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Structures/AG/out/1,2-CHDA.out

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+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > /home/gavin/Software/xtb-6.3.3/bin/crest OPT.xyz -opt vtight
+
+  -opt 2
+ =============================
+  # threads =           1
+ =============================
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          24
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.893379      0.0000      0.0000     1    0    0
+   3  C     2.895143    110.1463      0.0000     2    1    0
+   4  C     2.918338    110.9683    -58.3763     3    2    1
+   5  C     2.864460    108.9470   -179.4411     4    3    2
+   6  O     2.308530    120.0432    -61.8514     5    4    3
+   7  O     2.552158    120.6334   -179.8957     5    4    6
+   8  H     1.827817    121.5921   -359.9732     7    5    4
+   9  C     2.945834    112.0648   -237.4992     4    5    3
+  10  C     2.873080    111.8190   -300.3446     9    4    5
+  11  O     2.309692    119.9202    -61.7441    10    9    4
+  12  O     2.554873    120.6232   -178.8792    10    9   11
+  13  H     1.828742    121.1831   -180.5155    12   10    9
+  14  C     2.924898    110.5908   -122.4167     9   10    4
+  15  H     2.101528    109.8787    -58.8775    14    9   10
+  16  H     2.103830    109.8400   -240.9496    14    9   15
+  17  H     2.104288    107.7973   -242.3765     9   14   10
+  18  H     2.104328    108.2385   -120.1951     4    9    5
+  19  H     2.101585    109.8756   -239.3995     3    4    2
+  20  H     2.103674    109.9133   -241.0514     3    4   19
+  21  H     2.099834    109.6046   -120.6805     2    3    1
+  22  H     2.102304    109.5948   -118.6344     2    3   21
+  23  H     2.099881    109.5338    -59.9394     1    2   21
+  24  H     2.102227    109.6792   -241.3467     1    2   23
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.436
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 22 sec
+ Estimated runtime for a batch of 14 MTDs on 1 threads: 5 min 5 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.10
+*Meta-MD 13 finished*
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1200
+     Vbias exponent(α)  :    0.80
+*Meta-MD 14 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56199
+ 309 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 310 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 14 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 310 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 31 structures remain within     9.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56201
+ 335 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 336 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 16 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 336 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 35 structures remain within     9.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 19 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 2 finished*
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 3 finished*
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 5 finished*
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 211 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56212
+ 30 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           1
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    24
+number of points on xyz files  :    30
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 30
+ generating pairs ...         464
+ generated pairs           :         163
+ number of clash discarded :         272
+ average rmsd w.r.t input  : 2.41849
+ sd of ensemble            : 0.72497
+ number of new structures      :         125
+ removed identical structures  :          38
+ writing          125  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 125 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56573
+ 87 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 87 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56579
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00367 Eh or    2.30062kcal/mol
+ ...............................................
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56726
+ 293 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 294 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 29 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00169 Eh or    1.05782kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56739
+ 276 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 277 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 23 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 30 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 2 finished*
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 3 finished*
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 5 finished*
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 222 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 30 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           1
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    24
+number of points on xyz files  :    30
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 30
+ generating pairs ...         464
+ generated pairs           :          94
+ number of clash discarded :         341
+ average rmsd w.r.t input  : 1.99228
+ sd of ensemble            : 0.75891
+ number of new structures      :          63
+ removed identical structures  :          31
+ writing           63  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 63 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56727
+ 56 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 56 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 31 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56747
+ 28 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           1
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    24
+ number of points on xyz files  :    31
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    31
+ reference state Etot :  -39.5674748568000
+ number of doubles removed by rot/RMSD         :           3
+ total number unique points considered further :          28
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -39.56747    0.45839    0.45839    1    1     mtd3
+    2   1.057   -39.56579    0.07709    0.15415    2    2     mtd12
+    3   1.057   -39.56579    0.07706                          gc
+    4   1.122   -39.56569    0.06906    0.13811    3    2     md5
+    5   1.122   -39.56569    0.06905                          gc
+    6   1.185   -39.56559    0.06210    0.06210    4    1     md8
+    7   1.214   -39.56554    0.05916    0.05916    5    1     mtd5
+    8   1.423   -39.56521    0.04159    0.04159    6    1     mtd7
+    9   1.802   -39.56460    0.02195    0.02195    7    1     gc
+   10   1.804   -39.56460    0.02189    0.02189    8    1     mtd5
+   11   1.960   -39.56435    0.01683    0.03366    9    2     mtd7
+   12   1.960   -39.56435    0.01683                          gc
+   13   2.419   -39.56362    0.00776    0.00776   10    1     mtd11
+   14   4.566   -39.56020    0.00021    0.00041   11    2     mtd10
+   15   4.567   -39.56020    0.00021                          mtd5
+   16   4.737   -39.55993    0.00016    0.00031   12    2     mtd5
+   17   4.737   -39.55993    0.00016                          mtd1
+   18   5.093   -39.55936    0.00009    0.00017   13    2     mtd10
+   19   5.093   -39.55936    0.00009                          mtd6
+   20   5.233   -39.55914    0.00007    0.00007   14    1     gc
+   21   5.398   -39.55887    0.00005    0.00010   15    2     mtd5
+   22   5.398   -39.55887    0.00005                          mtd4
+   23   5.646   -39.55848    0.00003    0.00007   16    2     mtd10
+   24   5.646   -39.55848    0.00003                          mtd6
+   25   5.784   -39.55826    0.00003    0.00003   17    1     mtd1
+   26   5.798   -39.55824    0.00003    0.00003   18    1     mtd4
+   27   5.924   -39.55803    0.00002    0.00004   19    2     mtd1
+   28   5.924   -39.55803    0.00002                          mtd10
+T /K                                  :   298.15
+E lowest                              :   -39.56747
+ensemble average energy (kcal)        :    0.692
+ensemble entropy (J/mol K, cal/mol K) :   16.195    3.871
+ensemble free energy (kcal/mol)       :   -1.154
+population of lowest in %             :   45.839
+ number of unique conformers for further calc           19
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 4s
+                 MTD wall time :         0h :19m : 9s
+      multilevel OPT wall time :         0h :33m :45s
+                  MD wall time :         0h : 8m :31s
+                  GC wall time :         0h : 3m :24s
+--------------------
+Overall wall time  : 1h : 5m :11s
+ 
+ CREST terminated normally.

Structures/AG/out/1,3-CHDA.out

@@ -0,0 +1,613 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > /home/gavin/Software/xtb-6.3.3/bin/crest OPT.xyz -opt vtight
+
+  -opt 2
+ =============================
+  # threads =           1
+ =============================
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          24
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.877708      0.0000      0.0000     1    0    0
+   3  H     2.100012    112.6241      0.0000     2    1    0
+   4  H     2.103342    105.4805   -117.3003     2    1    3
+   5  C     2.957045    109.8361   -237.8842     2    1    3
+   6  C     2.866945    110.8291   -201.3998     5    2    1
+   7  O     2.310184    119.5218   -183.6850     6    5    2
+   8  O     2.554447    120.9674   -179.0617     6    5    7
+   9  H     1.828738    121.1802   -180.4142     8    6    5
+  10  H     2.102800    106.6457   -118.8398     5    6    2
+  11  C     2.956405    111.8123   -114.7500     5    6   10
+  12  C     2.891298    110.1925    -94.4301    11    5    6
+  13  C     2.855786    112.4656   -187.9634    12   11    5
+  14  O     2.308140    119.9923   -298.6025    13   12   11
+  15  O     2.552213    120.6760   -179.7057    13   12   14
+  16  H     1.827884    121.6320     -0.1831    15   13   12
+  17  C     2.948383    110.7767   -122.9139    12   13   11
+  18  H     2.101278    106.4093    -81.1765    17   12   13
+  19  H     2.101801    112.5957   -242.4894    17   12   18
+  20  H     2.104117    109.2539   -240.1148    12   17   13
+  21  H     2.101447    113.3144   -124.5582    11   12    5
+  22  H     2.104603    106.3359   -116.6788    11   12   21
+  23  H     2.099366    113.0397   -309.9203     1    2    3
+  24  H     2.103141    106.6355   -118.0601     1    2   23
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.435
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 24 sec
+ Estimated runtime for a batch of 14 MTDs on 1 threads: 5 min 41 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.10
+*Meta-MD 13 finished*
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1200
+     Vbias exponent(α)  :    0.80
+*Meta-MD 14 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55758
+ 494 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 495 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 34 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+*Meta-MD 1 finished*
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+*Meta-MD 2 finished*
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+*Meta-MD 3 finished*
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+*Meta-MD 4 finished*
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+*Meta-MD 5 finished*
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 8 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 9 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 10 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55793
+ 336 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 337 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 35 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 40 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 2 finished*
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 3 finished*
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 5 finished*
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 232 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 40 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           1
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    24
+number of points on xyz files  :    40
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 40
+ generating pairs ...         819
+ generated pairs           :         250
+ number of clash discarded :         530
+ average rmsd w.r.t input  : 2.24045
+ sd of ensemble            : 0.81158
+ number of new structures      :         141
+ removed identical structures  :         109
+ writing          141  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 141 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55805
+ 119 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 119 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 40 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55807
+ 33 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           1
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    24
+ number of points on xyz files  :    40
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    40
+ reference state Etot :  -39.5580740165000
+ number of doubles removed by rot/RMSD         :           7
+ total number unique points considered further :          33
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -39.55807    0.66250    0.66250    1    1     mtd9
+    2   0.880   -39.55667    0.15024    0.15024    2    1     mtd12
+    3   1.649   -39.55545    0.04109    0.04109    3    1     mtd10
+    4   1.707   -39.55535    0.03722    0.03722    4    1     md4
+    5   1.720   -39.55533    0.03644    0.03644    5    1     gc
+    6   2.390   -39.55427    0.01178    0.01178    6    1     mtd7
+    7   2.445   -39.55418    0.01073    0.01073    7    1     mtd13
+    8   2.472   -39.55413    0.01025    0.01025    8    1     mtd8
+    9   2.621   -39.55390    0.00797    0.00797    9    1     md7
+   10   2.789   -39.55363    0.00600    0.00600   10    1     mtd7
+   11   2.794   -39.55362    0.00596    0.00596   11    1     mtd7
+   12   2.943   -39.55338    0.00463    0.00463   12    1     mtd5
+   13   2.992   -39.55331    0.00427    0.00427   13    1     md7
+   14   3.125   -39.55309    0.00341    0.00341   14    1     gc
+   15   3.177   -39.55301    0.00312    0.00312   15    1     md8
+   16   3.372   -39.55270    0.00225    0.00225   16    1     mtd6
+   17   4.261   -39.55128    0.00050    0.00050   17    1     md7
+   18   4.431   -39.55101    0.00038    0.00038   18    1     mtd1
+   19   4.711   -39.55057    0.00023    0.00023   19    1     mtd10
+   20   4.971   -39.55015    0.00015    0.00015   20    1     gc
+   21   5.052   -39.55002    0.00013    0.00013   21    1     mtd9
+   22   5.082   -39.54998    0.00013    0.00013   22    1     mtd8
+   23   5.253   -39.54970    0.00009    0.00009   23    1     mtd9
+   24   5.288   -39.54965    0.00009    0.00009   24    1     gc
+   25   5.405   -39.54946    0.00007    0.00007   25    1     mtd5
+   26   5.431   -39.54942    0.00007    0.00007   26    1     mtd6
+   27   5.556   -39.54922    0.00006    0.00006   27    1     gc
+   28   5.667   -39.54904    0.00005    0.00005   28    1     mtd9
+   29   5.716   -39.54896    0.00004    0.00004   29    1     mtd1
+   30   5.722   -39.54895    0.00004    0.00004   30    1     mtd1
+   31   5.797   -39.54884    0.00004    0.00004   31    1     mtd4
+   32   5.906   -39.54866    0.00003    0.00003   32    1     gc
+   33   5.934   -39.54862    0.00003    0.00003   33    1     mtd6
+T /K                                  :   298.15
+E lowest                              :   -39.55807
+ensemble average energy (kcal)        :    0.525
+ensemble entropy (J/mol K, cal/mol K) :   10.785    2.578
+ensemble free energy (kcal/mol)       :   -0.769
+population of lowest in %             :   66.250
+ number of unique conformers for further calc           33
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 4s
+                 MTD wall time :         0h :10m :11s
+      multilevel OPT wall time :         0h :23m :35s
+                  MD wall time :         0h : 4m :54s
+                  GC wall time :         0h : 2m :50s
+--------------------
+Overall wall time  : 0h :42m :24s
+ 
+ CREST terminated normally.

Structures/AG/out/1,3-CHDM.out

@@ -0,0 +1,707 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          26
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.897576      0.0000      0.0000     1    0    0
+   3  C     2.897598    110.4295      0.0000     2    1    0
+   4  C     2.914628    110.5524    -58.4198     3    2    1
+   5  C     2.907381    110.0789   -179.4352     4    3    2
+   6  O     2.652220    110.8640   -183.8713     5    4    3
+   7  H     1.875950    107.0996   -264.8118     6    5    4
+   8  H     2.099505    107.7827   -239.9848     5    6    4
+   9  H     2.108411    110.9481   -243.6659     5    6    8
+  10  C     2.920466    111.3441   -238.0247     4    5    3
+  11  C     2.920468    110.8581   -179.6224    10    4    5
+  12  C     2.907370    111.3441   -180.3779    11   10    4
+  13  O     2.652232    110.8637   -298.1038    12   11   10
+  14  H     1.875947    107.0989    -95.1892    13   12   11
+  15  H     2.099498    107.7827   -120.0142    12   13   11
+  16  H     2.108406    110.9487   -116.3347    12   13   15
+  17  H     2.104497    108.1692   -119.5603    11   12   10
+  18  H     2.099414    109.3214   -239.4159    10   11    4
+  19  H     2.103897    109.4715   -241.4526    10   11   18
+  20  H     2.104491    108.8504   -119.1539     4   10    5
+  21  H     2.100991    110.0026   -239.6215     3    4    2
+  22  H     2.103364    109.8694   -240.9625     3    4   21
+  23  H     2.099867    109.5869   -120.8136     2    3    1
+  24  H     2.102225    109.5039   -118.5291     2    3   23
+  25  H     2.101005    108.9578    -59.7663     1    2   23
+  26  H     2.103356    109.1931   -241.9880     1    2   25
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.434
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 44 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 28 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1300
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0260
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 12 finished*
+*Meta-MD 11 finished*
+*Meta-MD 13 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43536
+ 408 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 409 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 99 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 6 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 5 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+*Meta-MD 1 finished*
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+*Meta-MD 12 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43545
+ 346 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 347 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 83 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 123 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+*MD 3 finished*
+*MD 8 finished*
+*MD 1 finished*
+*MD 7 finished*
+*MD 2 finished*
+*MD 4 finished*
+*MD 5 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 315 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 123 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    26
+number of points on xyz files  :   123
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                123
+ generating pairs ...        7625
+  43.9 % done
+ generated pairs           :        3129
+ number of clash discarded :        4374
+ average rmsd w.r.t input  : 1.87524
+ sd of ensemble            : 0.53251
+ number of new structures      :          70
+ removed identical structures  :         430
+ writing           70  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 70 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43543
+ 62 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 62 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 126 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43562
+ 126 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    26
+ number of points on xyz files  :   126
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   126
+ reference state Etot :  -33.4356234755000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :         126
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -33.43562    0.04890    0.09779    1    2     mtd12
+    2   0.000   -33.43562    0.04889                          mtd1
+    3   0.007   -33.43561    0.04835    0.09670    2    2     md4
+    4   0.007   -33.43561    0.04835                          mtd9
+    5   0.096   -33.43547    0.04161    0.04161    3    1     mtd10
+    6   0.188   -33.43532    0.03559    0.07118    4    2     mtd4
+    7   0.188   -33.43532    0.03559                          mtd3
+    8   0.263   -33.43520    0.03137    0.06273    5    2     md2
+    9   0.263   -33.43520    0.03136                          mtd6
+   10   0.266   -33.43520    0.03123    0.03123    6    1     md4
+   11   0.295   -33.43515    0.02975    0.05950    7    2     mtd5
+   12   0.295   -33.43515    0.02975                          mtd2
+   13   0.323   -33.43511    0.02836    0.05671    8    2     mtd7
+   14   0.323   -33.43511    0.02835                          gc
+   15   0.362   -33.43505    0.02654    0.05307    9    2     md8
+   16   0.363   -33.43505    0.02652                          mtd6
+   17   0.440   -33.43492    0.02329    0.04657   10    2     mtd2
+   18   0.440   -33.43492    0.02329                          mtd2
+   19   0.485   -33.43485    0.02157    0.04314   11    2     mtd7
+   20   0.485   -33.43485    0.02157                          mtd2
+   21   0.520   -33.43479    0.02033    0.07648   12    4     mtd6
+   22   0.520   -33.43479    0.02033                          mtd3
+   23   0.596   -33.43467    0.01791                          mtd8
+   24   0.596   -33.43467    0.01791                          md8
+   25   0.647   -33.43459    0.01641    0.03282   13    2     mtd4
+   26   0.648   -33.43459    0.01641                          mtd3
+   27   0.692   -33.43452    0.01523    0.03046   14    2     mtd11
+   28   0.692   -33.43452    0.01523                          mtd9
+   29   0.700   -33.43451    0.01502    0.01502   15    1     md6
+   30   0.728   -33.43446    0.01432    0.02863   16    2     mtd5
+   31   0.729   -33.43446    0.01431                          mtd5
+   32   0.953   -33.43410    0.00980    0.01959   17    2     mtd5
+   33   0.954   -33.43410    0.00979                          mtd2
+   34   1.006   -33.43402    0.00896    0.00896   18    1     mtd5
+   35   1.097   -33.43387    0.00768    0.00768   19    1     mtd2
+   36   1.182   -33.43374    0.00666    0.00666   20    1     mtd3
+   37   1.235   -33.43365    0.00609    0.02386   21    4     gc
+   38   1.236   -33.43365    0.00609                          mtd12
+   39   1.260   -33.43362    0.00585                          mtd5
+   40   1.260   -33.43362    0.00584                          gc
+   41   1.358   -33.43346    0.00495    0.00990   22    2     mtd1
+   42   1.358   -33.43346    0.00495                          mtd6
+   43   1.405   -33.43338    0.00457    0.00914   23    2     mtd4
+   44   1.405   -33.43338    0.00457                          md6
+   45   1.580   -33.43311    0.00341    0.00681   24    2     mtd9
+   46   1.580   -33.43311    0.00340                          mtd14
+   47   1.590   -33.43309    0.00335    0.00669   25    2     mtd9
+   48   1.591   -33.43309    0.00334                          mtd2
+   49   1.620   -33.43304    0.00318    0.01196   26    4     mtd3
+   50   1.621   -33.43304    0.00318                          mtd1
+   51   1.696   -33.43292    0.00280                          mtd9
+   52   1.696   -33.43292    0.00280                          mtd5
+   53   1.640   -33.43301    0.00308    0.00616   27    2     mtd5
+   54   1.640   -33.43301    0.00308                          mtd3
+   55   1.684   -33.43294    0.00286    0.01071   28    4     mtd6
+   56   1.684   -33.43294    0.00286                          mtd11
+   57   1.764   -33.43281    0.00250                          md8
+   58   1.764   -33.43281    0.00250                          mtd5
+   59   1.700   -33.43291    0.00278    0.00556   29    2     mtd3
+   60   1.700   -33.43291    0.00278                          mtd6
+   61   1.710   -33.43290    0.00273    0.00273   30    1     mtd14
+   62   1.749   -33.43284    0.00256    0.00513   31    2     mtd6
+   63   1.749   -33.43284    0.00256                          gc
+   64   1.851   -33.43267    0.00216    0.00431   32    2     mtd2
+   65   1.852   -33.43267    0.00215                          mtd9
+   66   1.860   -33.43266    0.00212    0.00424   33    2     mtd2
+   67   1.860   -33.43266    0.00212                          mtd12
+   68   2.019   -33.43241    0.00162    0.00325   34    2     mtd2
+   69   2.020   -33.43241    0.00162                          mtd1
+   70   2.805   -33.43115    0.00043    0.00086   35    2     gc
+   71   2.805   -33.43115    0.00043                          mtd6
+   72   2.951   -33.43092    0.00034    0.00034   36    1     mtd6
+   73   3.001   -33.43084    0.00031    0.00031   37    1     mtd11
+   74   3.022   -33.43081    0.00030    0.00060   38    2     mtd11
+   75   3.022   -33.43081    0.00030                          mtd5
+   76   3.286   -33.43039    0.00019    0.00019   39    1     mtd9
+   77   3.659   -33.42979    0.00010    0.00010   40    1     mtd3
+   78   3.679   -33.42976    0.00010    0.00020   41    2     mtd10
+   79   3.679   -33.42976    0.00010                          mtd8
+   80   4.169   -33.42898    0.00004    0.00004   42    1     mtd8
+   81   4.441   -33.42855    0.00003    0.00003   43    1     mtd1
+   82   4.512   -33.42843    0.00002    0.00002   44    1     mtd10
+   83   4.646   -33.42822    0.00002    0.00002   45    1     mtd8
+   84   4.678   -33.42817    0.00002    0.00002   46    1     mtd4
+   85   4.704   -33.42813    0.00002    0.00002   47    1     mtd10
+   86   4.854   -33.42789    0.00001    0.00003   48    2     mtd14
+   87   4.854   -33.42789    0.00001                          mtd14
+   88   4.857   -33.42788    0.00001    0.00001   49    1     mtd1
+   89   4.868   -33.42787    0.00001    0.00003   50    2     mtd14
+   90   4.870   -33.42786    0.00001                          mtd4
+   91   4.897   -33.42782    0.00001    0.00003   51    2     mtd4
+   92   4.897   -33.42782    0.00001                          mtd1
+   93   4.899   -33.42782    0.00001    0.00001   52    1     mtd13
+   94   5.072   -33.42754    0.00001    0.00001   53    1     mtd10
+   95   5.117   -33.42747    0.00001    0.00001   54    1     mtd14
+   96   5.127   -33.42745    0.00001    0.00002   55    2     mtd4
+   97   5.127   -33.42745    0.00001                          mtd1
+   98   5.170   -33.42738    0.00001    0.00001   56    1     mtd14
+   99   5.186   -33.42736    0.00001    0.00001   57    1     mtd1
+  100   5.194   -33.42735    0.00001    0.00001   58    1     mtd10
+  101   5.207   -33.42733    0.00001    0.00002   59    2     mtd7
+  102   5.208   -33.42732    0.00001                          mtd1
+  103   5.276   -33.42722    0.00001    0.00001   60    1     mtd7
+  104   5.300   -33.42718    0.00001    0.00001   61    2     mtd8
+  105   5.301   -33.42718    0.00001                          gc
+  106   5.375   -33.42706    0.00001    0.00001   62    2     mtd10
+  107   5.376   -33.42706    0.00001                          mtd7
+  108   5.452   -33.42693    0.00000    0.00000   63    1     mtd7
+  109   5.488   -33.42688    0.00000    0.00000   64    1     mtd14
+  110   5.520   -33.42683    0.00000    0.00000   65    1     mtd10
+  111   5.608   -33.42669    0.00000    0.00001   66    2     mtd10
+  112   5.608   -33.42669    0.00000                          mtd4
+  113   5.695   -33.42655    0.00000    0.00001   67    2     mtd10
+  114   5.695   -33.42655    0.00000                          mtd10
+  115   5.699   -33.42654    0.00000    0.00001   68    2     mtd4
+  116   5.699   -33.42654    0.00000                          gc
+  117   5.744   -33.42647    0.00000    0.00000   69    1     mtd7
+  118   5.834   -33.42633    0.00000    0.00000   70    1     mtd7
+  119   5.881   -33.42625    0.00000    0.00000   71    1     mtd14
+  120   5.913   -33.42620    0.00000    0.00000   72    1     mtd4
+  121   5.927   -33.42618    0.00000    0.00000   73    2     mtd8
+  122   5.927   -33.42618    0.00000                          gc
+  123   5.929   -33.42618    0.00000    0.00000   74    1     mtd4
+  124   5.943   -33.42615    0.00000    0.00000   75    1     gc
+  125   5.950   -33.42614    0.00000    0.00000   76    1     mtd4
+  126   5.976   -33.42610    0.00000    0.00000   77    1     mtd7
+T /K                                  :   298.15
+E lowest                              :   -33.43562
+ensemble average energy (kcal)        :    0.481
+ensemble entropy (J/mol K, cal/mol K) :   31.835    7.609
+ensemble free energy (kcal/mol)       :   -2.269
+population of lowest in %             :    9.779
+ number of unique conformers for further calc           77
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 2m : 2s
+      multilevel OPT wall time :         0h : 5m : 7s
+                  MD wall time :         0h : 1m :18s
+                  GC wall time :         0h : 0m :19s
+--------------------
+Overall wall time  : 0h : 9m :15s
+ 
+ CREST terminated normally.

Structures/AG/out/1,3-PROP.out

@@ -0,0 +1,643 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          13
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.648394      0.0000      0.0000     1    0    0
+   3  H     1.876309    106.6596      0.0000     2    1    0
+   4  C     2.894534    110.2571    -78.0293     1    2    3
+   5  C     2.894888    111.8876   -178.2376     4    1    2
+   6  O     2.650126    111.1013    -60.5615     5    4    1
+   7  H     1.876133    106.6418    -76.5392     6    5    4
+   8  H     2.099267    108.7662   -121.0213     5    6    4
+   9  H     2.104595    110.0518   -116.7635     5    6    8
+  10  H     2.100745    108.6899   -120.3292     4    5    1
+  11  H     2.100831    109.2605   -118.1566     4    5   10
+  12  H     2.099307    109.6689   -240.8410     1    4    2
+  13  H     2.105129    111.1819   -241.5619     1    4   12
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.994
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 47 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 1 min 34 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0650
+     Vbias exponent(α)  :    0.80
+*Meta-MD 4 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0130
+     Vbias exponent(α)  :    0.10
+*Meta-MD 3 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 1 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61919
+ 359 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 360 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 71 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 1 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0098
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 5 finished*
+*Meta-MD 6 finished*
+*Meta-MD 7 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61921
+ 307 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 308 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 66 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 74 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+*MD 6 finished*
+*MD 5 finished*
+*MD 7 finished*
+*MD 1 finished*
+*MD 3 finished*
+*MD 2 finished*
+*MD 4 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 266 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 74 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    13
+number of points on xyz files  :    74
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 74
+ generating pairs ...        2774
+ generated pairs           :        2697
+ number of clash discarded :           4
+ average rmsd w.r.t input  : 2.37191
+ sd of ensemble            : 0.62947
+ number of new structures      :          80
+ removed identical structures  :         420
+ writing           80  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 80 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61927
+ 45 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 45 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 77 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -18.61928
+ 76 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    13
+ number of points on xyz files  :    77
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    77
+ reference state Etot :  -18.6192820018000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :          76
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -18.61928    0.19918    0.79672    1    4     md3
+    2   0.000   -18.61928    0.19918                          mtd2
+    3   0.000   -18.61928    0.19918                          mtd2
+    4   0.000   -18.61928    0.19918                          md4
+    5   1.514   -18.61687    0.01551    0.06203    2    4     mtd5
+    6   1.514   -18.61687    0.01551                          mtd6
+    7   1.514   -18.61687    0.01551                          mtd7
+    8   1.514   -18.61687    0.01551                          mtd3
+    9   1.909   -18.61624    0.00796    0.03184    3    4     mtd11
+   10   1.909   -18.61624    0.00796                          mtd12
+   11   1.909   -18.61624    0.00796                          mtd10
+   12   1.909   -18.61624    0.00796                          mtd11
+   13   1.963   -18.61615    0.00727    0.02908    4    4     mtd2
+   14   1.963   -18.61615    0.00727                          mtd4
+   15   1.963   -18.61615    0.00727                          md7
+   16   1.963   -18.61615    0.00727                          mtd13
+   17   2.273   -18.61566    0.00431    0.01723    5    4     mtd4
+   18   2.273   -18.61566    0.00431                          mtd2
+   19   2.273   -18.61566    0.00431                          mtd14
+   20   2.273   -18.61566    0.00431                          mtd3
+   21   2.437   -18.61540    0.00327    0.00654    6    2     mtd2
+   22   2.437   -18.61540    0.00327                          mtd11
+   23   2.532   -18.61525    0.00279    0.02143    7    8     mtd6
+   24   2.532   -18.61525    0.00279                          mtd7
+   25   2.532   -18.61525    0.00279                          mtd1
+   26   2.532   -18.61525    0.00279                          mtd1
+   27   2.579   -18.61517    0.00257                          mtd2
+   28   2.579   -18.61517    0.00257                          mtd9
+   29   2.579   -18.61517    0.00257                          mtd12
+   30   2.579   -18.61517    0.00257                          mtd5
+   31   2.637   -18.61508    0.00233    0.00934    8    4     gc
+   32   2.637   -18.61508    0.00233                          mtd12
+   33   2.637   -18.61508    0.00233                          md2
+   34   2.637   -18.61508    0.00233                          mtd9
+   35   2.637   -18.61508    0.00233    0.00467    9    2     mtd11
+   36   2.637   -18.61508    0.00233                          mtd2
+   37   2.779   -18.61485    0.00184    0.00367   10    2     mtd9
+   38   2.779   -18.61485    0.00184                          mtd12
+   39   3.054   -18.61442    0.00116    0.00462   11    4     md8
+   40   3.054   -18.61442    0.00116                          mtd4
+   41   3.054   -18.61442    0.00116                          mtd1
+   42   3.054   -18.61442    0.00116                          mtd3
+   43   3.084   -18.61437    0.00110    0.00220   12    2     mtd9
+   44   3.084   -18.61437    0.00110                          md6
+   45   3.246   -18.61411    0.00084    0.00334   13    4     mtd1
+   46   3.246   -18.61411    0.00084                          mtd3
+   47   3.246   -18.61411    0.00083                          mtd3
+   48   3.246   -18.61411    0.00083                          mtd9
+   49   3.535   -18.61365    0.00051    0.00103   14    2     mtd3
+   50   3.535   -18.61365    0.00051                          mtd8
+   51   3.535   -18.61365    0.00051    0.00103   15    2     mtd5
+   52   3.535   -18.61365    0.00051                          mtd10
+   53   3.753   -18.61330    0.00036    0.00107   16    3     mtd1
+   54   3.754   -18.61330    0.00036                          mtd5
+   55   3.754   -18.61330    0.00036                          mtd14
+   56   3.754   -18.61330    0.00036    0.00036   17    1     mtd3
+   57   3.772   -18.61327    0.00034    0.00138   18    4     mtd4
+   58   3.772   -18.61327    0.00034                          gc
+   59   3.772   -18.61327    0.00034                          mtd7
+   60   3.772   -18.61327    0.00034                          mtd1
+   61   3.837   -18.61317    0.00031    0.00123   19    4     mtd6
+   62   3.837   -18.61317    0.00031                          mtd6
+   63   3.837   -18.61317    0.00031                          mtd14
+   64   3.837   -18.61317    0.00031                          gc
+   65   4.133   -18.61270    0.00019    0.00075   20    4     mtd4
+   66   4.133   -18.61270    0.00019                          mtd13
+   67   4.133   -18.61270    0.00019                          mtd6
+   68   4.133   -18.61270    0.00019                          mtd7
+   69   4.561   -18.61201    0.00009    0.00009   21    1     mtd2
+   70   4.652   -18.61187    0.00008    0.00008   22    1     mtd3
+   71   4.737   -18.61173    0.00007    0.00007   23    1     mtd7
+   72   4.893   -18.61148    0.00005    0.00016   24    3     mtd1
+   73   4.893   -18.61148    0.00005                          mtd13
+   74   4.893   -18.61148    0.00005                          mtd5
+   75   4.894   -18.61148    0.00005    0.00005   25    1     gc
+   76   5.618   -18.61033    0.00002    0.00002   26    1     mtd5
+T /K                                  :   298.15
+E lowest                              :   -18.61928
+ensemble average energy (kcal)        :    0.428
+ensemble entropy (J/mol K, cal/mol K) :   19.421    4.642
+ensemble free energy (kcal/mol)       :   -1.384
+population of lowest in %             :   79.672
+ number of unique conformers for further calc           26
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 0m :42s
+      multilevel OPT wall time :         0h : 2m : 3s
+                  MD wall time :         0h : 0m :20s
+                  GC wall time :         0h : 0m :15s
+--------------------
+Overall wall time  : 0h : 3m :28s
+ 
+ CREST terminated normally.

Structures/AG/out/1,4-BUT.out

@@ -0,0 +1,786 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          16
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.648178      0.0000      0.0000     1    0    0
+   3  H     1.876420    106.6959      0.0000     2    1    0
+   4  C     2.898299    110.1561    -77.3272     1    2    3
+   5  C     2.904433    113.3929   -175.8957     4    1    2
+   6  C     2.898508    113.4672    -64.9291     5    4    1
+   7  O     2.648242    110.1617   -178.7299     6    5    4
+   8  H     1.876384    106.7175   -284.5817     7    6    5
+   9  H     2.094905    107.7316   -239.3121     6    7    5
+  10  H     2.105197    110.0815   -243.1704     6    7    9
+  11  H     2.101127    109.6462   -122.9398     5    6    4
+  12  H     2.101183    108.0630   -117.6283     5    6   11
+  13  H     2.101235    109.6328   -236.9280     4    5    1
+  14  H     2.101280    107.7913   -242.5273     4    5   13
+  15  H     2.099198    109.4901   -241.1534     1    4    2
+  16  H     2.101442    111.8754   -241.1228     1    4   15
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.993
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 54 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 1 min 48 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0800
+     Vbias exponent(α)  :    0.80
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0160
+     Vbias exponent(α)  :    0.10
+*Meta-MD 5 finished*
+*Meta-MD 4 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 7 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78351
+ 512 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 513 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 168 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+*Meta-MD 5 finished*
+*Meta-MD 6 finished*
+*Meta-MD 4 finished*
+*Meta-MD 12 finished*
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+*Meta-MD 3 finished*
+     MD time /ps        :     5.0
+*Meta-MD 1 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78362
+ 463 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 464 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 164 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 211 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+*MD 1 finished*
+*MD 2 finished*
+*MD 5 finished*
+*MD 6 finished*
+*MD 3 finished*
+*MD 4 finished*
+*MD 7 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 403 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 213 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    16
+number of points on xyz files  :   213
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                213
+ generating pairs ...       22790
+  66.7 % done
+  81.7 % done
+ generated pairs           :       21076
+ number of clash discarded :        1502
+ average rmsd w.r.t input  : 2.81007
+ sd of ensemble            : 0.60743
+ number of new structures      :          26
+ removed identical structures  :         474
+ writing           26  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 26 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 12 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 12 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 214 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78364
+ 214 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    16
+ number of points on xyz files  :   214
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   214
+ reference state Etot :  -21.7836439312000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :         214
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -21.78364    0.13864    0.55456    1    4     md8
+    2   0.000   -21.78364    0.13864                          md3
+    3   0.000   -21.78364    0.13864                          mtd11
+    4   0.000   -21.78364    0.13864                          mtd8
+    5   1.218   -21.78170    0.01778    0.07111    2    4     gc
+    6   1.218   -21.78170    0.01778                          md4
+    7   1.218   -21.78170    0.01778                          md1
+    8   1.218   -21.78170    0.01778                          mtd12
+    9   1.358   -21.78148    0.01405    0.02809    3    2     mtd11
+   10   1.358   -21.78148    0.01404                          md5
+   11   1.405   -21.78141    0.01297    0.02594    4    2     mtd8
+   12   1.405   -21.78141    0.01297                          mtd8
+   13   1.423   -21.78138    0.01259    0.03777    5    3     mtd10
+   14   1.423   -21.78138    0.01259                          md7
+   15   1.423   -21.78138    0.01259                          mtd13
+   16   1.642   -21.78103    0.00869    0.01738    6    2     mtd13
+   17   1.642   -21.78103    0.00869                          gc
+   18   1.682   -21.78096    0.00813    0.01626    7    2     mtd4
+   19   1.682   -21.78096    0.00813                          mtd12
+   20   1.745   -21.78086    0.00731    0.02193    8    3     mtd2
+   21   1.745   -21.78086    0.00731                          mtd5
+   22   1.745   -21.78086    0.00731                          mtd13
+   23   1.952   -21.78053    0.00516    0.03978    9    8     mtd6
+   24   1.952   -21.78053    0.00516                          mtd3
+   25   1.952   -21.78053    0.00516                          mtd12
+   26   1.952   -21.78053    0.00516                          mtd5
+   27   1.996   -21.78046    0.00479                          md6
+   28   1.996   -21.78046    0.00479                          mtd12
+   29   1.996   -21.78046    0.00479                          mtd8
+   30   1.996   -21.78046    0.00479                          mtd12
+   31   1.991   -21.78047    0.00483    0.01933   10    4     mtd9
+   32   1.991   -21.78047    0.00483                          mtd4
+   33   1.991   -21.78047    0.00483                          mtd9
+   34   1.991   -21.78047    0.00483                          mtd11
+   35   2.068   -21.78035    0.00424    0.00848   11    2     mtd7
+   36   2.068   -21.78035    0.00424                          mtd8
+   37   2.071   -21.78034    0.00422    0.01265   12    3     md7
+   38   2.072   -21.78034    0.00421                          mtd2
+   39   2.072   -21.78034    0.00421                          mtd9
+   40   2.151   -21.78022    0.00368    0.00737   13    2     mtd1
+   41   2.151   -21.78022    0.00368                          mtd5
+   42   2.248   -21.78006    0.00313    0.01252   14    4     mtd6
+   43   2.248   -21.78006    0.00313                          mtd5
+   44   2.248   -21.78006    0.00313                          mtd3
+   45   2.248   -21.78006    0.00313                          mtd3
+   46   2.272   -21.78002    0.00300    0.00601   15    2     mtd10
+   47   2.273   -21.78002    0.00300                          mtd5
+   48   2.273   -21.78002    0.00300    0.00300   16    1     mtd9
+   49   2.275   -21.78002    0.00299    0.00299   17    1     mtd1
+   50   2.286   -21.78000    0.00294    0.00587   18    2     mtd14
+   51   2.286   -21.78000    0.00294                          mtd1
+   52   2.342   -21.77991    0.00267    0.01069   19    4     mtd2
+   53   2.342   -21.77991    0.00267                          mtd3
+   54   2.342   -21.77991    0.00267                          mtd11
+   55   2.342   -21.77991    0.00267                          mtd8
+   56   2.459   -21.77972    0.00219    0.01067   20    5     mtd1
+   57   2.459   -21.77972    0.00219                          mtd9
+   58   2.460   -21.77972    0.00219                          mtd14
+   59   2.460   -21.77972    0.00219                          mtd12
+   60   2.541   -21.77959    0.00191                          mtd4
+   61   2.485   -21.77968    0.00210    0.00839   21    4     mtd4
+   62   2.485   -21.77968    0.00210                          md2
+   63   2.485   -21.77968    0.00210                          mtd4
+   64   2.486   -21.77968    0.00210                          md5
+   65   2.539   -21.77960    0.00192    0.00192   22    1     mtd11
+   66   2.539   -21.77960    0.00191    0.00191   23    1     mtd7
+   67   2.541   -21.77959    0.00191    0.00573   24    3     mtd10
+   68   2.541   -21.77959    0.00191                          mtd5
+   69   2.541   -21.77959    0.00191                          mtd1
+   70   2.573   -21.77954    0.00181    0.00543   25    3     mtd11
+   71   2.573   -21.77954    0.00181                          mtd3
+   72   2.573   -21.77954    0.00181                          mtd8
+   73   2.633   -21.77945    0.00164    0.00327   26    2     mtd2
+   74   2.633   -21.77945    0.00164                          mtd11
+   75   2.685   -21.77936    0.00150    0.00150   27    1     md6
+   76   2.686   -21.77936    0.00150    0.00150   28    1     mtd10
+   77   2.738   -21.77928    0.00137    0.00274   29    2     mtd13
+   78   2.739   -21.77928    0.00137                          mtd4
+   79   2.764   -21.77924    0.00131    0.00525   30    4     mtd1
+   80   2.764   -21.77924    0.00131                          mtd1
+   81   2.764   -21.77924    0.00131                          mtd1
+   82   2.764   -21.77924    0.00131                          mtd2
+   83   2.824   -21.77914    0.00118    0.00474   31    4     mtd7
+   84   2.824   -21.77914    0.00118                          mtd3
+   85   2.824   -21.77914    0.00118                          mtd13
+   86   2.824   -21.77914    0.00118                          mtd3
+   87   2.828   -21.77914    0.00118    0.00471   32    4     mtd7
+   88   2.828   -21.77914    0.00118                          mtd13
+   89   2.828   -21.77914    0.00118                          mtd12
+   90   2.828   -21.77914    0.00118                          mtd14
+   91   2.875   -21.77906    0.00109    0.00326   33    3     mtd7
+   92   2.875   -21.77906    0.00109                          mtd3
+   93   2.875   -21.77906    0.00109                          mtd6
+   94   2.875   -21.77906    0.00109    0.00109   34    1     mtd10
+   95   2.893   -21.77903    0.00106    0.00106   35    1     mtd5
+   96   2.893   -21.77903    0.00106    0.00106   36    1     mtd12
+   97   2.893   -21.77903    0.00105    0.00105   37    1     mtd5
+   98   3.044   -21.77879    0.00082    0.00245   38    3     mtd10
+   99   3.044   -21.77879    0.00082                          mtd14
+  100   3.044   -21.77879    0.00082                          mtd14
+  101   3.131   -21.77865    0.00071    0.00212   39    3     mtd2
+  102   3.131   -21.77865    0.00071                          mtd6
+  103   3.131   -21.77865    0.00071                          mtd1
+  104   3.142   -21.77864    0.00069    0.00139   40    2     mtd9
+  105   3.142   -21.77864    0.00069                          mtd7
+  106   3.143   -21.77864    0.00069    0.00138   41    2     mtd6
+  107   3.143   -21.77864    0.00069                          mtd7
+  108   3.280   -21.77842    0.00055    0.00219   42    4     mtd12
+  109   3.281   -21.77842    0.00055                          mtd10
+  110   3.281   -21.77842    0.00055                          mtd2
+  111   3.281   -21.77842    0.00055                          md7
+  112   3.302   -21.77838    0.00053    0.00159   43    3     mtd7
+  113   3.302   -21.77838    0.00053                          mtd2
+  114   3.302   -21.77838    0.00053                          mtd7
+  115   3.304   -21.77838    0.00053    0.00211   44    4     mtd8
+  116   3.304   -21.77838    0.00053                          mtd9
+  117   3.304   -21.77838    0.00053                          mtd2
+  118   3.304   -21.77838    0.00053                          mtd9
+  119   3.320   -21.77835    0.00051    0.00205   45    4     mtd11
+  120   3.320   -21.77835    0.00051                          mtd12
+  121   3.320   -21.77835    0.00051                          mtd5
+  122   3.320   -21.77835    0.00051                          mtd5
+  123   3.341   -21.77832    0.00050    0.00099   46    2     mtd12
+  124   3.341   -21.77832    0.00050                          mtd10
+  125   3.341   -21.77832    0.00050    0.00050   47    1     mtd12
+  126   3.342   -21.77832    0.00049    0.00049   48    1     mtd14
+  127   3.410   -21.77821    0.00044    0.00132   49    3     md3
+  128   3.410   -21.77821    0.00044                          md6
+  129   3.410   -21.77821    0.00044                          mtd11
+  130   3.476   -21.77810    0.00039    0.00039   50    1     mtd1
+  131   3.505   -21.77806    0.00038    0.00113   51    3     mtd2
+  132   3.505   -21.77806    0.00038                          mtd7
+  133   3.505   -21.77806    0.00038                          mtd7
+  134   3.589   -21.77793    0.00033    0.00065   52    2     mtd10
+  135   3.589   -21.77792    0.00033                          mtd6
+  136   3.589   -21.77792    0.00033    0.00033   53    1     mtd10
+  137   3.591   -21.77792    0.00033    0.00033   54    1     mtd11
+  138   3.592   -21.77792    0.00032    0.00065   55    2     mtd9
+  139   3.592   -21.77792    0.00032                          mtd8
+  140   3.600   -21.77791    0.00032    0.00064   56    2     mtd2
+  141   3.600   -21.77791    0.00032                          mtd7
+  142   3.602   -21.77790    0.00032    0.00032   57    1     mtd14
+  143   3.607   -21.77790    0.00032    0.00032   58    1     mtd7
+  144   3.625   -21.77787    0.00031    0.00123   59    4     mtd8
+  145   3.625   -21.77787    0.00031                          mtd1
+  146   3.625   -21.77787    0.00031                          mtd1
+  147   3.625   -21.77787    0.00031                          mtd3
+  148   3.710   -21.77773    0.00027    0.00106   60    4     mtd1
+  149   3.710   -21.77773    0.00027                          mtd12
+  150   3.710   -21.77773    0.00027                          mtd14
+  151   3.710   -21.77773    0.00027                          mtd1
+  152   3.735   -21.77769    0.00026    0.00051   61    2     mtd5
+  153   3.735   -21.77769    0.00025                          mtd10
+  154   3.735   -21.77769    0.00025    0.00025   62    1     mtd5
+  155   3.807   -21.77758    0.00023    0.00045   63    2     mtd11
+  156   3.808   -21.77758    0.00023                          mtd14
+  157   3.933   -21.77738    0.00018    0.00018   64    1     mtd10
+  158   3.933   -21.77738    0.00018    0.00036   65    2     mtd7
+  159   3.934   -21.77738    0.00018                          mtd7
+  160   3.934   -21.77737    0.00018    0.00055   66    3     mtd5
+  161   3.934   -21.77737    0.00018                          md7
+  162   3.935   -21.77737    0.00018                          mtd12
+  163   3.949   -21.77735    0.00018    0.00018   67    1     mtd1
+  164   3.949   -21.77735    0.00018    0.00018   68    1     mtd1
+  165   3.949   -21.77735    0.00018    0.00018   69    1     mtd6
+  166   3.964   -21.77733    0.00017    0.00052   70    3     mtd4
+  167   3.964   -21.77733    0.00017                          mtd11
+  168   3.964   -21.77733    0.00017                          mtd2
+  169   4.016   -21.77724    0.00016    0.00063   71    4     mtd5
+  170   4.016   -21.77724    0.00016                          mtd9
+  171   4.017   -21.77724    0.00016                          mtd8
+  172   4.017   -21.77724    0.00016                          mtd8
+  173   4.076   -21.77715    0.00014    0.00014   72    1     mtd11
+  174   4.077   -21.77715    0.00014    0.00029   73    2     mtd4
+  175   4.077   -21.77715    0.00014                          mtd11
+  176   4.092   -21.77712    0.00014    0.00056   74    4     mtd9
+  177   4.092   -21.77712    0.00014                          mtd3
+  178   4.092   -21.77712    0.00014                          mtd10
+  179   4.092   -21.77712    0.00014                          mtd8
+  180   4.106   -21.77710    0.00014    0.00027   75    2     mtd7
+  181   4.107   -21.77710    0.00014                          mtd1
+  182   4.106   -21.77710    0.00014    0.00014   76    1     mtd7
+  183   4.165   -21.77701    0.00012    0.00037   77    3     mtd4
+  184   4.165   -21.77701    0.00012                          mtd2
+  185   4.165   -21.77701    0.00012                          mtd14
+  186   4.165   -21.77701    0.00012    0.00012   78    1     mtd6
+  187   4.186   -21.77697    0.00012    0.00024   79    2     mtd7
+  188   4.189   -21.77697    0.00012                          mtd10
+  189   4.186   -21.77697    0.00012    0.00024   80    2     mtd7
+  190   4.186   -21.77697    0.00012                          mtd6
+  191   4.250   -21.77687    0.00011    0.00011   81    1     md3
+  192   4.255   -21.77686    0.00011    0.00011   82    1     gc
+  193   4.430   -21.77658    0.00008    0.00008   83    1     mtd2
+  194   4.434   -21.77658    0.00008    0.00008   84    1     mtd1
+  195   4.559   -21.77638    0.00006    0.00019   85    3     mtd1
+  196   4.559   -21.77638    0.00006                          mtd9
+  197   4.560   -21.77638    0.00006                          mtd2
+  198   4.592   -21.77633    0.00006    0.00012   86    2     mtd12
+  199   4.593   -21.77633    0.00006                          mtd7
+  200   4.593   -21.77632    0.00006    0.00006   87    1     mtd1
+  201   4.809   -21.77598    0.00004    0.00008   88    2     mtd9
+  202   4.809   -21.77598    0.00004                          mtd12
+  203   5.105   -21.77551    0.00003    0.00003   89    1     mtd10
+  204   5.131   -21.77547    0.00002    0.00005   90    2     mtd14
+  205   5.131   -21.77547    0.00002                          mtd7
+  206   5.258   -21.77527    0.00002    0.00006   91    3     mtd5
+  207   5.258   -21.77527    0.00002                          md7
+  208   5.258   -21.77527    0.00002                          mtd11
+  209   5.426   -21.77500    0.00001    0.00001   92    1     mtd9
+  210   5.433   -21.77499    0.00001    0.00001   93    1     mtd2
+  211   5.599   -21.77472    0.00001    0.00002   94    2     mtd2
+  212   5.599   -21.77472    0.00001                          mtd2
+  213   5.871   -21.77429    0.00001    0.00001   95    2     mtd2
+  214   5.871   -21.77429    0.00001                          mtd7
+T /K                                  :   298.15
+E lowest                              :   -21.78364
+ensemble average energy (kcal)        :    0.868
+ensemble entropy (J/mol K, cal/mol K) :   28.593    6.834
+ensemble free energy (kcal/mol)       :   -2.038
+population of lowest in %             :   55.456
+ number of unique conformers for further calc           95
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 0m :54s
+      multilevel OPT wall time :         0h : 2m :41s
+                  MD wall time :         0h : 0m :33s
+                  GC wall time :         0h : 0m : 7s
+--------------------
+Overall wall time  : 0h : 4m :29s
+ 
+ CREST terminated normally.

Structures/AG/out/1,4-CHDA.out

@@ -0,0 +1,787 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          24
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.900997      0.0000      0.0000     1    0    0
+   3  C     2.916102    110.8225      0.0000     2    1    0
+   4  C     2.859064    111.8796   -179.8607     3    2    1
+   5  O     2.310133    119.6366   -182.1406     4    3    2
+   6  O     2.554286    120.6997   -179.5055     4    3    5
+   7  H     1.828736    121.1648   -180.2098     6    4    3
+   8  C     2.913356    110.2557   -237.9288     3    4    2
+   9  C     2.901020    110.6694   -181.1649     8    3    4
+  10  C     2.919650    110.9008   -301.5254     9    8    3
+  11  C     2.877504    113.7927   -180.6956    10    9    8
+  12  O     2.307659    118.8109   -177.4037    11   10    9
+  13  O     2.559086    122.6020   -180.5626    11   10   12
+  14  H     1.823775    123.6454   -359.5634    13   11   10
+  15  H     2.103943    107.1051   -240.8739    10   11    9
+  16  H     2.101011    109.9332   -120.0790     9   10    8
+  17  H     2.103181    109.9529   -119.7717     9   10   16
+  18  H     2.101310    108.7489   -238.9559     8    9    3
+  19  H     2.103498    109.3118   -242.0666     8    9   18
+  20  H     2.103789    109.0190   -118.0837     3    8    4
+  21  H     2.101314    109.9247   -239.5236     2    3    1
+  22  H     2.103626    109.8243   -240.9025     2    3   21
+  23  H     2.101293    108.5058   -300.4110     1    2   21
+  24  H     2.103343    109.3781   -117.8173     1    2   23
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.435
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 57 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 53 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1200
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 12 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55571
+ 364 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 365 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55949
+ 31 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 7 finished*
+*Meta-MD 1 finished*
+*Meta-MD 3 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56549
+ 481 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 482 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56587
+ 62 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00638 Eh or    4.00462kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  3
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 4 finished*
+*Meta-MD 1 finished*
+*Meta-MD 7 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56573
+ 362 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 363 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 66 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 75 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+*MD 4 finished*
+*MD 3 finished*
+*MD 6 finished*
+*MD 7 finished*
+*MD 5 finished*
+*MD 2 finished*
+*MD 1 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 267 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 76 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    24
+number of points on xyz files  :    76
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 76
+ generating pairs ...        2925
+ generated pairs           :         689
+ number of clash discarded :        2161
+ average rmsd w.r.t input  : 2.24124
+ sd of ensemble            : 0.67921
+ number of new structures      :         218
+ removed identical structures  :         282
+ writing          218  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 218 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56578
+ 185 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 185 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 80 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 67 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    24
+ number of points on xyz files  :    80
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    80
+ reference state Etot :  -39.5658760119000
+ number of doubles removed by rot/RMSD         :          13
+ total number unique points considered further :          67
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -39.56588    0.12717    0.49078    1    4     mtd2
+    2   0.000   -39.56588    0.12715                          md7
+    3   0.043   -39.56581    0.11825                          gc
+    4   0.043   -39.56581    0.11822                          gc
+    5   0.429   -39.56519    0.06167    0.24665    2    4     md1
+    6   0.429   -39.56519    0.06166                          gc
+    7   0.429   -39.56519    0.06166                          mtd6
+    8   0.429   -39.56519    0.06166                          gc
+    9   0.717   -39.56473    0.03798    0.03798    3    1     mtd12
+   10   0.887   -39.56446    0.02850    0.05699    4    2     mtd9
+   11   0.887   -39.56446    0.02850                          gc
+   12   0.979   -39.56432    0.02438    0.09748    5    4     mtd9
+   13   0.980   -39.56431    0.02437                          mtd9
+   14   0.980   -39.56431    0.02437                          mtd12
+   15   0.980   -39.56431    0.02436                          mtd12
+   16   1.056   -39.56419    0.02144    0.04288    6    2     mtd12
+   17   1.056   -39.56419    0.02144                          mtd12
+   18   1.183   -39.56399    0.01731    0.01731    7    1     gc
+   19   2.644   -39.56166    0.00147    0.00589    8    4     gc
+   20   2.644   -39.56166    0.00147                          gc
+   21   2.644   -39.56166    0.00147                          mtd9
+   22   2.644   -39.56166    0.00147                          gc
+   23   2.854   -39.56133    0.00103    0.00103    9    1     mtd9
+   24   3.478   -39.56033    0.00036    0.00072   10    2     mtd4
+   25   3.478   -39.56033    0.00036                          mtd8
+   26   3.904   -39.55965    0.00018    0.00070   11    4     mtd12
+   27   3.904   -39.55965    0.00018                          mtd10
+   28   3.904   -39.55965    0.00018                          mtd6
+   29   3.904   -39.55965    0.00018                          mtd7
+   30   4.005   -39.55949    0.00015    0.00059   12    4     mtd4
+   31   4.005   -39.55949    0.00015                          mtd8
+   32   4.005   -39.55949    0.00015                          mtd12
+   33   4.005   -39.55949    0.00015                          mtd8
+   34   4.395   -39.55887    0.00008    0.00008   13    1     mtd9
+   35   4.430   -39.55882    0.00007    0.00007   14    1     mtd5
+   36   4.564   -39.55860    0.00006    0.00023   15    4     mtd7
+   37   4.564   -39.55860    0.00006                          mtd12
+   38   4.564   -39.55860    0.00006                          mtd6
+   39   4.564   -39.55860    0.00006                          mtd1
+   40   4.652   -39.55846    0.00005    0.00010   16    2     mtd12
+   41   4.653   -39.55846    0.00005                          mtd8
+   42   4.750   -39.55831    0.00004    0.00017   17    4     mtd12
+   43   4.750   -39.55831    0.00004                          gc
+   44   4.751   -39.55831    0.00004                          mtd8
+   45   4.751   -39.55830    0.00004                          mtd6
+   46   5.022   -39.55787    0.00003    0.00011   18    4     gc
+   47   5.022   -39.55787    0.00003                          mtd8
+   48   5.023   -39.55787    0.00003                          mtd1
+   49   5.023   -39.55787    0.00003                          mtd10
+   50   5.235   -39.55753    0.00002    0.00007   19    4     mtd1
+   51   5.235   -39.55753    0.00002                          mtd12
+   52   5.235   -39.55753    0.00002                          mtd1
+   53   5.235   -39.55753    0.00002                          mtd8
+   54   5.304   -39.55742    0.00002    0.00007   20    4     gc
+   55   5.305   -39.55742    0.00002                          mtd9
+   56   5.305   -39.55742    0.00002                          mtd1
+   57   5.305   -39.55742    0.00002                          mtd10
+   58   5.531   -39.55706    0.00001    0.00002   21    2     gc
+   59   5.531   -39.55706    0.00001                          mtd1
+   60   5.589   -39.55697    0.00001    0.00003   22    3     mtd10
+   61   5.590   -39.55697    0.00001                          mtd4
+   62   5.590   -39.55697    0.00001                          mtd14
+   63   5.913   -39.55645    0.00001    0.00001   23    1     mtd12
+   64   5.953   -39.55639    0.00001    0.00002   24    4     mtd4
+   65   5.953   -39.55639    0.00001                          mtd1
+   66   5.953   -39.55639    0.00001                          mtd1
+   67   5.953   -39.55639    0.00001                          mtd10
+T /K                                  :   298.15
+E lowest                              :   -39.56588
+ensemble average energy (kcal)        :    0.386
+ensemble entropy (J/mol K, cal/mol K) :   22.559    5.392
+ensemble free energy (kcal/mol)       :   -1.608
+population of lowest in %             :   49.078
+ number of unique conformers for further calc           24
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 3m :35s
+      multilevel OPT wall time :         0h :10m :32s
+                  MD wall time :         0h : 1m :25s
+                  GC wall time :         0h : 1m :33s
+--------------------
+Overall wall time  : 0h :17m :26s
+ 
+ CREST terminated normally.

Structures/AG/out/1,4-CHDAT.out

@@ -0,0 +1,787 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          24
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.900997      0.0000      0.0000     1    0    0
+   3  C     2.916102    110.8225      0.0000     2    1    0
+   4  C     2.859064    111.8796   -179.8607     3    2    1
+   5  O     2.310133    119.6366   -182.1406     4    3    2
+   6  O     2.554286    120.6997   -179.5055     4    3    5
+   7  H     1.828736    121.1648   -180.2098     6    4    3
+   8  C     2.913356    110.2557   -237.9288     3    4    2
+   9  C     2.901020    110.6694   -181.1649     8    3    4
+  10  C     2.919650    110.9008   -301.5254     9    8    3
+  11  C     2.877504    113.7927   -180.6956    10    9    8
+  12  O     2.307659    118.8109   -177.4037    11   10    9
+  13  O     2.559086    122.6020   -180.5626    11   10   12
+  14  H     1.823775    123.6454   -359.5634    13   11   10
+  15  H     2.103943    107.1051   -240.8739    10   11    9
+  16  H     2.101011    109.9332   -120.0790     9   10    8
+  17  H     2.103181    109.9529   -119.7717     9   10   16
+  18  H     2.101310    108.7489   -238.9559     8    9    3
+  19  H     2.103498    109.3118   -242.0666     8    9   18
+  20  H     2.103789    109.0190   -118.0837     3    8    4
+  21  H     2.101314    109.9247   -239.5236     2    3    1
+  22  H     2.103626    109.8243   -240.9025     2    3   21
+  23  H     2.101293    108.5058   -300.4110     1    2   21
+  24  H     2.103343    109.3781   -117.8173     1    2   23
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.435
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 57 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 53 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1200
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 12 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55571
+ 364 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 365 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.55949
+ 31 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 7 finished*
+*Meta-MD 1 finished*
+*Meta-MD 3 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56549
+ 481 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 482 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56587
+ 62 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00638 Eh or    4.00462kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  3
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0720
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0360
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 4 finished*
+*Meta-MD 1 finished*
+*Meta-MD 7 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56573
+ 362 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 363 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 66 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 75 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+*MD 4 finished*
+*MD 3 finished*
+*MD 6 finished*
+*MD 7 finished*
+*MD 5 finished*
+*MD 2 finished*
+*MD 1 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 267 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 76 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    24
+number of points on xyz files  :    76
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 76
+ generating pairs ...        2925
+ generated pairs           :         689
+ number of clash discarded :        2161
+ average rmsd w.r.t input  : 2.24124
+ sd of ensemble            : 0.67921
+ number of new structures      :         218
+ removed identical structures  :         282
+ writing          218  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 218 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56578
+ 185 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 185 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 80 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -39.56588
+ 67 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    24
+ number of points on xyz files  :    80
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    80
+ reference state Etot :  -39.5658760119000
+ number of doubles removed by rot/RMSD         :          13
+ total number unique points considered further :          67
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -39.56588    0.12717    0.49078    1    4     mtd2
+    2   0.000   -39.56588    0.12715                          md7
+    3   0.043   -39.56581    0.11825                          gc
+    4   0.043   -39.56581    0.11822                          gc
+    5   0.429   -39.56519    0.06167    0.24665    2    4     md1
+    6   0.429   -39.56519    0.06166                          gc
+    7   0.429   -39.56519    0.06166                          mtd6
+    8   0.429   -39.56519    0.06166                          gc
+    9   0.717   -39.56473    0.03798    0.03798    3    1     mtd12
+   10   0.887   -39.56446    0.02850    0.05699    4    2     mtd9
+   11   0.887   -39.56446    0.02850                          gc
+   12   0.979   -39.56432    0.02438    0.09748    5    4     mtd9
+   13   0.980   -39.56431    0.02437                          mtd9
+   14   0.980   -39.56431    0.02437                          mtd12
+   15   0.980   -39.56431    0.02436                          mtd12
+   16   1.056   -39.56419    0.02144    0.04288    6    2     mtd12
+   17   1.056   -39.56419    0.02144                          mtd12
+   18   1.183   -39.56399    0.01731    0.01731    7    1     gc
+   19   2.644   -39.56166    0.00147    0.00589    8    4     gc
+   20   2.644   -39.56166    0.00147                          gc
+   21   2.644   -39.56166    0.00147                          mtd9
+   22   2.644   -39.56166    0.00147                          gc
+   23   2.854   -39.56133    0.00103    0.00103    9    1     mtd9
+   24   3.478   -39.56033    0.00036    0.00072   10    2     mtd4
+   25   3.478   -39.56033    0.00036                          mtd8
+   26   3.904   -39.55965    0.00018    0.00070   11    4     mtd12
+   27   3.904   -39.55965    0.00018                          mtd10
+   28   3.904   -39.55965    0.00018                          mtd6
+   29   3.904   -39.55965    0.00018                          mtd7
+   30   4.005   -39.55949    0.00015    0.00059   12    4     mtd4
+   31   4.005   -39.55949    0.00015                          mtd8
+   32   4.005   -39.55949    0.00015                          mtd12
+   33   4.005   -39.55949    0.00015                          mtd8
+   34   4.395   -39.55887    0.00008    0.00008   13    1     mtd9
+   35   4.430   -39.55882    0.00007    0.00007   14    1     mtd5
+   36   4.564   -39.55860    0.00006    0.00023   15    4     mtd7
+   37   4.564   -39.55860    0.00006                          mtd12
+   38   4.564   -39.55860    0.00006                          mtd6
+   39   4.564   -39.55860    0.00006                          mtd1
+   40   4.652   -39.55846    0.00005    0.00010   16    2     mtd12
+   41   4.653   -39.55846    0.00005                          mtd8
+   42   4.750   -39.55831    0.00004    0.00017   17    4     mtd12
+   43   4.750   -39.55831    0.00004                          gc
+   44   4.751   -39.55831    0.00004                          mtd8
+   45   4.751   -39.55830    0.00004                          mtd6
+   46   5.022   -39.55787    0.00003    0.00011   18    4     gc
+   47   5.022   -39.55787    0.00003                          mtd8
+   48   5.023   -39.55787    0.00003                          mtd1
+   49   5.023   -39.55787    0.00003                          mtd10
+   50   5.235   -39.55753    0.00002    0.00007   19    4     mtd1
+   51   5.235   -39.55753    0.00002                          mtd12
+   52   5.235   -39.55753    0.00002                          mtd1
+   53   5.235   -39.55753    0.00002                          mtd8
+   54   5.304   -39.55742    0.00002    0.00007   20    4     gc
+   55   5.305   -39.55742    0.00002                          mtd9
+   56   5.305   -39.55742    0.00002                          mtd1
+   57   5.305   -39.55742    0.00002                          mtd10
+   58   5.531   -39.55706    0.00001    0.00002   21    2     gc
+   59   5.531   -39.55706    0.00001                          mtd1
+   60   5.589   -39.55697    0.00001    0.00003   22    3     mtd10
+   61   5.590   -39.55697    0.00001                          mtd4
+   62   5.590   -39.55697    0.00001                          mtd14
+   63   5.913   -39.55645    0.00001    0.00001   23    1     mtd12
+   64   5.953   -39.55639    0.00001    0.00002   24    4     mtd4
+   65   5.953   -39.55639    0.00001                          mtd1
+   66   5.953   -39.55639    0.00001                          mtd1
+   67   5.953   -39.55639    0.00001                          mtd10
+T /K                                  :   298.15
+E lowest                              :   -39.56588
+ensemble average energy (kcal)        :    0.386
+ensemble entropy (J/mol K, cal/mol K) :   22.559    5.392
+ensemble free energy (kcal/mol)       :   -1.608
+population of lowest in %             :   49.078
+ number of unique conformers for further calc           24
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 3m :35s
+      multilevel OPT wall time :         0h :10m :32s
+                  MD wall time :         0h : 1m :25s
+                  GC wall time :         0h : 1m :33s
+--------------------
+Overall wall time  : 0h :17m :26s
+ 
+ CREST terminated normally.

Structures/AG/out/1,4-CHDM.out

@@ -0,0 +1,718 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          26
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.908819      0.0000      0.0000     1    0    0
+   3  O     2.653324    111.5962      0.0000     2    1    0
+   4  H     1.875651    107.0490    -91.5423     3    2    1
+   5  H     2.099313    108.3078   -120.7297     2    3    1
+   6  H     2.107219    110.7297   -116.0067     2    3    5
+   7  C     2.916282    111.1684   -299.9922     1    2    5
+   8  C     2.901079    110.6027   -178.5874     7    1    2
+   9  C     2.916322    110.6166    -57.8462     8    7    1
+  10  C     2.908960    111.1540   -178.6464     9    8    7
+  11  O     2.653315    111.5998    -59.8927    10    9    8
+  12  H     1.875623    107.0489    -91.1540    11   10    9
+  13  H     2.099307    108.2960   -120.7123    10   11    9
+  14  H     2.107132    110.7183   -115.9989    10   11   13
+  15  C     2.916572    111.4030   -237.0087     9   10    8
+  16  C     2.900747    110.5354   -181.3696    15    9   10
+  17  H     2.100812    109.0711   -180.8419    16   15    9
+  18  H     2.102062    108.8728   -242.0433    16   15   17
+  19  H     2.100822    109.0774   -238.9971    15   16    9
+  20  H     2.102007    108.8515   -242.0495    15   16   19
+  21  H     2.104415    108.3646   -117.8814     9   15   10
+  22  H     2.100861    109.9974   -239.4904     8    9    7
+  23  H     2.102545    109.9347   -240.9190     8    9   22
+  24  H     2.100828    109.0233   -121.0695     7    8    1
+  25  H     2.102549    108.9991   -117.9482     7    8   24
+  26  H     2.104411    108.5016   -242.1890     1    7    2
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.434
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 2 min 1 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 4 min 2 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1300
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+*Meta-MD 5 finished*
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0260
+     Vbias exponent(α)  :    0.10
+*Meta-MD 6 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 1 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 13 finished*
+*Meta-MD 12 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43531
+ 409 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 410 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 100 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 1 finished*
+*Meta-MD 5 finished*
+*Meta-MD 6 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43546
+ 365 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 366 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 83 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 124 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 5 finished*
+*MD 2 finished*
+*MD 7 finished*
+*MD 3 finished*
+*MD 1 finished*
+*MD 8 finished*
+*MD 6 finished*
+*MD 4 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 316 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 124 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    26
+number of points on xyz files  :   124
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                124
+ generating pairs ...        7749
+  42.7 % done
+ generated pairs           :        3120
+ number of clash discarded :        4506
+ average rmsd w.r.t input  : 1.83905
+ sd of ensemble            : 0.51532
+ number of new structures      :          78
+ removed identical structures  :         422
+ writing           78  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 78 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43568
+ 66 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 66 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 137 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.43570
+ 137 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    26
+ number of points on xyz files  :   137
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   137
+ reference state Etot :  -33.4356984046000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :         137
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -33.43570    0.05551    0.11101    1    2     mtd4
+    2   0.000   -33.43570    0.05550                          mtd13
+    3   0.078   -33.43557    0.04864    0.09727    2    2     mtd6
+    4   0.078   -33.43557    0.04863                          mtd2
+    5   0.378   -33.43510    0.02933    0.11732    3    4     md4
+    6   0.378   -33.43510    0.02933                          mtd6
+    7   0.378   -33.43510    0.02933                          mtd5
+    8   0.378   -33.43510    0.02932                          mtd2
+    9   0.414   -33.43504    0.02761    0.11038    4    4     gc
+   10   0.414   -33.43504    0.02759                          md6
+   11   0.414   -33.43504    0.02759                          mtd5
+   12   0.415   -33.43504    0.02759                          mtd6
+   13   0.415   -33.43504    0.02756    0.20361    5    8     mtd3
+   14   0.415   -33.43504    0.02756                          mtd5
+   15   0.415   -33.43504    0.02756                          mtd3
+   16   0.415   -33.43504    0.02756                          mtd6
+   17   0.514   -33.43488    0.02334                          mtd6
+   18   0.514   -33.43488    0.02334                          mtd9
+   19   0.514   -33.43488    0.02334                          mtd8
+   20   0.514   -33.43488    0.02334                          mtd11
+   21   0.663   -33.43464    0.01813    0.03625    6    2     mtd2
+   22   0.664   -33.43464    0.01812                          md2
+   23   0.732   -33.43453    0.01616    0.06464    7    4     mtd9
+   24   0.732   -33.43453    0.01616                          mtd2
+   25   0.732   -33.43453    0.01616                          mtd1
+   26   0.732   -33.43453    0.01616                          mtd12
+   27   0.736   -33.43453    0.01604    0.03207    8    2     mtd9
+   28   0.736   -33.43452    0.01603                          md7
+   29   0.781   -33.43445    0.01488    0.02976    9    2     mtd1
+   30   0.781   -33.43445    0.01488                          gc
+   31   0.827   -33.43438    0.01376    0.05502   10    4     mtd1
+   32   0.827   -33.43438    0.01376                          mtd4
+   33   0.827   -33.43438    0.01376                          gc
+   34   0.827   -33.43438    0.01375                          gc
+   35   0.931   -33.43422    0.01156    0.02311   11    2     mtd8
+   36   0.931   -33.43422    0.01156                          mtd6
+   37   1.419   -33.43344    0.00507    0.02026   12    4     gc
+   38   1.420   -33.43344    0.00507                          mtd9
+   39   1.420   -33.43344    0.00507                          mtd14
+   40   1.420   -33.43344    0.00506                          mtd2
+   41   1.518   -33.43328    0.00429    0.01715   13    4     mtd7
+   42   1.518   -33.43328    0.00429                          mtd1
+   43   1.518   -33.43328    0.00429                          mtd12
+   44   1.518   -33.43328    0.00429                          mtd2
+   45   1.535   -33.43325    0.00417    0.01668   14    4     md4
+   46   1.535   -33.43325    0.00417                          mtd4
+   47   1.535   -33.43325    0.00417                          mtd5
+   48   1.535   -33.43325    0.00417                          mtd2
+   49   1.651   -33.43307    0.00343    0.01372   15    4     mtd14
+   50   1.651   -33.43307    0.00343                          mtd5
+   51   1.651   -33.43307    0.00343                          mtd8
+   52   1.651   -33.43307    0.00343                          md5
+   53   1.707   -33.43298    0.00312    0.00937   16    3     mtd3
+   54   1.707   -33.43298    0.00312                          mtd1
+   55   1.707   -33.43298    0.00312                          mtd8
+   56   1.725   -33.43295    0.00303    0.01210   17    4     mtd8
+   57   1.725   -33.43295    0.00303                          mtd9
+   58   1.725   -33.43295    0.00303                          mtd12
+   59   1.726   -33.43295    0.00302                          gc
+   60   1.893   -33.43268    0.00228    0.01799   18    8     mtd14
+   61   1.893   -33.43268    0.00228                          mtd11
+   62   1.893   -33.43268    0.00228                          mtd9
+   63   1.893   -33.43268    0.00228                          mtd6
+   64   1.910   -33.43266    0.00222                          mtd8
+   65   1.910   -33.43266    0.00222                          mtd1
+   66   1.910   -33.43266    0.00222                          mtd4
+   67   1.910   -33.43266    0.00222                          mtd5
+   68   1.967   -33.43256    0.00201    0.00804   19    4     gc
+   69   1.967   -33.43256    0.00201                          mtd1
+   70   1.968   -33.43256    0.00201                          gc
+   71   1.968   -33.43256    0.00201                          mtd11
+   72   2.397   -33.43188    0.00098    0.00098   20    1     mtd10
+   73   2.807   -33.43122    0.00049    0.00049   21    1     md7
+   74   2.951   -33.43100    0.00038    0.00038   22    1     mtd10
+   75   2.955   -33.43099    0.00038    0.00038   23    1     mtd12
+   76   3.177   -33.43064    0.00026    0.00105   24    4     mtd14
+   77   3.177   -33.43064    0.00026                          mtd1
+   78   3.177   -33.43064    0.00026                          mtd7
+   79   3.177   -33.43064    0.00026                          mtd3
+   80   3.483   -33.43015    0.00016    0.00016   25    1     gc
+   81   3.551   -33.43004    0.00014    0.00014   26    1     mtd7
+   82   3.981   -33.42935    0.00007    0.00007   27    1     gc
+   83   4.103   -33.42916    0.00005    0.00005   28    1     gc
+   84   4.308   -33.42883    0.00004    0.00008   29    2     mtd1
+   85   4.308   -33.42883    0.00004                          mtd5
+   86   4.427   -33.42864    0.00003    0.00003   30    1     gc
+   87   4.531   -33.42848    0.00003    0.00003   31    1     gc
+   88   4.679   -33.42824    0.00002    0.00006   32    3     mtd7
+   89   4.680   -33.42824    0.00002                          mtd4
+   90   4.681   -33.42824    0.00002                          mtd4
+   91   4.751   -33.42813    0.00002    0.00006   33    3     gc
+   92   4.751   -33.42813    0.00002                          gc
+   93   4.753   -33.42812    0.00002                          mtd10
+   94   4.826   -33.42801    0.00002    0.00003   34    2     mtd11
+   95   4.826   -33.42801    0.00002                          mtd4
+   96   4.833   -33.42800    0.00002    0.00006   35    4     mtd1
+   97   4.833   -33.42800    0.00002                          mtd4
+   98   4.833   -33.42800    0.00002                          mtd1
+   99   4.833   -33.42800    0.00002                          mtd7
+  100   5.208   -33.42740    0.00001    0.00001   36    1     gc
+  101   5.229   -33.42736    0.00001    0.00002   37    2     mtd4
+  102   5.230   -33.42736    0.00001                          mtd14
+  103   5.348   -33.42718    0.00001    0.00002   38    3     mtd14
+  104   5.348   -33.42718    0.00001                          mtd14
+  105   5.349   -33.42717    0.00001                          mtd10
+  106   5.363   -33.42715    0.00001    0.00001   39    2     mtd10
+  107   5.408   -33.42708    0.00001                          mtd9
+  108   5.401   -33.42709    0.00001    0.00002   40    4     mtd9
+  109   5.451   -33.42701    0.00001                          mtd1
+  110   5.451   -33.42701    0.00001                          mtd4
+  111   5.451   -33.42701    0.00001                          mtd9
+  112   5.419   -33.42706    0.00001    0.00001   41    1     mtd7
+  113   5.504   -33.42693    0.00001    0.00002   42    4     mtd11
+  114   5.504   -33.42693    0.00001                          mtd10
+  115   5.504   -33.42693    0.00001                          mtd11
+  116   5.504   -33.42693    0.00001                          mtd8
+  117   5.528   -33.42689    0.00000    0.00002   43    4     mtd1
+  118   5.528   -33.42689    0.00000                          mtd14
+  119   5.528   -33.42689    0.00000                          mtd10
+  120   5.528   -33.42689    0.00000                          mtd7
+  121   5.615   -33.42675    0.00000    0.00000   44    1     gc
+  122   5.627   -33.42673    0.00000    0.00002   45    4     mtd10
+  123   5.627   -33.42673    0.00000                          mtd10
+  124   5.629   -33.42673    0.00000                          mtd11
+  125   5.631   -33.42672    0.00000                          gc
+  126   5.669   -33.42667    0.00000    0.00000   46    1     gc
+  127   5.670   -33.42666    0.00000    0.00001   47    2     mtd4
+  128   5.670   -33.42666    0.00000                          mtd4
+  129   5.794   -33.42647    0.00000    0.00000   48    1     mtd7
+  130   5.809   -33.42644    0.00000    0.00001   49    4     mtd10
+  131   5.810   -33.42644    0.00000                          mtd9
+  132   5.810   -33.42644    0.00000                          mtd4
+  133   5.810   -33.42644    0.00000                          mtd10
+  134   5.934   -33.42624    0.00000    0.00001   50    2     mtd13
+  135   5.934   -33.42624    0.00000                          mtd10
+  136   5.990   -33.42615    0.00000    0.00000   51    1     mtd7
+  137   5.992   -33.42615    0.00000    0.00000   52    1     mtd14
+T /K                                  :   298.15
+E lowest                              :   -33.43570
+ensemble average energy (kcal)        :    0.580
+ensemble entropy (J/mol K, cal/mol K) :   32.173    7.690
+ensemble free energy (kcal/mol)       :   -2.293
+population of lowest in %             :   11.101
+ number of unique conformers for further calc           52
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 2m :19s
+      multilevel OPT wall time :         0h : 4m :44s
+                  MD wall time :         0h : 1m : 6s
+                  GC wall time :         0h : 0m :23s
+--------------------
+Overall wall time  : 0h : 8m :47s
+ 
+ CREST terminated normally.

Structures/AG/out/1,6-HEX.out

@@ -0,0 +1,1405 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          22
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.648755      0.0000      0.0000     1    0    0
+   3  H     1.876228    106.6508      0.0000     2    1    0
+   4  C     2.897964    110.1286    -77.2244     1    2    3
+   5  C     2.904586    113.3714   -176.0688     4    1    2
+   6  C     2.902984    113.2761    -64.4779     5    4    1
+   7  C     2.896329    110.7195   -177.6557     6    5    4
+   8  C     2.892842    111.1777   -180.3548     7    6    5
+   9  O     2.649894    110.3803   -181.7044     8    7    6
+  10  H     1.875556    106.6783   -290.9227     9    8    7
+  11  H     2.099330    108.2035   -240.1353     8    9    7
+  12  H     2.104028    110.0044   -242.7775     8    9   11
+  13  H     2.101378    108.9723   -120.7011     7    8    6
+  14  H     2.101541    109.0127   -118.5929     7    8   13
+  15  H     2.097350    108.4396   -239.0519     6    7    5
+  16  H     2.101782    109.3049   -241.2941     6    7   15
+  17  H     2.101748    109.9235   -122.7205     5    6    4
+  18  H     2.101954    108.3812   -117.9819     5    6   17
+  19  H     2.101001    109.5726   -237.0301     4    5    1
+  20  H     2.101252    107.8150   -242.5355     4    5   19
+  21  H     2.098981    109.5271   -241.0896     1    4    2
+  22  H     2.101113    111.9021   -241.0717     1    4   21
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.992
+ t(MTD) / ps    :     7.0
+ Σ(t(MTD)) / ps :    84.0 (+    14.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (7.0 ps) on a single thread: 2 min 26 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 4 min 52 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1100
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0220
+     Vbias exponent(α)  :    0.10
+*Meta-MD 2 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 13 finished*
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 966 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.10943
+ 924 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 925 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 476 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     7.0
+*Meta-MD 7 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 6 finished*
+*Meta-MD 5 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 828 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.10960
+ 789 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 790 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 431 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 803 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+*MD 7 finished*
+*MD 5 finished*
+*MD 1 finished*
+*MD 3 finished*
+*MD 6 finished*
+*MD 8 finished*
+*MD 2 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 1075 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 838 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    22
+number of points on xyz files  :   838
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 350
+ reading xyz file ...
+ # in E window                838
+ generating pairs ...      351540
+  25.5 % done
+  47.9 % done
+  61.9 % done
+  72.6 % done
+  79.6 % done
+  83.4 % done
+  87.4 % done
+  90.1 % done
+ generated pairs           :      260751
+ number of clash discarded :       89952
+ average rmsd w.r.t input  : 3.37789
+ sd of ensemble            : 0.56030
+ number of new structures      :          19
+ removed identical structures  :         681
+ writing           19  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 19 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11011
+ 14 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 14 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 839 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 821 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    22
+ number of points on xyz files  :   839
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   839
+ reference state Etot :  -28.1101777730000
+ number of doubles removed by rot/RMSD         :          18
+ total number unique points considered further :         821
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -28.11018    0.01738    0.05212    1    3     mtd11
+    2   0.000   -28.11018    0.01737                          mtd9
+    3   0.000   -28.11018    0.01737                          mtd10
+    4   0.251   -28.10978    0.01137    0.01137    2    1     mtd2
+    5   0.282   -28.10973    0.01080    0.01080    3    1     md6
+    6   0.286   -28.10972    0.01072    0.02143    4    2     md7
+    7   0.287   -28.10972    0.01071                          mtd2
+    8   0.305   -28.10969    0.01039    0.02077    5    2     mtd4
+    9   0.305   -28.10969    0.01039                          mtd10
+   10   0.415   -28.10952    0.00864    0.02591    6    3     mtd5
+   11   0.415   -28.10952    0.00864                          mtd13
+   12   0.415   -28.10952    0.00864                          mtd8
+   13   0.422   -28.10950    0.00852    0.02556    7    3     mtd7
+   14   0.422   -28.10950    0.00852                          mtd11
+   15   0.423   -28.10950    0.00851                          mtd1
+   16   0.473   -28.10942    0.00783    0.03909    8    5     mtd5
+   17   0.473   -28.10942    0.00783                          mtd6
+   18   0.473   -28.10942    0.00782                          mtd10
+   19   0.474   -28.10942    0.00781                          mtd3
+   20   0.474   -28.10942    0.00781                          mtd6
+   21   0.474   -28.10942    0.00781    0.00781    9    1     md6
+   22   0.638   -28.10916    0.00593    0.01726   10    3     md4
+   23   0.639   -28.10916    0.00592                          mtd2
+   24   0.692   -28.10907    0.00541                          md4
+   25   0.705   -28.10905    0.00529    0.00529   11    1     mtd4
+   26   0.707   -28.10905    0.00528    0.00528   12    1     mtd14
+   27   0.734   -28.10901    0.00504    0.01512   13    3     mtd1
+   28   0.734   -28.10901    0.00504                          mtd4
+   29   0.734   -28.10901    0.00504                          md7
+   30   0.736   -28.10900    0.00502    0.02007   14    4     mtd10
+   31   0.736   -28.10900    0.00502                          mtd2
+   32   0.736   -28.10900    0.00502                          mtd14
+   33   0.737   -28.10900    0.00501                          mtd4
+   34   0.738   -28.10900    0.00500    0.00500   15    1     md5
+   35   0.760   -28.10897    0.00483    0.00964   16    2     mtd5
+   36   0.761   -28.10896    0.00481                          mtd6
+   37   0.760   -28.10897    0.00482    0.00482   17    1     mtd2
+   38   0.774   -28.10894    0.00471    0.01884   18    4     md4
+   39   0.774   -28.10894    0.00471                          md8
+   40   0.774   -28.10894    0.00471                          mtd4
+   41   0.774   -28.10894    0.00471                          mtd2
+   42   0.833   -28.10885    0.00426    0.00426   19    1     mtd1
+   43   0.834   -28.10885    0.00426    0.00852   20    2     mtd14
+   44   0.834   -28.10885    0.00426                          mtd5
+   45   0.835   -28.10885    0.00425    0.00425   21    1     mtd4
+   46   0.839   -28.10884    0.00423    0.01266   22    3     mtd4
+   47   0.839   -28.10884    0.00422                          mtd12
+   48   0.839   -28.10884    0.00422                          mtd11
+   49   0.850   -28.10882    0.00414    0.00828   23    2     mtd2
+   50   0.851   -28.10882    0.00414                          mtd10
+   51   0.850   -28.10882    0.00414    0.00414   24    1     mtd1
+   52   0.856   -28.10881    0.00411    0.00411   25    1     mtd8
+   53   0.856   -28.10881    0.00410    0.00410   26    1     mtd7
+   54   0.856   -28.10881    0.00410    0.00410   27    1     mtd12
+   55   0.860   -28.10881    0.00407    0.00407   28    1     mtd11
+   56   0.861   -28.10881    0.00407    0.00813   29    2     md8
+   57   0.862   -28.10880    0.00406                          mtd6
+   58   0.862   -28.10880    0.00406    0.00406   30    1     md6
+   59   0.873   -28.10879    0.00399    0.01196   31    3     mtd8
+   60   0.873   -28.10879    0.00399                          mtd11
+   61   0.873   -28.10879    0.00399                          mtd7
+   62   0.888   -28.10876    0.00389    0.01163   32    3     mtd4
+   63   0.888   -28.10876    0.00388                          mtd1
+   64   0.894   -28.10875    0.00385                          mtd1
+   65   0.888   -28.10876    0.00389    0.00774   33    2     mtd6
+   66   0.894   -28.10875    0.00385                          md4
+   67   0.896   -28.10875    0.00383    0.02466   34    7     mtd4
+   68   0.896   -28.10875    0.00383                          mtd11
+   69   0.897   -28.10875    0.00383                          mtd12
+   70   0.985   -28.10861    0.00330                          mtd3
+   71   0.985   -28.10861    0.00330                          md4
+   72   0.987   -28.10860    0.00329                          mtd3
+   73   0.989   -28.10860    0.00328                          mtd14
+   74   0.902   -28.10874    0.00380    0.00380   35    1     mtd4
+   75   0.902   -28.10874    0.00380    0.00380   36    1     mtd11
+   76   0.913   -28.10872    0.00372    0.01113   37    3     mtd5
+   77   0.914   -28.10872    0.00372                          mtd6
+   78   0.921   -28.10871    0.00368                          mtd11
+   79   0.915   -28.10872    0.00371    0.00742   38    2     md1
+   80   0.915   -28.10872    0.00371                          mtd13
+   81   0.928   -28.10870    0.00364    0.00727   39    2     mtd2
+   82   0.928   -28.10870    0.00363                          mtd3
+   83   0.928   -28.10870    0.00363    0.00363   40    1     mtd6
+   84   0.983   -28.10861    0.00331    0.00331   41    1     mtd7
+   85   0.984   -28.10861    0.00331    0.00331   42    1     mtd9
+   86   0.990   -28.10860    0.00327    0.01309   43    4     mtd1
+   87   0.990   -28.10860    0.00327                          mtd14
+   88   0.990   -28.10860    0.00327                          mtd1
+   89   0.990   -28.10860    0.00327                          mtd3
+   90   1.014   -28.10856    0.00314    0.00942   44    3     mtd10
+   91   1.014   -28.10856    0.00314                          mtd7
+   92   1.015   -28.10856    0.00314                          md4
+   93   1.020   -28.10855    0.00311    0.00311   45    1     md8
+   94   1.045   -28.10851    0.00298    0.00895   46    3     mtd3
+   95   1.045   -28.10851    0.00298                          mtd2
+   96   1.045   -28.10851    0.00298                          mtd4
+   97   1.045   -28.10851    0.00298    0.00298   47    1     mtd5
+   98   1.047   -28.10851    0.00298    0.00298   48    1     md3
+   99   1.048   -28.10851    0.00297    0.00297   49    1     mtd10
+  100   1.065   -28.10848    0.00288    0.01153   50    4     mtd13
+  101   1.065   -28.10848    0.00288                          mtd5
+  102   1.066   -28.10848    0.00288                          mtd6
+  103   1.066   -28.10848    0.00288                          mtd6
+  104   1.065   -28.10848    0.00288    0.00288   51    1     md5
+  105   1.066   -28.10848    0.00288    0.00576   52    2     mtd4
+  106   1.067   -28.10848    0.00288                          mtd1
+  107   1.075   -28.10846    0.00284    0.00284   53    1     mtd5
+  108   1.080   -28.10846    0.00281    0.00281   54    1     md8
+  109   1.083   -28.10845    0.00280    0.00559   55    2     mtd10
+  110   1.084   -28.10845    0.00279                          mtd1
+  111   1.087   -28.10845    0.00278    0.00278   56    1     mtd7
+  112   1.100   -28.10842    0.00272    0.01082   57    4     mtd9
+  113   1.100   -28.10842    0.00272                          mtd3
+  114   1.100   -28.10842    0.00272                          mtd2
+  115   1.111   -28.10841    0.00267                          mtd9
+  116   1.111   -28.10841    0.00267    0.00267   58    1     mtd10
+  117   1.117   -28.10840    0.00264    0.00528   59    2     md8
+  118   1.118   -28.10840    0.00264                          mtd2
+  119   1.118   -28.10840    0.00264    0.00528   60    2     mtd11
+  120   1.118   -28.10840    0.00264                          mtd3
+  121   1.118   -28.10840    0.00264    0.00264   61    1     md6
+  122   1.120   -28.10839    0.00263    0.00263   62    1     mtd6
+  123   1.126   -28.10838    0.00260    0.00260   63    1     mtd1
+  124   1.126   -28.10838    0.00260    0.00260   64    1     mtd12
+  125   1.126   -28.10838    0.00260    0.00520   65    2     mtd7
+  126   1.127   -28.10838    0.00260                          mtd4
+  127   1.127   -28.10838    0.00260    0.00260   66    1     mtd9
+  128   1.128   -28.10838    0.00259    0.00259   67    1     md3
+  129   1.159   -28.10833    0.00246    0.00246   68    1     mtd1
+  130   1.162   -28.10833    0.00245    0.00245   69    1     mtd9
+  131   1.174   -28.10831    0.00240    0.00480   70    2     mtd10
+  132   1.175   -28.10831    0.00240                          mtd14
+  133   1.177   -28.10830    0.00239    0.00716   71    3     mtd13
+  134   1.177   -28.10830    0.00239                          mtd11
+  135   1.178   -28.10830    0.00238                          mtd4
+  136   1.206   -28.10826    0.00227    0.00227   72    1     mtd5
+  137   1.207   -28.10825    0.00227    0.00227   73    1     mtd14
+  138   1.207   -28.10825    0.00227    0.00227   74    1     mtd1
+  139   1.208   -28.10825    0.00226    0.00430   75    2     mtd11
+  140   1.273   -28.10815    0.00203                          mtd2
+  141   1.213   -28.10824    0.00225    0.00225   76    1     mtd9
+  142   1.220   -28.10823    0.00222    0.00444   77    2     mtd10
+  143   1.220   -28.10823    0.00222                          mtd9
+  144   1.237   -28.10821    0.00216    0.00646   78    3     mtd7
+  145   1.238   -28.10821    0.00216                          mtd5
+  146   1.239   -28.10820    0.00215                          mtd9
+  147   1.241   -28.10820    0.00215    0.00215   79    1     mtd12
+  148   1.247   -28.10819    0.00212    0.00636   80    3     mtd8
+  149   1.248   -28.10819    0.00212                          mtd3
+  150   1.248   -28.10819    0.00212                          mtd1
+  151   1.258   -28.10817    0.00208    0.00625   81    3     md2
+  152   1.258   -28.10817    0.00208                          mtd13
+  153   1.258   -28.10817    0.00208                          mtd14
+  154   1.261   -28.10817    0.00207    0.00621   82    3     mtd5
+  155   1.261   -28.10817    0.00207                          mtd3
+  156   1.262   -28.10817    0.00207                          mtd9
+  157   1.261   -28.10817    0.00207    0.00207   83    1     mtd2
+  158   1.261   -28.10817    0.00207    0.00414   84    2     mtd2
+  159   1.262   -28.10817    0.00207                          mtd1
+  160   1.263   -28.10816    0.00206    0.00206   85    1     mtd4
+  161   1.276   -28.10814    0.00202    0.00807   86    4     md4
+  162   1.276   -28.10814    0.00202                          mtd6
+  163   1.277   -28.10814    0.00202                          mtd7
+  164   1.279   -28.10814    0.00201                          mtd14
+  165   1.280   -28.10814    0.00201    0.00401   87    2     mtd5
+  166   1.280   -28.10814    0.00201                          mtd11
+  167   1.281   -28.10814    0.00200    0.00200   88    1     mtd10
+  168   1.289   -28.10812    0.00198    0.00198   89    1     mtd3
+  169   1.289   -28.10812    0.00198    0.00395   90    2     mtd4
+  170   1.290   -28.10812    0.00197                          mtd2
+  171   1.290   -28.10812    0.00197    0.00197   91    1     mtd5
+  172   1.309   -28.10809    0.00191    0.00382   92    2     mtd11
+  173   1.309   -28.10809    0.00191                          md2
+  174   1.318   -28.10808    0.00188    0.00376   93    2     mtd9
+  175   1.318   -28.10808    0.00188                          mtd6
+  176   1.318   -28.10808    0.00188    0.00188   94    1     mtd9
+  177   1.319   -28.10808    0.00188    0.00376   95    2     mtd12
+  178   1.319   -28.10808    0.00188                          mtd14
+  179   1.319   -28.10808    0.00188    0.00188   96    1     mtd7
+  180   1.321   -28.10807    0.00187    0.00559   97    3     mtd9
+  181   1.322   -28.10807    0.00187                          mtd5
+  182   1.329   -28.10806    0.00185                          mtd2
+  183   1.321   -28.10807    0.00187    0.00372   98    2     mtd11
+  184   1.329   -28.10806    0.00185                          mtd1
+  185   1.325   -28.10807    0.00186    0.00744   99    4     mtd2
+  186   1.325   -28.10807    0.00186                          mtd11
+  187   1.325   -28.10807    0.00186                          mtd1
+  188   1.325   -28.10807    0.00186                          mtd12
+  189   1.330   -28.10806    0.00185    0.00369  100    2     mtd6
+  190   1.330   -28.10806    0.00184                          mtd10
+  191   1.339   -28.10804    0.00182    0.00182  101    1     mtd4
+  192   1.358   -28.10801    0.00176    0.00176  102    1     mtd10
+  193   1.359   -28.10801    0.00176    0.00351  103    2     mtd2
+  194   1.359   -28.10801    0.00176                          mtd8
+  195   1.361   -28.10801    0.00175    0.00175  104    1     mtd9
+  196   1.375   -28.10799    0.00171    0.00340  105    2     mtd14
+  197   1.380   -28.10798    0.00169                          mtd11
+  198   1.402   -28.10794    0.00163    0.00326  106    2     mtd12
+  199   1.403   -28.10794    0.00163                          mtd10
+  200   1.425   -28.10791    0.00157    0.00736  107    5     mtd12
+  201   1.426   -28.10791    0.00157                          mtd9
+  202   1.490   -28.10780    0.00141                          mtd7
+  203   1.490   -28.10780    0.00141                          mtd10
+  204   1.490   -28.10780    0.00141                          mtd3
+  205   1.428   -28.10790    0.00156    0.00156  108    1     mtd4
+  206   1.428   -28.10790    0.00156    0.00156  109    1     mtd5
+  207   1.428   -28.10790    0.00156    0.00313  110    2     mtd13
+  208   1.428   -28.10790    0.00156                          mtd9
+  209   1.430   -28.10790    0.00156    0.00156  111    1     mtd7
+  210   1.437   -28.10789    0.00154    0.00461  112    3     mtd6
+  211   1.438   -28.10789    0.00154                          mtd5
+  212   1.438   -28.10789    0.00154                          mtd11
+  213   1.443   -28.10788    0.00152    0.00609  113    4     mtd1
+  214   1.443   -28.10788    0.00152                          mtd1
+  215   1.444   -28.10788    0.00152                          mtd3
+  216   1.446   -28.10787    0.00152                          mtd14
+  217   1.450   -28.10787    0.00151    0.00301  114    2     mtd7
+  218   1.451   -28.10787    0.00150                          mtd1
+  219   1.450   -28.10787    0.00151    0.00151  115    1     mtd9
+  220   1.462   -28.10785    0.00148    0.00295  116    2     mtd10
+  221   1.463   -28.10785    0.00147                          mtd8
+  222   1.463   -28.10785    0.00147    0.00147  117    1     mtd14
+  223   1.464   -28.10784    0.00147    0.00147  118    1     mtd4
+  224   1.476   -28.10783    0.00144    0.00144  119    1     mtd11
+  225   1.476   -28.10783    0.00144    0.00288  120    2     mtd4
+  226   1.477   -28.10782    0.00144                          mtd2
+  227   1.500   -28.10779    0.00138    0.00138  121    1     mtd12
+  228   1.501   -28.10779    0.00138    0.00276  122    2     mtd12
+  229   1.501   -28.10779    0.00138                          mtd9
+  230   1.502   -28.10778    0.00138    0.00276  123    2     mtd12
+  231   1.502   -28.10778    0.00138                          mtd14
+  232   1.502   -28.10778    0.00138    0.00276  124    2     mtd11
+  233   1.503   -28.10778    0.00138                          mtd2
+  234   1.505   -28.10778    0.00137    0.00412  125    3     mtd1
+  235   1.505   -28.10778    0.00137                          md8
+  236   1.505   -28.10778    0.00137                          mtd2
+  237   1.515   -28.10776    0.00135    0.00135  126    1     mtd5
+  238   1.515   -28.10776    0.00135    0.00135  127    1     mtd4
+  239   1.523   -28.10775    0.00133    0.00133  128    1     md3
+  240   1.524   -28.10775    0.00133    0.00133  129    1     mtd6
+  241   1.540   -28.10772    0.00129    0.00129  130    1     mtd8
+  242   1.542   -28.10772    0.00129    0.00129  131    1     mtd7
+  243   1.545   -28.10771    0.00128    0.00128  132    1     mtd9
+  244   1.556   -28.10770    0.00126    0.00126  133    1     mtd11
+  245   1.558   -28.10770    0.00126    0.00126  134    1     mtd2
+  246   1.558   -28.10770    0.00126    0.00365  135    3     mtd4
+  247   1.558   -28.10770    0.00126                          mtd13
+  248   1.617   -28.10760    0.00114                          mtd13
+  249   1.560   -28.10769    0.00125    0.00125  136    1     mtd1
+  250   1.565   -28.10768    0.00124    0.00124  137    1     mtd6
+  251   1.568   -28.10768    0.00123    0.00123  138    1     mtd14
+  252   1.576   -28.10767    0.00122    0.00365  139    3     mtd8
+  253   1.576   -28.10767    0.00122                          mtd9
+  254   1.577   -28.10767    0.00122                          mtd14
+  255   1.581   -28.10766    0.00121    0.00121  140    1     mtd11
+  256   1.581   -28.10766    0.00121    0.00242  141    2     mtd1
+  257   1.581   -28.10766    0.00121                          mtd14
+  258   1.594   -28.10764    0.00118    0.00118  142    1     mtd9
+  259   1.599   -28.10763    0.00117    0.00117  143    1     mtd3
+  260   1.606   -28.10762    0.00116    0.00347  144    3     mtd5
+  261   1.606   -28.10762    0.00116                          mtd4
+  262   1.607   -28.10762    0.00116                          mtd5
+  263   1.608   -28.10762    0.00115    0.00115  145    1     mtd10
+  264   1.614   -28.10761    0.00114    0.00343  146    3     mtd11
+  265   1.614   -28.10761    0.00114                          mtd14
+  266   1.614   -28.10761    0.00114                          mtd8
+  267   1.616   -28.10760    0.00114    0.00326  147    3     mtd8
+  268   1.659   -28.10753    0.00106                          mtd10
+  269   1.659   -28.10753    0.00106                          mtd4
+  270   1.624   -28.10759    0.00112    0.00112  148    1     mtd6
+  271   1.625   -28.10759    0.00112    0.00112  149    1     mtd12
+  272   1.625   -28.10759    0.00112    0.00224  150    2     mtd3
+  273   1.628   -28.10758    0.00112                          mtd1
+  274   1.629   -28.10758    0.00111    0.00111  151    1     mtd4
+  275   1.639   -28.10757    0.00109    0.00109  152    1     mtd10
+  276   1.640   -28.10756    0.00109    0.00109  153    1     mtd11
+  277   1.641   -28.10756    0.00109    0.00109  154    1     mtd4
+  278   1.647   -28.10755    0.00108    0.00108  155    1     mtd4
+  279   1.658   -28.10754    0.00106    0.00106  156    1     mtd8
+  280   1.667   -28.10752    0.00104    0.00313  157    3     mtd12
+  281   1.667   -28.10752    0.00104                          mtd12
+  282   1.667   -28.10752    0.00104                          mtd11
+  283   1.701   -28.10747    0.00099    0.00099  158    1     mtd13
+  284   1.723   -28.10743    0.00095    0.00285  159    3     mtd12
+  285   1.723   -28.10743    0.00095                          mtd11
+  286   1.723   -28.10743    0.00095                          mtd6
+  287   1.725   -28.10743    0.00095    0.00095  160    1     mtd7
+  288   1.730   -28.10742    0.00094    0.00188  161    2     mtd11
+  289   1.730   -28.10742    0.00094                          mtd4
+  290   1.740   -28.10741    0.00092    0.00092  162    1     mtd1
+  291   1.740   -28.10740    0.00092    0.00185  163    2     mtd5
+  292   1.741   -28.10740    0.00092                          mtd5
+  293   1.741   -28.10740    0.00092    0.00092  164    1     mtd10
+  294   1.741   -28.10740    0.00092    0.00644  165    7     md2
+  295   1.741   -28.10740    0.00092                          mtd10
+  296   1.741   -28.10740    0.00092                          mtd8
+  297   1.742   -28.10740    0.00092                          mtd4
+  298   1.743   -28.10740    0.00092                          mtd14
+  299   1.743   -28.10740    0.00092                          mtd10
+  300   1.748   -28.10739    0.00091                          mtd1
+  301   1.742   -28.10740    0.00092    0.00092  166    1     mtd10
+  302   1.746   -28.10740    0.00091    0.00183  167    2     mtd8
+  303   1.746   -28.10740    0.00091                          mtd4
+  304   1.749   -28.10739    0.00091    0.00182  168    2     mtd12
+  305   1.749   -28.10739    0.00091                          mtd10
+  306   1.762   -28.10737    0.00089    0.00089  169    1     mtd2
+  307   1.764   -28.10737    0.00089    0.00089  170    1     mtd10
+  308   1.764   -28.10737    0.00089    0.00177  171    2     mtd11
+  309   1.765   -28.10737    0.00089                          mtd5
+  310   1.770   -28.10736    0.00088    0.00088  172    1     mtd5
+  311   1.771   -28.10736    0.00088    0.00088  173    1     mtd3
+  312   1.773   -28.10735    0.00087    0.00087  174    1     mtd8
+  313   1.779   -28.10734    0.00086    0.00173  175    2     md8
+  314   1.780   -28.10734    0.00086                          md2
+  315   1.806   -28.10730    0.00083    0.00083  176    1     mtd4
+  316   1.807   -28.10730    0.00082    0.00082  177    1     mtd8
+  317   1.817   -28.10728    0.00081    0.00081  178    1     mtd1
+  318   1.821   -28.10728    0.00081    0.00161  179    2     gc
+  319   1.821   -28.10728    0.00081                          mtd10
+  320   1.827   -28.10727    0.00080    0.00080  180    1     mtd5
+  321   1.837   -28.10725    0.00078    0.00157  181    2     md1
+  322   1.838   -28.10725    0.00078                          mtd4
+  323   1.839   -28.10725    0.00078    0.00156  182    2     mtd9
+  324   1.839   -28.10725    0.00078                          mtd4
+  325   1.839   -28.10725    0.00078    0.00156  183    2     mtd4
+  326   1.840   -28.10725    0.00078                          mtd10
+  327   1.858   -28.10722    0.00076    0.00298  184    4     mtd10
+  328   1.859   -28.10722    0.00076                          mtd5
+  329   1.875   -28.10719    0.00074                          mtd6
+  330   1.876   -28.10719    0.00073                          mtd5
+  331   1.861   -28.10721    0.00075    0.00151  185    2     mtd9
+  332   1.862   -28.10721    0.00075                          mtd10
+  333   1.866   -28.10720    0.00075    0.00149  186    2     md6
+  334   1.866   -28.10720    0.00075                          mtd12
+  335   1.887   -28.10717    0.00072    0.00072  187    1     mtd9
+  336   1.893   -28.10716    0.00071    0.00201  188    3     mtd11
+  337   1.952   -28.10707    0.00065                          mtd7
+  338   1.952   -28.10707    0.00065                          mtd11
+  339   1.893   -28.10716    0.00071    0.00214  189    3     mtd4
+  340   1.893   -28.10716    0.00071                          mtd11
+  341   1.893   -28.10716    0.00071                          mtd13
+  342   1.898   -28.10715    0.00071    0.00071  190    1     mtd1
+  343   1.924   -28.10711    0.00068    0.00135  191    2     mtd9
+  344   1.924   -28.10711    0.00068                          mtd11
+  345   1.925   -28.10711    0.00068    0.00068  192    1     mtd6
+  346   1.931   -28.10710    0.00067    0.00201  193    3     md7
+  347   1.931   -28.10710    0.00067                          mtd2
+  348   1.931   -28.10710    0.00067                          mtd6
+  349   1.939   -28.10709    0.00066    0.00132  194    2     mtd10
+  350   1.939   -28.10709    0.00066                          mtd2
+  351   1.940   -28.10709    0.00066    0.00066  195    1     mtd3
+  352   1.954   -28.10706    0.00064    0.00064  196    1     mtd8
+  353   1.960   -28.10705    0.00064    0.00122  197    2     mtd7
+  354   2.013   -28.10697    0.00058                          mtd10
+  355   1.961   -28.10705    0.00064    0.00064  198    1     mtd7
+  356   1.963   -28.10705    0.00063    0.00122  199    2     mtd5
+  357   2.013   -28.10697    0.00058                          mtd8
+  358   1.967   -28.10704    0.00063    0.00063  200    1     mtd6
+  359   1.968   -28.10704    0.00063    0.00126  201    2     mtd6
+  360   1.969   -28.10704    0.00063                          mtd1
+  361   1.988   -28.10701    0.00061    0.00122  202    2     md5
+  362   1.989   -28.10701    0.00061                          mtd2
+  363   2.013   -28.10697    0.00058    0.00058  203    1     mtd14
+  364   2.013   -28.10697    0.00058    0.00058  204    1     mtd4
+  365   2.018   -28.10696    0.00058    0.00058  205    1     mtd12
+  366   2.021   -28.10696    0.00058    0.00058  206    1     mtd12
+  367   2.067   -28.10688    0.00053    0.00053  207    1     mtd12
+  368   2.080   -28.10686    0.00052    0.00104  208    2     md4
+  369   2.080   -28.10686    0.00052                          mtd10
+  370   2.091   -28.10684    0.00051    0.00051  209    1     mtd12
+  371   2.143   -28.10676    0.00047    0.00047  210    1     mtd7
+  372   2.146   -28.10676    0.00047    0.00093  211    2     mtd10
+  373   2.147   -28.10676    0.00047                          mtd10
+  374   2.152   -28.10675    0.00046    0.00138  212    3     mtd6
+  375   2.153   -28.10675    0.00046                          mtd4
+  376   2.153   -28.10675    0.00046                          mtd11
+  377   2.169   -28.10672    0.00045    0.00090  213    2     mtd1
+  378   2.169   -28.10672    0.00045                          mtd6
+  379   2.177   -28.10671    0.00044    0.00133  214    3     mtd10
+  380   2.178   -28.10671    0.00044                          mtd6
+  381   2.179   -28.10671    0.00044                          mtd2
+  382   2.178   -28.10671    0.00044    0.00044  215    1     mtd11
+  383   2.187   -28.10669    0.00043    0.00043  216    1     mtd2
+  384   2.199   -28.10667    0.00043    0.00043  217    1     mtd2
+  385   2.202   -28.10667    0.00042    0.00085  218    2     md8
+  386   2.204   -28.10667    0.00042                          mtd6
+  387   2.204   -28.10667    0.00042    0.00125  219    3     mtd4
+  388   2.204   -28.10667    0.00042                          mtd6
+  389   2.234   -28.10662    0.00040                          mtd11
+  390   2.204   -28.10666    0.00042    0.00082  220    2     mtd9
+  391   2.233   -28.10662    0.00040                          mtd5
+  392   2.206   -28.10666    0.00042    0.00084  221    2     md6
+  393   2.206   -28.10666    0.00042                          mtd12
+  394   2.206   -28.10666    0.00042    0.00042  222    1     mtd6
+  395   2.223   -28.10664    0.00041    0.00041  223    1     mtd4
+  396   2.236   -28.10662    0.00040    0.00040  224    1     mtd4
+  397   2.240   -28.10661    0.00040    0.00040  225    1     mtd12
+  398   2.242   -28.10660    0.00040    0.00040  226    1     mtd6
+  399   2.242   -28.10660    0.00040    0.00040  227    1     mtd5
+  400   2.249   -28.10659    0.00039    0.00039  228    1     mtd10
+  401   2.259   -28.10658    0.00039    0.00039  229    1     mtd12
+  402   2.262   -28.10657    0.00038    0.00077  230    2     md2
+  403   2.262   -28.10657    0.00038                          mtd1
+  404   2.262   -28.10657    0.00038    0.00038  231    1     mtd8
+  405   2.265   -28.10657    0.00038    0.00038  232    1     mtd7
+  406   2.275   -28.10655    0.00037    0.00075  233    2     mtd12
+  407   2.276   -28.10655    0.00037                          mtd8
+  408   2.287   -28.10653    0.00037    0.00110  234    3     mtd4
+  409   2.287   -28.10653    0.00037                          mtd2
+  410   2.287   -28.10653    0.00037                          mtd8
+  411   2.294   -28.10652    0.00036    0.00109  235    3     mtd7
+  412   2.295   -28.10652    0.00036                          mtd9
+  413   2.296   -28.10652    0.00036                          mtd2
+  414   2.299   -28.10651    0.00036    0.00036  236    1     md8
+  415   2.300   -28.10651    0.00036    0.00036  237    1     mtd4
+  416   2.315   -28.10649    0.00035    0.00035  238    1     md8
+  417   2.333   -28.10646    0.00034    0.00068  239    2     mtd9
+  418   2.333   -28.10646    0.00034                          md6
+  419   2.333   -28.10646    0.00034    0.00034  240    1     mtd5
+  420   2.334   -28.10646    0.00034    0.00068  241    2     mtd6
+  421   2.334   -28.10646    0.00034                          mtd4
+  422   2.345   -28.10644    0.00033    0.00033  242    1     mtd5
+  423   2.345   -28.10644    0.00033    0.00067  243    2     mtd5
+  424   2.347   -28.10644    0.00033                          md6
+  425   2.351   -28.10643    0.00033    0.00033  244    1     mtd1
+  426   2.353   -28.10643    0.00033    0.00033  245    1     mtd5
+  427   2.354   -28.10643    0.00033    0.00033  246    1     mtd1
+  428   2.354   -28.10643    0.00033    0.00033  247    1     mtd5
+  429   2.362   -28.10641    0.00032    0.00097  248    3     mtd9
+  430   2.362   -28.10641    0.00032                          mtd3
+  431   2.363   -28.10641    0.00032                          mtd9
+  432   2.364   -28.10641    0.00032    0.00065  249    2     mtd3
+  433   2.364   -28.10641    0.00032                          mtd14
+  434   2.364   -28.10641    0.00032    0.00032  250    1     mtd10
+  435   2.373   -28.10640    0.00032    0.00032  251    1     mtd2
+  436   2.373   -28.10640    0.00032    0.00032  252    1     mtd13
+  437   2.376   -28.10639    0.00032    0.00032  253    1     mtd10
+  438   2.377   -28.10639    0.00032    0.00032  254    1     md3
+  439   2.381   -28.10638    0.00031    0.00031  255    1     mtd14
+  440   2.387   -28.10637    0.00031    0.00093  256    3     mtd13
+  441   2.388   -28.10637    0.00031                          mtd14
+  442   2.388   -28.10637    0.00031                          mtd3
+  443   2.400   -28.10635    0.00030    0.00061  257    2     mtd11
+  444   2.401   -28.10635    0.00030                          mtd4
+  445   2.404   -28.10635    0.00030    0.00030  258    1     mtd7
+  446   2.406   -28.10634    0.00030    0.00030  259    1     mtd10
+  447   2.408   -28.10634    0.00030    0.00030  260    1     mtd1
+  448   2.409   -28.10634    0.00030    0.00060  261    2     mtd14
+  449   2.410   -28.10634    0.00030                          gc
+  450   2.417   -28.10633    0.00029    0.00029  262    1     mtd4
+  451   2.418   -28.10632    0.00029    0.00029  263    1     mtd7
+  452   2.419   -28.10632    0.00029    0.00029  264    1     mtd10
+  453   2.435   -28.10630    0.00029    0.00029  265    1     mtd1
+  454   2.437   -28.10629    0.00029    0.00057  266    2     md5
+  455   2.439   -28.10629    0.00028                          mtd13
+  456   2.442   -28.10629    0.00028    0.00028  267    1     mtd7
+  457   2.448   -28.10628    0.00028    0.00028  268    1     mtd7
+  458   2.452   -28.10627    0.00028    0.00081  269    3     mtd14
+  459   2.452   -28.10627    0.00028                          mtd14
+  460   2.496   -28.10620    0.00026                          mtd3
+  461   2.459   -28.10626    0.00027    0.00027  270    1     mtd1
+  462   2.459   -28.10626    0.00027    0.00027  271    1     mtd2
+  463   2.468   -28.10625    0.00027    0.00027  272    1     mtd4
+  464   2.469   -28.10624    0.00027    0.00052  273    2     md4
+  465   2.525   -28.10615    0.00025                          mtd14
+  466   2.470   -28.10624    0.00027    0.00054  274    2     mtd1
+  467   2.471   -28.10624    0.00027                          md1
+  468   2.470   -28.10624    0.00027    0.00027  275    1     mtd2
+  469   2.476   -28.10623    0.00027    0.00027  276    1     mtd5
+  470   2.478   -28.10623    0.00027    0.00027  277    1     mtd4
+  471   2.478   -28.10623    0.00027    0.00078  278    3     mtd4
+  472   2.499   -28.10620    0.00026                          mtd4
+  473   2.500   -28.10619    0.00026                          mtd5
+  474   2.478   -28.10623    0.00027    0.00027  279    1     mtd4
+  475   2.479   -28.10623    0.00027    0.00027  280    1     mtd8
+  476   2.484   -28.10622    0.00026    0.00026  281    1     mtd4
+  477   2.485   -28.10622    0.00026    0.00026  282    1     mtd1
+  478   2.487   -28.10621    0.00026    0.00026  283    1     mtd1
+  479   2.499   -28.10620    0.00026    0.00026  284    1     mtd9
+  480   2.499   -28.10619    0.00026    0.00026  285    1     mtd4
+  481   2.501   -28.10619    0.00026    0.00026  286    1     md6
+  482   2.501   -28.10619    0.00026    0.00026  287    1     mtd1
+  483   2.502   -28.10619    0.00026    0.00026  288    1     mtd5
+  484   2.502   -28.10619    0.00026    0.00026  289    1     mtd12
+  485   2.521   -28.10616    0.00025    0.00074  290    3     mtd4
+  486   2.521   -28.10616    0.00025                          mtd1
+  487   2.521   -28.10616    0.00025                          mtd2
+  488   2.522   -28.10616    0.00025    0.00025  291    1     mtd9
+  489   2.523   -28.10616    0.00025    0.00049  292    2     mtd14
+  490   2.524   -28.10616    0.00025                          mtd3
+  491   2.538   -28.10613    0.00024    0.00048  293    2     mtd2
+  492   2.539   -28.10613    0.00024                          mtd1
+  493   2.539   -28.10613    0.00024    0.00024  294    1     mtd9
+  494   2.540   -28.10613    0.00024    0.00024  295    1     mtd2
+  495   2.540   -28.10613    0.00024    0.00024  296    1     mtd9
+  496   2.547   -28.10612    0.00024    0.00024  297    1     mtd4
+  497   2.550   -28.10611    0.00024    0.00024  298    1     mtd14
+  498   2.564   -28.10609    0.00023    0.00046  299    2     md6
+  499   2.577   -28.10607    0.00023                          mtd9
+  500   2.570   -28.10608    0.00023    0.00068  300    3     mtd12
+  501   2.570   -28.10608    0.00023                          mtd8
+  502   2.573   -28.10608    0.00023                          mtd12
+  503   2.575   -28.10607    0.00023    0.00023  301    1     md6
+  504   2.576   -28.10607    0.00023    0.00023  302    1     mtd8
+  505   2.577   -28.10607    0.00023    0.00023  303    1     mtd4
+  506   2.577   -28.10607    0.00023    0.00023  304    1     mtd3
+  507   2.589   -28.10605    0.00022    0.00022  305    1     mtd4
+  508   2.597   -28.10604    0.00022    0.00022  306    1     mtd10
+  509   2.599   -28.10604    0.00022    0.00022  307    1     mtd1
+  510   2.606   -28.10602    0.00021    0.00043  308    2     mtd12
+  511   2.606   -28.10602    0.00021                          mtd12
+  512   2.617   -28.10601    0.00021    0.00021  309    1     mtd6
+  513   2.617   -28.10601    0.00021    0.00021  310    1     mtd14
+  514   2.634   -28.10598    0.00020    0.00020  311    1     mtd3
+  515   2.643   -28.10597    0.00020    0.00020  312    1     mtd11
+  516   2.645   -28.10596    0.00020    0.00020  313    1     mtd10
+  517   2.645   -28.10596    0.00020    0.00020  314    1     mtd9
+  518   2.647   -28.10596    0.00020    0.00059  315    3     mtd7
+  519   2.650   -28.10595    0.00020                          mtd14
+  520   2.674   -28.10592    0.00019                          mtd8
+  521   2.649   -28.10596    0.00020    0.00040  316    2     mtd8
+  522   2.651   -28.10595    0.00020                          mtd7
+  523   2.663   -28.10593    0.00019    0.00039  317    2     mtd9
+  524   2.664   -28.10593    0.00019                          mtd10
+  525   2.670   -28.10592    0.00019    0.00038  318    2     mtd7
+  526   2.670   -28.10592    0.00019                          mtd8
+  527   2.680   -28.10591    0.00019    0.00019  319    1     mtd9
+  528   2.681   -28.10591    0.00019    0.00019  320    1     mtd6
+  529   2.683   -28.10590    0.00019    0.00019  321    1     mtd1
+  530   2.684   -28.10590    0.00019    0.00019  322    1     mtd11
+  531   2.697   -28.10588    0.00018    0.00018  323    1     mtd6
+  532   2.710   -28.10586    0.00018    0.00018  324    1     mtd4
+  533   2.712   -28.10586    0.00018    0.00018  325    1     mtd11
+  534   2.713   -28.10585    0.00018    0.00018  326    1     mtd4
+  535   2.717   -28.10585    0.00018    0.00053  327    3     mtd4
+  536   2.717   -28.10585    0.00018                          mtd12
+  537   2.717   -28.10585    0.00018                          mtd7
+  538   2.727   -28.10583    0.00017    0.00017  328    1     mtd6
+  539   2.730   -28.10583    0.00017    0.00017  329    1     mtd8
+  540   2.738   -28.10581    0.00017    0.00017  330    1     mtd2
+  541   2.742   -28.10581    0.00017    0.00017  331    1     mtd2
+  542   2.743   -28.10581    0.00017    0.00034  332    2     mtd11
+  543   2.744   -28.10580    0.00017                          mtd8
+  544   2.746   -28.10580    0.00017    0.00017  333    1     mtd7
+  545   2.750   -28.10579    0.00017    0.00017  334    1     mtd8
+  546   2.752   -28.10579    0.00017    0.00017  335    1     mtd14
+  547   2.757   -28.10578    0.00017    0.00017  336    1     mtd10
+  548   2.760   -28.10578    0.00017    0.00017  337    1     mtd7
+  549   2.760   -28.10578    0.00017    0.00017  338    1     mtd10
+  550   2.767   -28.10577    0.00016    0.00033  339    2     mtd4
+  551   2.768   -28.10577    0.00016                          mtd11
+  552   2.774   -28.10576    0.00016    0.00063  340    4     mtd4
+  553   2.775   -28.10576    0.00016                          mtd9
+  554   2.796   -28.10572    0.00016                          mtd12
+  555   2.810   -28.10570    0.00015                          mtd10
+  556   2.776   -28.10575    0.00016    0.00048  341    3     mtd5
+  557   2.776   -28.10575    0.00016                          mtd9
+  558   2.777   -28.10575    0.00016                          mtd10
+  559   2.777   -28.10575    0.00016    0.00016  342    1     mtd8
+  560   2.781   -28.10575    0.00016    0.00016  343    1     mtd9
+  561   2.782   -28.10574    0.00016    0.00016  344    1     mtd7
+  562   2.784   -28.10574    0.00016    0.00016  345    1     mtd5
+  563   2.785   -28.10574    0.00016    0.00016  346    1     mtd2
+  564   2.791   -28.10573    0.00016    0.00016  347    1     mtd10
+  565   2.797   -28.10572    0.00016    0.00031  348    2     mtd4
+  566   2.798   -28.10572    0.00016                          mtd11
+  567   2.798   -28.10572    0.00016    0.00016  349    1     mtd5
+  568   2.800   -28.10572    0.00015    0.00015  350    1     mtd2
+  569   2.801   -28.10571    0.00015    0.00015  351    1     mtd11
+  570   2.808   -28.10570    0.00015    0.00030  352    2     mtd9
+  571   2.808   -28.10570    0.00015                          mtd5
+  572   2.811   -28.10570    0.00015    0.00030  353    2     mtd7
+  573   2.811   -28.10570    0.00015                          mtd10
+  574   2.816   -28.10569    0.00015    0.00015  354    1     mtd12
+  575   2.824   -28.10568    0.00015    0.00015  355    1     mtd1
+  576   2.837   -28.10566    0.00015    0.00015  356    1     mtd2
+  577   2.839   -28.10565    0.00014    0.00014  357    1     mtd4
+  578   2.860   -28.10562    0.00014    0.00028  358    2     mtd8
+  579   2.860   -28.10562    0.00014                          mtd9
+  580   2.863   -28.10562    0.00014    0.00014  359    1     mtd8
+  581   2.863   -28.10561    0.00014    0.00014  360    1     mtd11
+  582   2.883   -28.10558    0.00013    0.00013  361    1     mtd3
+  583   2.887   -28.10558    0.00013    0.00013  362    1     mtd7
+  584   2.891   -28.10557    0.00013    0.00062  363    5     mtd11
+  585   2.917   -28.10553    0.00013                          mtd12
+  586   2.918   -28.10553    0.00013                          mtd8
+  587   2.928   -28.10551    0.00012                          mtd10
+  588   2.991   -28.10541    0.00011                          mtd8
+  589   2.898   -28.10556    0.00013    0.00013  364    1     mtd13
+  590   2.899   -28.10556    0.00013    0.00013  365    1     md6
+  591   2.902   -28.10555    0.00013    0.00013  366    1     mtd13
+  592   2.915   -28.10553    0.00013    0.00025  367    2     mtd4
+  593   2.915   -28.10553    0.00013                          mtd11
+  594   2.917   -28.10553    0.00013    0.00013  368    1     mtd8
+  595   2.918   -28.10553    0.00013    0.00013  369    1     mtd11
+  596   2.918   -28.10553    0.00013    0.00013  370    1     mtd9
+  597   2.919   -28.10553    0.00013    0.00013  371    1     mtd3
+  598   2.920   -28.10552    0.00013    0.00025  372    2     mtd3
+  599   2.920   -28.10552    0.00013                          mtd10
+  600   2.921   -28.10552    0.00013    0.00025  373    2     mtd1
+  601   2.922   -28.10552    0.00013                          md1
+  602   2.923   -28.10552    0.00013    0.00013  374    1     mtd7
+  603   2.929   -28.10551    0.00012    0.00012  375    1     mtd2
+  604   2.930   -28.10551    0.00012    0.00012  376    1     mtd11
+  605   2.935   -28.10550    0.00012    0.00012  377    1     mtd10
+  606   2.937   -28.10550    0.00012    0.00012  378    1     mtd14
+  607   2.938   -28.10550    0.00012    0.00012  379    1     mtd13
+  608   2.940   -28.10549    0.00012    0.00012  380    1     mtd11
+  609   2.940   -28.10549    0.00012    0.00024  381    2     mtd7
+  610   2.940   -28.10549    0.00012                          mtd10
+  611   2.940   -28.10549    0.00012    0.00012  382    1     mtd4
+  612   2.944   -28.10549    0.00012    0.00012  383    1     mtd3
+  613   2.947   -28.10548    0.00012    0.00012  384    1     mtd7
+  614   2.949   -28.10548    0.00012    0.00012  385    1     mtd5
+  615   2.957   -28.10547    0.00012    0.00012  386    1     mtd9
+  616   2.961   -28.10546    0.00012    0.00035  387    3     mtd8
+  617   2.961   -28.10546    0.00012                          mtd7
+  618   2.963   -28.10546    0.00012                          mtd9
+  619   2.961   -28.10546    0.00012    0.00012  388    1     mtd3
+  620   2.973   -28.10544    0.00012    0.00012  389    1     mtd7
+  621   2.979   -28.10543    0.00011    0.00011  390    1     mtd10
+  622   2.984   -28.10542    0.00011    0.00011  391    1     mtd2
+  623   2.997   -28.10540    0.00011    0.00011  392    1     mtd10
+  624   2.999   -28.10540    0.00011    0.00022  393    2     mtd14
+  625   2.999   -28.10540    0.00011                          mtd2
+  626   3.000   -28.10540    0.00011    0.00011  394    1     mtd9
+  627   3.004   -28.10539    0.00011    0.00011  395    1     mtd9
+  628   3.010   -28.10538    0.00011    0.00011  396    1     mtd10
+  629   3.011   -28.10538    0.00011    0.00011  397    1     mtd8
+  630   3.012   -28.10538    0.00011    0.00011  398    1     mtd7
+  631   3.014   -28.10538    0.00011    0.00011  399    1     mtd10
+  632   3.015   -28.10537    0.00011    0.00021  400    2     mtd10
+  633   3.017   -28.10537    0.00011                          mtd10
+  634   3.015   -28.10537    0.00011    0.00011  401    1     mtd7
+  635   3.018   -28.10537    0.00011    0.00011  402    1     mtd2
+  636   3.020   -28.10536    0.00011    0.00011  403    1     mtd12
+  637   3.029   -28.10535    0.00011    0.00011  404    1     mtd9
+  638   3.031   -28.10535    0.00010    0.00010  405    1     mtd8
+  639   3.038   -28.10534    0.00010    0.00031  406    3     md8
+  640   3.038   -28.10534    0.00010                          mtd11
+  641   3.039   -28.10534    0.00010                          mtd5
+  642   3.046   -28.10532    0.00010    0.00010  407    1     mtd13
+  643   3.046   -28.10532    0.00010    0.00010  408    1     mtd13
+  644   3.048   -28.10532    0.00010    0.00010  409    1     mtd11
+  645   3.054   -28.10531    0.00010    0.00010  410    1     mtd7
+  646   3.056   -28.10531    0.00010    0.00010  411    1     mtd9
+  647   3.083   -28.10527    0.00010    0.00019  412    2     mtd14
+  648   3.084   -28.10526    0.00010                          mtd8
+  649   3.084   -28.10526    0.00010    0.00010  413    1     mtd5
+  650   3.110   -28.10522    0.00009    0.00036  414    4     mtd3
+  651   3.110   -28.10522    0.00009                          mtd4
+  652   3.148   -28.10516    0.00009                          mtd3
+  653   3.149   -28.10516    0.00009                          mtd3
+  654   3.111   -28.10522    0.00009    0.00009  415    1     mtd7
+  655   3.129   -28.10519    0.00009    0.00009  416    1     mtd11
+  656   3.138   -28.10518    0.00009    0.00009  417    1     mtd7
+  657   3.139   -28.10518    0.00009    0.00009  418    1     mtd5
+  658   3.151   -28.10516    0.00009    0.00017  419    2     mtd4
+  659   3.151   -28.10516    0.00009                          mtd1
+  660   3.172   -28.10512    0.00008    0.00008  420    1     mtd4
+  661   3.172   -28.10512    0.00008    0.00016  421    2     mtd14
+  662   3.173   -28.10512    0.00008                          mtd11
+  663   3.173   -28.10512    0.00008    0.00016  422    2     mtd5
+  664   3.174   -28.10512    0.00008                          mtd10
+  665   3.174   -28.10512    0.00008    0.00008  423    1     mtd9
+  666   3.175   -28.10512    0.00008    0.00016  424    2     mtd11
+  667   3.175   -28.10512    0.00008                          mtd1
+  668   3.181   -28.10511    0.00008    0.00008  425    1     mtd6
+  669   3.183   -28.10510    0.00008    0.00008  426    1     mtd9
+  670   3.187   -28.10510    0.00008    0.00008  427    1     mtd14
+  671   3.189   -28.10510    0.00008    0.00008  428    1     mtd5
+  672   3.189   -28.10510    0.00008    0.00008  429    1     mtd12
+  673   3.211   -28.10506    0.00008    0.00008  430    1     mtd8
+  674   3.223   -28.10504    0.00008    0.00023  431    3     mtd1
+  675   3.223   -28.10504    0.00008                          mtd7
+  676   3.224   -28.10504    0.00008                          mtd11
+  677   3.227   -28.10503    0.00008    0.00008  432    1     mtd7
+  678   3.228   -28.10503    0.00008    0.00008  433    1     mtd10
+  679   3.232   -28.10503    0.00007    0.00007  434    1     mtd10
+  680   3.232   -28.10503    0.00007    0.00007  435    1     mtd5
+  681   3.234   -28.10502    0.00007    0.00015  436    2     mtd9
+  682   3.240   -28.10501    0.00007                          mtd14
+  683   3.236   -28.10502    0.00007    0.00007  437    1     mtd8
+  684   3.236   -28.10502    0.00007    0.00007  438    1     mtd4
+  685   3.237   -28.10502    0.00007    0.00007  439    1     md6
+  686   3.240   -28.10501    0.00007    0.00007  440    1     mtd4
+  687   3.242   -28.10501    0.00007    0.00007  441    1     mtd9
+  688   3.255   -28.10499    0.00007    0.00007  442    1     mtd11
+  689   3.286   -28.10494    0.00007    0.00013  443    2     mtd14
+  690   3.365   -28.10482    0.00006                          mtd12
+  691   3.338   -28.10486    0.00006    0.00006  444    1     mtd8
+  692   3.342   -28.10485    0.00006    0.00006  445    1     mtd8
+  693   3.362   -28.10482    0.00006    0.00006  446    1     mtd3
+  694   3.383   -28.10479    0.00006    0.00011  447    2     mtd8
+  695   3.418   -28.10473    0.00005                          mtd8
+  696   3.384   -28.10479    0.00006    0.00006  448    1     mtd8
+  697   3.398   -28.10476    0.00006    0.00011  449    2     mtd4
+  698   3.398   -28.10476    0.00006                          mtd8
+  699   3.399   -28.10476    0.00006    0.00006  450    1     mtd4
+  700   3.409   -28.10475    0.00006    0.00006  451    1     mtd11
+  701   3.412   -28.10474    0.00006    0.00006  452    1     mtd13
+  702   3.429   -28.10471    0.00005    0.00005  453    1     mtd4
+  703   3.435   -28.10470    0.00005    0.00011  454    2     mtd7
+  704   3.435   -28.10470    0.00005                          mtd10
+  705   3.451   -28.10468    0.00005    0.00005  455    1     mtd7
+  706   3.453   -28.10467    0.00005    0.00005  456    1     mtd7
+  707   3.454   -28.10467    0.00005    0.00005  457    1     mtd9
+  708   3.474   -28.10464    0.00005    0.00005  458    1     mtd4
+  709   3.492   -28.10461    0.00005    0.00005  459    1     mtd10
+  710   3.496   -28.10461    0.00005    0.00005  460    1     mtd1
+  711   3.519   -28.10457    0.00005    0.00005  461    1     mtd1
+  712   3.524   -28.10456    0.00005    0.00005  462    1     mtd7
+  713   3.526   -28.10456    0.00005    0.00005  463    1     mtd12
+  714   3.528   -28.10456    0.00005    0.00005  464    1     mtd8
+  715   3.539   -28.10454    0.00004    0.00004  465    1     mtd8
+  716   3.564   -28.10450    0.00004    0.00004  466    1     mtd8
+  717   3.566   -28.10449    0.00004    0.00004  467    1     mtd10
+  718   3.603   -28.10444    0.00004    0.00004  468    1     mtd7
+  719   3.610   -28.10443    0.00004    0.00004  469    1     mtd13
+  720   3.613   -28.10442    0.00004    0.00004  470    1     mtd10
+  721   3.621   -28.10441    0.00004    0.00004  471    1     mtd8
+  722   3.650   -28.10436    0.00004    0.00004  472    1     mtd8
+  723   3.662   -28.10434    0.00004    0.00004  473    1     mtd6
+  724   3.711   -28.10426    0.00003    0.00003  474    1     mtd8
+  725   3.723   -28.10424    0.00003    0.00003  475    1     mtd11
+  726   3.731   -28.10423    0.00003    0.00003  476    1     mtd7
+  727   3.760   -28.10419    0.00003    0.00003  477    1     mtd8
+  728   3.792   -28.10413    0.00003    0.00003  478    1     mtd8
+  729   3.813   -28.10410    0.00003    0.00003  479    1     mtd8
+  730   3.815   -28.10410    0.00003    0.00003  480    1     mtd1
+  731   3.827   -28.10408    0.00003    0.00003  481    1     mtd6
+  732   3.827   -28.10408    0.00003    0.00003  482    1     mtd6
+  733   3.850   -28.10404    0.00003    0.00003  483    1     mtd4
+  734   3.857   -28.10403    0.00003    0.00003  484    1     mtd5
+  735   3.857   -28.10403    0.00003    0.00003  485    1     mtd11
+  736   3.869   -28.10401    0.00003    0.00003  486    1     mtd14
+  737   3.872   -28.10401    0.00003    0.00003  487    1     mtd9
+  738   3.882   -28.10399    0.00002    0.00002  488    1     mtd5
+  739   3.891   -28.10398    0.00002    0.00005  489    2     mtd3
+  740   3.891   -28.10398    0.00002                          mtd12
+  741   3.925   -28.10392    0.00002    0.00002  490    1     mtd10
+  742   3.928   -28.10392    0.00002    0.00002  491    1     mtd7
+  743   3.931   -28.10391    0.00002    0.00005  492    2     mtd11
+  744   3.931   -28.10391    0.00002                          mtd12
+  745   3.950   -28.10388    0.00002    0.00002  493    1     mtd12
+  746   3.960   -28.10387    0.00002    0.00002  494    1     mtd10
+  747   3.967   -28.10386    0.00002    0.00002  495    1     mtd8
+  748   3.986   -28.10383    0.00002    0.00002  496    1     mtd7
+  749   3.999   -28.10381    0.00002    0.00002  497    1     mtd6
+  750   4.020   -28.10377    0.00002    0.00002  498    1     mtd11
+  751   4.033   -28.10375    0.00002    0.00002  499    1     mtd12
+  752   4.036   -28.10375    0.00002    0.00002  500    1     mtd7
+  753   4.050   -28.10372    0.00002    0.00002  501    1     mtd8
+  754   4.072   -28.10369    0.00002    0.00002  502    1     mtd9
+  755   4.075   -28.10368    0.00002    0.00002  503    1     mtd4
+  756   4.075   -28.10368    0.00002    0.00002  504    1     mtd10
+  757   4.121   -28.10361    0.00002    0.00002  505    1     mtd7
+  758   4.124   -28.10361    0.00002    0.00002  506    1     mtd10
+  759   4.127   -28.10360    0.00002    0.00002  507    1     mtd12
+  760   4.134   -28.10359    0.00002    0.00003  508    2     mtd8
+  761   4.135   -28.10359    0.00002                          mtd6
+  762   4.136   -28.10359    0.00002    0.00002  509    1     mtd12
+  763   4.147   -28.10357    0.00002    0.00002  510    1     mtd8
+  764   4.159   -28.10355    0.00002    0.00002  511    1     mtd1
+  765   4.163   -28.10354    0.00002    0.00002  512    1     mtd9
+  766   4.165   -28.10354    0.00002    0.00002  513    1     mtd5
+  767   4.173   -28.10353    0.00002    0.00002  514    1     mtd3
+  768   4.190   -28.10350    0.00001    0.00001  515    1     mtd7
+  769   4.203   -28.10348    0.00001    0.00001  516    1     mtd8
+  770   4.208   -28.10347    0.00001    0.00001  517    1     md6
+  771   4.221   -28.10345    0.00001    0.00001  518    1     mtd7
+  772   4.245   -28.10341    0.00001    0.00001  519    1     mtd5
+  773   4.255   -28.10340    0.00001    0.00001  520    1     mtd10
+  774   4.271   -28.10337    0.00001    0.00001  521    1     mtd12
+  775   4.315   -28.10330    0.00001    0.00001  522    1     mtd7
+  776   4.337   -28.10327    0.00001    0.00001  523    1     mtd10
+  777   4.368   -28.10322    0.00001    0.00001  524    1     mtd8
+  778   4.369   -28.10322    0.00001    0.00001  525    1     mtd11
+  779   4.371   -28.10321    0.00001    0.00001  526    1     mtd5
+  780   4.372   -28.10321    0.00001    0.00001  527    1     mtd8
+  781   4.413   -28.10314    0.00001    0.00001  528    1     mtd8
+  782   4.416   -28.10314    0.00001    0.00001  529    1     mtd12
+  783   4.421   -28.10313    0.00001    0.00001  530    1     mtd10
+  784   4.473   -28.10305    0.00001    0.00001  531    1     mtd7
+  785   4.476   -28.10305    0.00001    0.00001  532    1     mtd2
+  786   4.485   -28.10303    0.00001    0.00001  533    1     mtd9
+  787   4.514   -28.10298    0.00001    0.00001  534    1     mtd8
+  788   4.557   -28.10292    0.00001    0.00001  535    1     mtd14
+  789   4.604   -28.10284    0.00001    0.00001  536    1     mtd10
+  790   4.607   -28.10284    0.00001    0.00001  537    2     mtd10
+  791   4.607   -28.10284    0.00001                          mtd7
+  792   4.610   -28.10283    0.00001    0.00001  538    1     mtd12
+  793   4.611   -28.10283    0.00001    0.00001  539    1     mtd10
+  794   4.623   -28.10281    0.00001    0.00001  540    1     mtd5
+  795   4.635   -28.10279    0.00001    0.00001  541    1     mtd12
+  796   4.663   -28.10275    0.00001    0.00001  542    1     mtd13
+  797   4.712   -28.10267    0.00001    0.00001  543    1     mtd7
+  798   4.724   -28.10265    0.00001    0.00001  544    1     mtd14
+  799   4.737   -28.10263    0.00001    0.00001  545    1     mtd8
+  800   4.744   -28.10262    0.00001    0.00001  546    1     mtd8
+  801   4.755   -28.10260    0.00001    0.00001  547    1     mtd8
+  802   4.771   -28.10258    0.00001    0.00001  548    1     mtd8
+  803   4.799   -28.10253    0.00001    0.00001  549    1     mtd8
+  804   4.814   -28.10251    0.00001    0.00001  550    1     mtd7
+  805   4.854   -28.10244    0.00000    0.00000  551    1     mtd7
+  806   4.981   -28.10224    0.00000    0.00000  552    1     mtd8
+  807   5.046   -28.10214    0.00000    0.00000  553    1     mtd10
+  808   5.208   -28.10188    0.00000    0.00000  554    1     mtd8
+  809   5.371   -28.10162    0.00000    0.00000  555    1     gc
+  810   5.372   -28.10162    0.00000    0.00000  556    2     mtd8
+  811   5.373   -28.10161    0.00000                          mtd6
+  812   5.380   -28.10160    0.00000    0.00000  557    1     mtd10
+  813   5.398   -28.10157    0.00000    0.00000  558    1     mtd7
+  814   5.469   -28.10146    0.00000    0.00000  559    1     mtd13
+  815   5.485   -28.10144    0.00000    0.00000  560    1     mtd10
+  816   5.656   -28.10116    0.00000    0.00000  561    1     mtd13
+  817   5.792   -28.10095    0.00000    0.00000  562    1     mtd13
+  818   5.964   -28.10067    0.00000    0.00000  563    1     mtd7
+  819   5.983   -28.10064    0.00000    0.00000  564    2     mtd8
+  820   5.983   -28.10064    0.00000                          mtd12
+  821   5.985   -28.10064    0.00000    0.00000  565    1     mtd6
+T /K                                  :   298.15
+E lowest                              :   -28.11018
+ensemble average energy (kcal)        :    1.076
+ensemble entropy (J/mol K, cal/mol K) :   48.779   11.659
+ensemble free energy (kcal/mol)       :   -3.476
+population of lowest in %             :    5.212
+ number of unique conformers for further calc          565
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 2m :14s
+      multilevel OPT wall time :         0h : 6m :52s
+                  MD wall time :         0h : 1m :49s
+                  GC wall time :         0h : 0m : 9s
+--------------------
+Overall wall time  : 0h :12m :47s
+ 
+ CREST terminated normally.

Structures/AG/out/ADP.out

@@ -0,0 +1,1226 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          20
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.308734      0.0000      0.0000     1    0    0
+   3  O     2.550100    119.2913      0.0000     1    2    0
+   4  H     1.828300    121.1885   -179.8401     3    1    2
+   5  C     2.854248    119.8972   -179.9608     1    3    2
+   6  C     2.903089    113.1305   -179.6532     5    1    3
+   7  C     2.898748    111.0924   -179.4661     6    5    1
+   8  C     2.901305    110.9390   -179.2767     7    6    5
+   9  C     2.861827    114.8624   -179.5182     8    7    6
+  10  O     2.306299    118.6049   -179.6326     9    8    7
+  11  O     2.558466    122.6158   -179.9008     9    8   10
+  12  H     1.824220    123.4344   -359.8137    11    9    8
+  13  H     2.100972    107.9157   -121.5957     8    9    7
+  14  H     2.101329    107.9648   -117.0469     8    9   13
+  15  H     2.102078    109.4407   -239.9498     7    8    6
+  16  H     2.102239    109.2134   -240.2925     7    8   15
+  17  H     2.102490    109.3170   -239.5403     6    7    5
+  18  H     2.102594    109.0875   -241.0149     6    7   17
+  19  H     2.100340    109.2904   -239.3337     5    6    1
+  20  H     2.100534    109.0949   -241.2689     5    6   19
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.994
+ t(MTD) / ps    :     6.0
+ Σ(t(MTD)) / ps :    72.0 (+    12.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (6.0 ps) on a single thread: 1 min 29 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 2 min 58 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1000
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*Meta-MD 1 finished*
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0200
+     Vbias exponent(α)  :    0.10
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 4 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 826 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.22792
+ 775 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 776 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.22870
+ 98 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 3 finished*
+*Meta-MD 6 finished*
+*Meta-MD 7 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 708 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.23151
+ 583 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 584 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.23196
+ 42 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00325 Eh or    2.04233kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  3
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 6 finished*
+*Meta-MD 12 finished*
+*Meta-MD 2 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 708 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24118
+ 648 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 649 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24250
+ 32 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.01055 Eh or    6.61737kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  4
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 6 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 708 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24262
+ 670 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 671 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 169 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00024 Eh or    0.15047kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  5
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+*Meta-MD 12 finished*
+*Meta-MD 3 finished*
+Starting Meta-MD   9 with the settings:
+*Meta-MD 1 finished*
+*Meta-MD 6 finished*
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     6.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     6.0
+*Meta-MD 5 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0600
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 708 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24261
+ 653 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 654 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 193 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 268 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     3.0
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 2 finished*
+*MD 1 finished*
+*MD 7 finished*
+*MD 8 finished*
+*MD 3 finished*
+*MD 4 finished*
+*MD 5 finished*
+*MD 6 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 500 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 272 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    20
+number of points on xyz files  :   272
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 300
+ reading xyz file ...
+ # in E window                272
+ generating pairs ...       37127
+  71.3 % done
+  91.5 % done
+ generated pairs           :       24780
+ number of clash discarded :       12076
+ average rmsd w.r.t input  : 3.66712
+ sd of ensemble            : 0.63615
+ number of new structures      :         262
+ removed identical structures  :         338
+ writing          262  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 262 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24272
+ 178 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 178 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 282 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.24274
+ 224 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    20
+ number of points on xyz files  :   282
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   282
+ reference state Etot :  -34.2427417801000
+ number of doubles removed by rot/RMSD         :          58
+ total number unique points considered further :         224
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -34.24274    0.05971    0.05971    1    1     md1
+    2   0.150   -34.24250    0.04636    0.09272    2    2     md4
+    3   0.150   -34.24250    0.04636                          gc
+    4   0.207   -34.24241    0.04210    0.08419    3    2     mtd3
+    5   0.207   -34.24241    0.04209                          md5
+    6   0.298   -34.24227    0.03611    0.07221    4    2     mtd3
+    7   0.298   -34.24227    0.03610                          md8
+    8   0.579   -34.24182    0.02251    0.04501    5    2     mtd8
+    9   0.579   -34.24182    0.02250                          mtd4
+   10   0.634   -34.24173    0.02050    0.08198    6    4     mtd5
+   11   0.634   -34.24173    0.02050                          mtd1
+   12   0.634   -34.24173    0.02050                          gc
+   13   0.634   -34.24173    0.02049                          mtd11
+   14   0.709   -34.24161    0.01807    0.07226    7    4     mtd5
+   15   0.709   -34.24161    0.01807                          gc
+   16   0.709   -34.24161    0.01807                          mtd11
+   17   0.709   -34.24161    0.01807                          mtd4
+   18   0.869   -34.24136    0.01380    0.05519    8    4     mtd4
+   19   0.869   -34.24136    0.01380                          mtd9
+   20   0.869   -34.24136    0.01380                          mtd2
+   21   0.869   -34.24136    0.01380                          mtd10
+   22   1.077   -34.24103    0.00972    0.01943    9    2     mtd6
+   23   1.077   -34.24103    0.00971                          mtd10
+   24   1.151   -34.24091    0.00857    0.03429   10    4     gc
+   25   1.151   -34.24091    0.00857                          mtd6
+   26   1.151   -34.24091    0.00857                          mtd2
+   27   1.151   -34.24091    0.00857                          mtd6
+   28   1.164   -34.24089    0.00838    0.02511   11    3     mtd8
+   29   1.165   -34.24089    0.00837                          mtd2
+   30   1.166   -34.24088    0.00836                          mtd6
+   31   1.165   -34.24089    0.00837    0.00837   12    1     mtd1
+   32   1.318   -34.24064    0.00647    0.02588   13    4     md2
+   33   1.318   -34.24064    0.00647                          mtd8
+   34   1.318   -34.24064    0.00647                          mtd4
+   35   1.318   -34.24064    0.00647                          mtd11
+   36   1.412   -34.24049    0.00552    0.02208   14    4     mtd9
+   37   1.412   -34.24049    0.00552                          mtd8
+   38   1.412   -34.24049    0.00552                          mtd1
+   39   1.413   -34.24049    0.00552                          mtd1
+   40   1.447   -34.24044    0.00521    0.00521   15    1     mtd12
+   41   1.550   -34.24027    0.00437    0.01749   16    4     mtd12
+   42   1.550   -34.24027    0.00437                          mtd11
+   43   1.550   -34.24027    0.00437                          md2
+   44   1.550   -34.24027    0.00437                          gc
+   45   1.608   -34.24018    0.00396    0.00396   17    1     mtd4
+   46   1.609   -34.24018    0.00396    0.00396   18    1     mtd5
+   47   1.610   -34.24018    0.00395    0.00395   19    1     mtd12
+   48   1.627   -34.24015    0.00384    0.00384   20    1     mtd11
+   49   1.650   -34.24011    0.00370    0.00370   21    1     mtd11
+   50   1.690   -34.24005    0.00346    0.01382   22    4     mtd10
+   51   1.690   -34.24005    0.00345                          mtd4
+   52   1.690   -34.24005    0.00345                          mtd11
+   53   1.690   -34.24005    0.00345                          mtd11
+   54   1.692   -34.24005    0.00344    0.01032   23    3     mtd5
+   55   1.692   -34.24005    0.00344                          mtd1
+   56   1.693   -34.24004    0.00343                          mtd2
+   57   1.737   -34.23997    0.00319    0.00638   24    2     gc
+   58   1.737   -34.23997    0.00319                          mtd7
+   59   1.738   -34.23997    0.00319    0.01274   25    4     mtd10
+   60   1.738   -34.23997    0.00319                          mtd9
+   61   1.738   -34.23997    0.00319                          mtd7
+   62   1.739   -34.23997    0.00318                          mtd7
+   63   1.765   -34.23993    0.00304    0.01217   26    4     mtd1
+   64   1.765   -34.23993    0.00304                          mtd8
+   65   1.766   -34.23993    0.00304                          mtd10
+   66   1.766   -34.23993    0.00304                          mtd1
+   67   1.785   -34.23990    0.00294    0.00589   27    2     mtd7
+   68   1.785   -34.23990    0.00294                          mtd9
+   69   1.808   -34.23986    0.00283    0.01132   28    4     mtd1
+   70   1.808   -34.23986    0.00283                          mtd11
+   71   1.808   -34.23986    0.00283                          mtd3
+   72   1.809   -34.23986    0.00283                          mtd5
+   73   1.876   -34.23975    0.00252    0.00504   29    2     mtd3
+   74   1.877   -34.23975    0.00252                          mtd10
+   75   1.878   -34.23975    0.00252    0.00503   30    2     mtd7
+   76   1.878   -34.23975    0.00251                          mtd10
+   77   1.881   -34.23974    0.00250    0.00250   31    1     mtd7
+   78   1.881   -34.23974    0.00250    0.00250   32    1     mtd9
+   79   1.889   -34.23973    0.00247    0.00247   33    1     mtd11
+   80   1.906   -34.23970    0.00240    0.00240   34    1     mtd10
+   81   1.910   -34.23970    0.00238    0.00238   35    1     mtd11
+   82   1.924   -34.23968    0.00233    0.00466   36    2     mtd4
+   83   1.924   -34.23968    0.00233                          gc
+   84   1.927   -34.23967    0.00232    0.00926   37    4     mtd10
+   85   1.927   -34.23967    0.00232                          mtd12
+   86   1.927   -34.23967    0.00231                          mtd11
+   87   1.928   -34.23967    0.00231                          mtd1
+   88   1.947   -34.23964    0.00224    0.00224   38    1     md6
+   89   1.968   -34.23961    0.00216    0.00646   39    3     mtd5
+   90   1.971   -34.23960    0.00215                          mtd2
+   91   1.971   -34.23960    0.00215                          mtd11
+   92   1.978   -34.23959    0.00213    0.00425   40    2     md6
+   93   1.978   -34.23959    0.00212                          mtd12
+   94   1.987   -34.23958    0.00209    0.00419   41    2     mtd12
+   95   1.987   -34.23958    0.00209                          mtd5
+   96   2.024   -34.23952    0.00197    0.00787   42    4     gc
+   97   2.024   -34.23952    0.00197                          md6
+   98   2.024   -34.23952    0.00197                          mtd9
+   99   2.024   -34.23952    0.00197                          mtd11
+  100   2.077   -34.23943    0.00180    0.00539   43    3     mtd9
+  101   2.078   -34.23943    0.00180                          mtd12
+  102   2.078   -34.23943    0.00179                          mtd11
+  103   2.091   -34.23941    0.00176    0.00350   44    2     mtd2
+  104   2.094   -34.23940    0.00175                          mtd4
+  105   2.092   -34.23941    0.00175    0.00351   45    2     mtd11
+  106   2.093   -34.23941    0.00175                          mtd10
+  107   2.103   -34.23939    0.00172    0.00172   46    1     gc
+  108   2.125   -34.23936    0.00166    0.00166   47    1     mtd3
+  109   2.140   -34.23933    0.00162    0.00162   48    1     mtd12
+  110   2.144   -34.23932    0.00161    0.00161   49    1     mtd9
+  111   2.150   -34.23932    0.00159    0.00159   50    1     mtd3
+  112   2.166   -34.23929    0.00155    0.00155   51    1     mtd2
+  113   2.169   -34.23928    0.00154    0.00154   52    1     mtd5
+  114   2.172   -34.23928    0.00153    0.00444   53    3     mtd6
+  115   2.172   -34.23928    0.00153                          mtd1
+  116   2.235   -34.23918    0.00138                          mtd1
+  117   2.173   -34.23928    0.00153    0.00611   54    4     mtd2
+  118   2.173   -34.23928    0.00153                          mtd6
+  119   2.174   -34.23928    0.00153                          mtd5
+  120   2.174   -34.23928    0.00153                          mtd1
+  121   2.185   -34.23926    0.00150    0.00150   55    1     mtd10
+  122   2.197   -34.23924    0.00147    0.00441   56    3     mtd10
+  123   2.197   -34.23924    0.00147                          mtd3
+  124   2.197   -34.23924    0.00147                          mtd3
+  125   2.205   -34.23923    0.00145    0.00580   57    4     mtd5
+  126   2.205   -34.23923    0.00145                          mtd12
+  127   2.205   -34.23923    0.00145                          mtd9
+  128   2.205   -34.23923    0.00145                          mtd5
+  129   2.210   -34.23922    0.00144    0.00144   58    1     mtd11
+  130   2.215   -34.23921    0.00142    0.00569   59    4     mtd11
+  131   2.216   -34.23921    0.00142                          mtd2
+  132   2.217   -34.23921    0.00142                          md2
+  133   2.217   -34.23921    0.00142                          mtd10
+  134   2.217   -34.23921    0.00142    0.00705   60    5     mtd6
+  135   2.218   -34.23921    0.00142                          mtd5
+  136   2.220   -34.23920    0.00141                          mtd9
+  137   2.221   -34.23920    0.00141                          mtd4
+  138   2.229   -34.23919    0.00139                          mtd1
+  139   2.225   -34.23920    0.00140    0.00140   61    1     mtd4
+  140   2.226   -34.23920    0.00140    0.00140   62    1     mtd11
+  141   2.226   -34.23919    0.00140    0.00140   63    1     mtd6
+  142   2.226   -34.23919    0.00140    0.00140   64    1     mtd5
+  143   2.227   -34.23919    0.00140    0.00140   65    1     mtd3
+  144   2.229   -34.23919    0.00139    0.00139   66    1     mtd9
+  145   2.230   -34.23919    0.00139    0.00139   67    1     mtd9
+  146   2.233   -34.23918    0.00138    0.00276   68    2     mtd7
+  147   2.235   -34.23918    0.00138                          mtd11
+  148   2.257   -34.23915    0.00133    0.00531   69    4     mtd6
+  149   2.257   -34.23915    0.00133                          mtd11
+  150   2.257   -34.23914    0.00133                          mtd10
+  151   2.258   -34.23914    0.00133                          mtd11
+  152   2.266   -34.23913    0.00131    0.00392   70    3     mtd7
+  153   2.266   -34.23913    0.00131                          mtd1
+  154   2.267   -34.23913    0.00131                          mtd1
+  155   2.267   -34.23913    0.00131    0.00522   71    4     mtd3
+  156   2.267   -34.23913    0.00131                          mtd5
+  157   2.267   -34.23913    0.00131                          mtd9
+  158   2.267   -34.23913    0.00131                          mtd7
+  159   2.278   -34.23911    0.00128    0.00512   72    4     mtd7
+  160   2.279   -34.23911    0.00128                          md2
+  161   2.279   -34.23911    0.00128                          mtd11
+  162   2.279   -34.23911    0.00128                          mtd4
+  163   2.304   -34.23907    0.00123    0.00123   73    1     mtd7
+  164   2.315   -34.23905    0.00120    0.00120   74    1     mtd2
+  165   2.357   -34.23899    0.00112    0.00112   75    1     mtd1
+  166   2.368   -34.23897    0.00110    0.00110   76    1     mtd9
+  167   2.368   -34.23897    0.00110    0.00110   77    1     mtd3
+  168   2.369   -34.23897    0.00110    0.00110   78    1     mtd9
+  169   2.370   -34.23896    0.00110    0.00110   79    1     mtd9
+  170   2.372   -34.23896    0.00109    0.00109   80    1     mtd1
+  171   2.424   -34.23888    0.00100    0.00290   81    3     mtd9
+  172   2.426   -34.23888    0.00100                          mtd7
+  173   2.489   -34.23877    0.00090                          mtd1
+  174   2.452   -34.23883    0.00096    0.00475   82    5     mtd9
+  175   2.452   -34.23883    0.00096                          mtd4
+  176   2.452   -34.23883    0.00096                          mtd10
+  177   2.455   -34.23883    0.00095                          mtd8
+  178   2.464   -34.23881    0.00094                          mtd11
+  179   2.464   -34.23882    0.00094    0.00094   83    1     gc
+  180   2.491   -34.23877    0.00089    0.00089   84    1     mtd9
+  181   2.606   -34.23859    0.00074    0.00295   85    4     mtd9
+  182   2.606   -34.23859    0.00074                          mtd7
+  183   2.606   -34.23859    0.00074                          mtd4
+  184   2.606   -34.23859    0.00074                          mtd5
+  185   2.633   -34.23855    0.00070    0.00141   86    2     mtd7
+  186   2.635   -34.23854    0.00070                          mtd10
+  187   2.668   -34.23849    0.00066    0.00066   87    1     gc
+  188   2.676   -34.23848    0.00066    0.00066   88    1     mtd6
+  189   2.677   -34.23848    0.00065    0.00260   89    4     mtd2
+  190   2.680   -34.23847    0.00065                          mtd4
+  191   2.684   -34.23847    0.00065                          mtd3
+  192   2.684   -34.23846    0.00065                          mtd11
+  193   2.727   -34.23840    0.00060    0.00060   90    1     mtd3
+  194   2.744   -34.23837    0.00058    0.00058   91    1     mtd7
+  195   2.825   -34.23824    0.00051    0.00102   92    2     mtd6
+  196   2.825   -34.23824    0.00051                          mtd2
+  197   3.059   -34.23787    0.00034    0.00103   93    3     mtd11
+  198   3.060   -34.23787    0.00034                          mtd4
+  199   3.060   -34.23787    0.00034                          mtd1
+  200   3.065   -34.23786    0.00034    0.00034   94    1     mtd7
+  201   3.074   -34.23784    0.00033    0.00033   95    1     mtd5
+  202   3.105   -34.23779    0.00032    0.00032   96    1     mtd3
+  203   3.471   -34.23721    0.00017    0.00017   97    1     mtd8
+  204   3.472   -34.23721    0.00017    0.00017   98    1     mtd7
+  205   3.484   -34.23719    0.00017    0.00050   99    3     mtd8
+  206   3.484   -34.23719    0.00017                          gc
+  207   3.485   -34.23719    0.00017                          mtd10
+  208   3.606   -34.23699    0.00014    0.00041  100    3     mtd1
+  209   3.608   -34.23699    0.00014                          mtd5
+  210   3.608   -34.23699    0.00014                          mtd7
+  211   3.619   -34.23697    0.00013    0.00013  101    1     mtd11
+  212   3.741   -34.23678    0.00011    0.00011  102    1     mtd7
+  213   3.742   -34.23678    0.00011    0.00011  103    1     gc
+  214   3.742   -34.23678    0.00011    0.00011  104    1     gc
+  215   3.905   -34.23652    0.00008    0.00016  105    2     mtd11
+  216   3.905   -34.23652    0.00008                          mtd6
+  217   3.997   -34.23637    0.00007    0.00007  106    1     gc
+  218   4.019   -34.23634    0.00007    0.00014  107    2     mtd5
+  219   4.019   -34.23634    0.00007                          mtd6
+  220   4.077   -34.23624    0.00006    0.00012  108    2     gc
+  221   4.078   -34.23624    0.00006                          mtd10
+  222   4.352   -34.23581    0.00004    0.00008  109    2     mtd12
+  223   4.352   -34.23581    0.00004                          mtd9
+  224   4.676   -34.23529    0.00002    0.00002  110    1     mtd6
+T /K                                  :   298.15
+E lowest                              :   -34.24274
+ensemble average energy (kcal)        :    0.996
+ensemble entropy (J/mol K, cal/mol K) :   37.396    8.938
+ensemble free energy (kcal/mol)       :   -2.665
+population of lowest in %             :    5.971
+ number of unique conformers for further calc          110
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 4m :49s
+      multilevel OPT wall time :         0h :18m :20s
+                  MD wall time :         0h : 1m :11s
+                  GC wall time :         0h : 1m : 8s
+--------------------
+Overall wall time  : 0h :26m :30s
+ 
+ CREST terminated normally.

Structures/AG/out/AZL.out

@@ -0,0 +1,735 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          29
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.309428      0.0000      0.0000     1    0    0
+   3  O     2.551513    120.0297      0.0000     1    2    0
+   4  H     1.828748    121.1238   -359.7787     3    1    2
+   5  C     2.837248    119.9355   -180.4944     1    3    2
+   6  C     2.896347    110.8834   -299.0498     5    1    3
+   7  C     2.897590    110.9197   -179.9469     6    5    1
+   8  C     2.897790    111.1611   -179.7290     7    6    5
+   9  C     2.897944    110.9113   -180.0604     8    7    6
+  10  C     2.898392    111.1585   -179.7428     9    8    7
+  11  C     2.901418    110.9093   -180.0407    10    9    8
+  12  C     2.861751    114.8687   -179.8707    11   10    9
+  13  O     2.306251    118.6062   -179.9951    12   11   10
+  14  O     2.558452    122.6114   -179.9777    12   11   13
+  15  H     1.824206    123.4292   -359.9957    14   12   11
+  16  H     2.101182    107.9536   -238.5124    11   12   10
+  17  H     2.101188    107.9216   -242.9612    11   12   16
+  18  H     2.102135    109.3430   -120.1828    10   11    9
+  19  H     2.102143    109.3232   -119.7248    10   11   18
+  20  H     2.102346    109.2805   -239.3827     9   10    8
+  21  H     2.102352    109.1997   -241.1610     9   10   20
+  22  H     2.102279    109.2955   -120.6039     8    9    7
+  23  H     2.102280    109.2723   -118.9125     8    9   22
+  24  H     2.102324    109.2657   -239.3795     7    8    6
+  25  H     2.102352    109.1766   -241.1721     7    8   24
+  26  H     2.102523    109.1819   -120.7025     6    7    5
+  27  H     2.102686    109.3150   -118.8823     6    7   26
+  28  H     2.100228    109.8887   -239.8594     5    6    1
+  29  H     2.102772    109.2471   -241.0538     5    6   28
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.994
+ t(MTD) / ps    :    11.0
+ Σ(t(MTD)) / ps :   132.0 (+    22.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (11.0 ps) on a single thread: 5 min 11 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 10 min 22 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1450
+     Vbias exponent(α)  :    0.80
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0290
+     Vbias exponent(α)  :    0.10
+*Meta-MD 6 finished*
+*Meta-MD 5 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 1526 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73413
+ 1328 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 1329 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 60 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 1329 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 413 structures remain within     9.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+*Meta-MD 12 finished*
+     Vbias prefactor(k) :  0.0435
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :    11.0
+*Meta-MD 2 finished*
+*Meta-MD 4 finished*
+     dt /fs             :     5.0
+*Meta-MD 1 finished*
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0435
+*Meta-MD 6 finished*
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0218
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :    11.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0870
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 1308 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73623
+ 856 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 857 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 41 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 857 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 291 structures remain within     9.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 89 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     5.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 3 finished*
+*MD 4 finished*
+*MD 8 finished*
+*MD 7 finished*
+*MD 6 finished*
+*MD 5 finished*
+*MD 2 finished*
+*MD 1 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 521 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 101 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    29
+number of points on xyz files  :   101
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 550
+ reading xyz file ...
+ # in E window                101
+ generating pairs ...        5150
+  99.0 % done
+ generated pairs           :        2667
+ number of clash discarded :        2383
+ average rmsd w.r.t input  : 4.11724
+ sd of ensemble            : 0.83446
+ number of new structures      :        1032
+ removed identical structures  :          68
+ writing          550  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 550 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73645
+ 368 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 368 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 143 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -43.73647
+ 138 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    29
+ number of points on xyz files  :   143
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   143
+ reference state Etot :  -43.7364671792000
+ number of doubles removed by rot/RMSD         :           5
+ total number unique points considered further :         138
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -43.73647    0.27769    0.55537    1    2     md1
+    2   0.000   -43.73647    0.27767                          mtd4
+    3   0.786   -43.73521    0.07374    0.14745    2    2     md3
+    4   0.787   -43.73521    0.07371                          gc
+    5   1.538   -43.73402    0.02076    0.02076    3    1     gc
+    6   1.635   -43.73386    0.01762    0.03524    4    2     md5
+    7   1.635   -43.73386    0.01762                          gc
+    8   1.680   -43.73379    0.01633    0.03267    5    2     gc
+    9   1.680   -43.73379    0.01633                          md7
+   10   1.773   -43.73364    0.01397    0.02790    6    2     md8
+   11   1.774   -43.73364    0.01393                          gc
+   12   1.777   -43.73363    0.01386    0.02772    7    2     mtd10
+   13   1.777   -43.73363    0.01386                          mtd12
+   14   1.892   -43.73345    0.01143    0.01143    8    1     md2
+   15   1.928   -43.73340    0.01076    0.01076    9    1     md8
+   16   2.083   -43.73315    0.00828    0.00828   10    1     mtd12
+   17   2.204   -43.73295    0.00675    0.00675   11    1     mtd7
+   18   2.258   -43.73287    0.00616    0.01232   12    2     mtd4
+   19   2.258   -43.73287    0.00616                          mtd3
+   20   2.309   -43.73279    0.00565    0.01131   13    2     mtd10
+   21   2.309   -43.73279    0.00565                          gc
+   22   2.380   -43.73267    0.00502    0.01004   14    2     mtd11
+   23   2.380   -43.73267    0.00502                          mtd5
+   24   2.381   -43.73267    0.00501    0.00501   15    1     gc
+   25   2.383   -43.73267    0.00499    0.00997   16    2     mtd7
+   26   2.384   -43.73267    0.00499                          mtd7
+   27   2.464   -43.73254    0.00435    0.00871   17    2     gc
+   28   2.464   -43.73254    0.00435                          mtd5
+   29   2.513   -43.73246    0.00401    0.00401   18    1     gc
+   30   2.645   -43.73225    0.00321    0.00321   19    1     mtd10
+   31   2.745   -43.73209    0.00271    0.00271   20    1     gc
+   32   2.863   -43.73190    0.00222    0.00222   21    1     mtd8
+   33   2.904   -43.73184    0.00207    0.00415   22    2     gc
+   34   2.904   -43.73184    0.00207                          mtd11
+   35   3.060   -43.73159    0.00159    0.00159   23    1     gc
+   36   3.081   -43.73156    0.00154    0.00154   24    1     gc
+   37   3.110   -43.73151    0.00146    0.00293   25    2     mtd2
+   38   3.110   -43.73151    0.00146                          mtd10
+   39   3.130   -43.73148    0.00142    0.00283   26    2     mtd10
+   40   3.131   -43.73148    0.00142                          mtd4
+   41   3.160   -43.73143    0.00135    0.00269   27    2     gc
+   42   3.161   -43.73143    0.00134                          mtd10
+   43   3.168   -43.73142    0.00133    0.00133   28    1     gc
+   44   3.220   -43.73134    0.00122    0.00122   29    1     md3
+   45   3.251   -43.73129    0.00116    0.00231   30    2     mtd11
+   46   3.252   -43.73129    0.00115                          gc
+   47   3.260   -43.73127    0.00114    0.00114   31    1     md4
+   48   3.328   -43.73116    0.00101    0.00203   32    2     mtd7
+   49   3.328   -43.73116    0.00101                          gc
+   50   3.333   -43.73116    0.00101    0.00201   33    2     md8
+   51   3.333   -43.73115    0.00101                          mtd7
+   52   3.347   -43.73113    0.00098    0.00197   34    2     mtd14
+   53   3.347   -43.73113    0.00098                          gc
+   54   3.365   -43.73111    0.00095    0.00095   35    1     mtd14
+   55   3.369   -43.73110    0.00095    0.00189   36    2     mtd4
+   56   3.369   -43.73110    0.00095                          md7
+   57   3.418   -43.73102    0.00087    0.00087   37    1     gc
+   58   3.440   -43.73098    0.00084    0.00084   38    1     mtd6
+   59   3.512   -43.73087    0.00074    0.00149   39    2     gc
+   60   3.513   -43.73087    0.00074                          mtd11
+   61   3.593   -43.73074    0.00065    0.00065   40    1     gc
+   62   3.622   -43.73070    0.00062    0.00124   41    2     gc
+   63   3.622   -43.73070    0.00062                          md8
+   64   3.764   -43.73047    0.00049    0.00097   42    2     mtd7
+   65   3.764   -43.73047    0.00049                          mtd11
+   66   3.765   -43.73047    0.00049    0.00049   43    1     gc
+   67   3.770   -43.73046    0.00048    0.00048   44    1     mtd13
+   68   3.792   -43.73043    0.00046    0.00093   45    2     mtd14
+   69   3.792   -43.73042    0.00046                          mtd1
+   70   3.852   -43.73033    0.00042    0.00042   46    1     mtd5
+   71   3.869   -43.73030    0.00041    0.00082   47    2     gc
+   72   3.869   -43.73030    0.00041                          mtd4
+   73   3.880   -43.73028    0.00040    0.00040   48    1     gc
+   74   3.919   -43.73022    0.00037    0.00037   49    1     md6
+   75   3.965   -43.73015    0.00035    0.00035   50    1     gc
+   76   4.003   -43.73009    0.00032    0.00032   51    1     mtd7
+   77   4.064   -43.72999    0.00029    0.00059   52    2     mtd12
+   78   4.064   -43.72999    0.00029                          gc
+   79   4.251   -43.72969    0.00021    0.00021   53    1     gc
+   80   4.360   -43.72952    0.00018    0.00036   54    2     mtd3
+   81   4.363   -43.72952    0.00018                          mtd7
+   82   4.397   -43.72946    0.00017    0.00017   55    1     gc
+   83   4.458   -43.72936    0.00015    0.00015   56    1     mtd2
+   84   4.464   -43.72935    0.00015    0.00030   57    2     gc
+   85   4.465   -43.72935    0.00015                          md6
+   86   4.469   -43.72935    0.00015    0.00030   58    2     mtd2
+   87   4.470   -43.72934    0.00015                          gc
+   88   4.509   -43.72928    0.00014    0.00014   59    1     gc
+   89   4.562   -43.72920    0.00013    0.00025   60    2     gc
+   90   4.562   -43.72920    0.00013                          md4
+   91   4.597   -43.72914    0.00012    0.00024   61    2     gc
+   92   4.597   -43.72914    0.00012                          mtd8
+   93   4.691   -43.72899    0.00010    0.00020   62    2     md3
+   94   4.692   -43.72899    0.00010                          gc
+   95   4.693   -43.72899    0.00010    0.00010   63    1     mtd13
+   96   4.714   -43.72895    0.00010    0.00020   64    2     mtd13
+   97   4.715   -43.72895    0.00010                          gc
+   98   4.752   -43.72889    0.00009    0.00009   65    1     md5
+   99   4.773   -43.72886    0.00009    0.00018   66    2     gc
+  100   4.773   -43.72886    0.00009                          mtd10
+  101   4.774   -43.72886    0.00009    0.00009   67    1     md3
+  102   4.789   -43.72883    0.00009    0.00009   68    1     mtd5
+  103   4.817   -43.72879    0.00008    0.00016   69    2     md6
+  104   4.821   -43.72878    0.00008                          gc
+  105   4.878   -43.72869    0.00007    0.00007   70    1     mtd5
+  106   4.938   -43.72860    0.00007    0.00007   71    1     gc
+  107   4.969   -43.72855    0.00006    0.00013   72    2     gc
+  108   4.970   -43.72855    0.00006                          md4
+  109   4.971   -43.72855    0.00006    0.00006   73    1     gc
+  110   5.046   -43.72843    0.00006    0.00011   74    2     mtd5
+  111   5.048   -43.72842    0.00006                          gc
+  112   5.086   -43.72836    0.00005    0.00010   75    2     mtd5
+  113   5.087   -43.72836    0.00005                          mtd5
+  114   5.172   -43.72823    0.00005    0.00005   76    1     mtd6
+  115   5.281   -43.72805    0.00004    0.00008   77    2     mtd10
+  116   5.282   -43.72805    0.00004                          gc
+  117   5.354   -43.72793    0.00003    0.00003   78    1     mtd13
+  118   5.424   -43.72782    0.00003    0.00006   79    2     mtd4
+  119   5.425   -43.72782    0.00003                          mtd14
+  120   5.451   -43.72778    0.00003    0.00006   80    2     md3
+  121   5.451   -43.72778    0.00003                          mtd8
+  122   5.452   -43.72778    0.00003    0.00003   81    1     mtd3
+  123   5.511   -43.72769    0.00003    0.00003   82    1     gc
+  124   5.524   -43.72766    0.00003    0.00003   83    1     gc
+  125   5.583   -43.72757    0.00002    0.00002   84    1     gc
+  126   5.606   -43.72753    0.00002    0.00002   85    1     mtd7
+  127   5.607   -43.72753    0.00002    0.00004   86    2     mtd9
+  128   5.607   -43.72753    0.00002                          gc
+  129   5.612   -43.72752    0.00002    0.00002   87    1     mtd4
+  130   5.738   -43.72732    0.00002    0.00002   88    1     gc
+  131   5.773   -43.72727    0.00002    0.00003   89    2     mtd11
+  132   5.773   -43.72727    0.00002                          gc
+  133   5.786   -43.72725    0.00002    0.00003   90    2     mtd12
+  134   5.787   -43.72724    0.00002                          mtd11
+  135   5.821   -43.72719    0.00002    0.00002   91    1     gc
+  136   5.832   -43.72717    0.00001    0.00001   92    1     gc
+  137   5.850   -43.72714    0.00001    0.00001   93    1     mtd13
+  138   5.892   -43.72708    0.00001    0.00001   94    1     gc
+T /K                                  :   298.15
+E lowest                              :   -43.73647
+ensemble average energy (kcal)        :    0.760
+ensemble entropy (J/mol K, cal/mol K) :   21.314    5.094
+ensemble free energy (kcal/mol)       :   -1.519
+population of lowest in %             :   55.537
+ number of unique conformers for further calc           94
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 6m : 5s
+      multilevel OPT wall time :         0h :23m :32s
+                  MD wall time :         0h : 3m :19s
+                  GC wall time :         0h : 3m :38s
+--------------------
+Overall wall time  : 0h :37m :15s
+ 
+ CREST terminated normally.
+

Structures/AG/out/DEG.out

@@ -0,0 +1,950 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          17
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.649031      0.0000      0.0000     1    0    0
+   3  H     1.876168    106.6624      0.0000     2    1    0
+   4  C     2.883104    110.4403    -76.8731     1    2    3
+   5  O     2.667343    108.9588   -178.7091     4    1    2
+   6  C     2.667097    109.3746   -180.5290     5    4    1
+   7  C     2.883125    108.9581   -179.5616     6    5    4
+   8  O     2.648878    110.4414   -181.2650     7    6    5
+   9  H     1.876227    106.6660   -282.7602     8    7    6
+  10  H     2.099159    108.4551   -240.0507     7    8    6
+  11  H     2.105112    110.3494   -242.7257     7    8   10
+  12  H     2.105536    108.0194   -239.7307     6    7    5
+  13  H     2.105723    107.8544   -240.5601     6    7   12
+  14  H     2.105475    110.6493   -241.3706     4    5    1
+  15  H     2.105653    110.7592   -237.1119     4    5   14
+  16  H     2.099150    109.4557   -240.6707     1    4    2
+  17  H     2.105003    110.7565   -241.8702     1    4   16
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.997
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 53 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 1 min 46 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0850
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+*Meta-MD 1 finished*
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+*Meta-MD 6 finished*
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0170
+     Vbias exponent(α)  :    0.10
+*Meta-MD 14 finished*
+*Meta-MD 5 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83697
+ 640 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 641 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 273 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0128
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+*Meta-MD 12 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 3 finished*
+*Meta-MD 5 finished*
+*Meta-MD 1 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83733
+ 545 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 546 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 215 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 365 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 2 finished*
+*MD 1 finished*
+*MD 6 finished*
+*MD 8 finished*
+*MD 3 finished*
+*MD 7 finished*
+*MD 5 finished*
+*MD 4 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 557 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 379 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    17
+number of points on xyz files  :   379
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                379
+ generating pairs ...       72009
+  13.5 % done
+  31.9 % done
+  67.3 % done
+ generated pairs           :       40218
+ number of clash discarded :       31413
+ average rmsd w.r.t input  : 2.65883
+ sd of ensemble            : 0.54962
+ number of new structures      :          42
+ removed identical structures  :         458
+ writing           42  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 42 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83769
+ 12 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 12 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 382 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -25.83772
+ 376 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    17
+ number of points on xyz files  :   382
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   382
+ reference state Etot :  -25.8377183114000
+ number of doubles removed by rot/RMSD         :           6
+ total number unique points considered further :         376
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -25.83772    0.03387    0.06773    1    2     mtd6
+    2   0.000   -25.83772    0.03386                          mtd8
+    3   0.125   -25.83752    0.02745    0.10980    2    4     mtd7
+    4   0.125   -25.83752    0.02745                          mtd2
+    5   0.125   -25.83752    0.02745                          mtd11
+    6   0.125   -25.83752    0.02745                          mtd4
+    7   0.155   -25.83747    0.02607    0.10427    3    4     mtd7
+    8   0.155   -25.83747    0.02607                          mtd14
+    9   0.155   -25.83747    0.02606                          md8
+   10   0.155   -25.83747    0.02606                          mtd1
+   11   0.237   -25.83734    0.02270    0.06807    4    3     mtd10
+   12   0.238   -25.83734    0.02269                          mtd6
+   13   0.238   -25.83734    0.02268                          mtd10
+   14   0.238   -25.83734    0.02268    0.02268    5    1     mtd3
+   15   0.378   -25.83712    0.01790    0.03580    6    2     mtd5
+   16   0.378   -25.83712    0.01790                          md8
+   17   0.405   -25.83707    0.01710    0.03421    7    2     mtd7
+   18   0.405   -25.83707    0.01710                          mtd5
+   19   0.460   -25.83698    0.01558    0.03117    8    2     md3
+   20   0.460   -25.83698    0.01558                          mtd2
+   21   0.510   -25.83691    0.01434    0.04298    9    3     mtd1
+   22   0.510   -25.83691    0.01433                          md3
+   23   0.511   -25.83690    0.01431                          mtd7
+   24   0.510   -25.83691    0.01433    0.01433   10    1     mtd10
+   25   0.589   -25.83678    0.01254    0.02508   11    2     mtd5
+   26   0.589   -25.83678    0.01254                          mtd5
+   27   0.742   -25.83654    0.00970    0.03878   12    4     md6
+   28   0.742   -25.83654    0.00970                          mtd14
+   29   0.742   -25.83654    0.00970                          mtd14
+   30   0.742   -25.83654    0.00969                          mtd10
+   31   0.859   -25.83635    0.00795    0.01590   13    2     mtd11
+   32   0.859   -25.83635    0.00795                          mtd2
+   33   0.860   -25.83635    0.00795    0.00795   14    1     mtd9
+   34   0.860   -25.83635    0.00794    0.00794   15    1     md2
+   35   0.863   -25.83634    0.00791    0.00791   16    1     mtd11
+   36   0.863   -25.83634    0.00791    0.01580   17    2     mtd11
+   37   0.863   -25.83634    0.00790                          mtd1
+   38   0.863   -25.83634    0.00790    0.00790   18    1     mtd2
+   39   0.938   -25.83622    0.00696    0.02083   19    3     mtd12
+   40   0.939   -25.83622    0.00696                          mtd4
+   41   0.942   -25.83622    0.00691                          mtd11
+   42   1.098   -25.83597    0.00531    0.01063   20    2     mtd8
+   43   1.099   -25.83597    0.00531                          mtd1
+   44   1.099   -25.83597    0.00531    0.00531   21    1     mtd5
+   45   1.181   -25.83584    0.00462    0.00924   22    2     mtd12
+   46   1.181   -25.83584    0.00462                          mtd6
+   47   1.183   -25.83583    0.00461    0.00461   23    1     mtd5
+   48   1.261   -25.83571    0.00404    0.01213   24    3     mtd12
+   49   1.261   -25.83571    0.00404                          mtd9
+   50   1.261   -25.83571    0.00404                          mtd9
+   51   1.261   -25.83571    0.00404    0.01614   25    4     mtd3
+   52   1.261   -25.83571    0.00404                          mtd11
+   53   1.261   -25.83571    0.00404                          mtd11
+   54   1.263   -25.83571    0.00402                          mtd8
+   55   1.262   -25.83571    0.00404    0.00404   26    1     mtd1
+   56   1.263   -25.83571    0.00402    0.01207   27    3     mtd13
+   57   1.263   -25.83571    0.00402                          mtd12
+   58   1.263   -25.83570    0.00402                          md8
+   59   1.274   -25.83569    0.00395    0.00790   28    2     mtd2
+   60   1.275   -25.83569    0.00395                          mtd2
+   61   1.275   -25.83569    0.00395    0.00395   29    1     mtd5
+   62   1.275   -25.83569    0.00395    0.00395   30    1     mtd14
+   63   1.291   -25.83566    0.00384    0.01153   31    3     mtd14
+   64   1.291   -25.83566    0.00384                          mtd11
+   65   1.291   -25.83566    0.00384                          mtd5
+   66   1.291   -25.83566    0.00384    0.00384   32    1     mtd8
+   67   1.319   -25.83562    0.00366    0.01463   33    4     mtd11
+   68   1.319   -25.83562    0.00366                          md6
+   69   1.320   -25.83561    0.00365                          mtd7
+   70   1.321   -25.83561    0.00365                          mtd5
+   71   1.361   -25.83555    0.00341    0.00341   34    1     mtd10
+   72   1.362   -25.83555    0.00341    0.00341   35    1     mtd7
+   73   1.420   -25.83546    0.00309    0.00618   36    2     mtd7
+   74   1.420   -25.83545    0.00309                          mtd8
+   75   1.421   -25.83545    0.00309    0.00309   37    1     mtd4
+   76   1.448   -25.83541    0.00295    0.01178   38    4     mtd5
+   77   1.448   -25.83541    0.00295                          md4
+   78   1.448   -25.83541    0.00295                          mtd11
+   79   1.449   -25.83541    0.00294                          mtd6
+   80   1.507   -25.83532    0.00267    0.00800   39    3     mtd7
+   81   1.507   -25.83532    0.00267                          mtd10
+   82   1.507   -25.83532    0.00267                          mtd4
+   83   1.558   -25.83523    0.00245    0.00489   40    2     mtd2
+   84   1.558   -25.83523    0.00245                          mtd4
+   85   1.560   -25.83523    0.00244    0.00244   41    1     mtd14
+   86   1.577   -25.83520    0.00237    0.00711   42    3     mtd8
+   87   1.577   -25.83520    0.00237                          mtd7
+   88   1.577   -25.83520    0.00237                          md5
+   89   1.589   -25.83519    0.00232    0.00464   43    2     mtd4
+   90   1.590   -25.83519    0.00232                          mtd7
+   91   1.629   -25.83512    0.00217    0.00217   44    1     mtd2
+   92   1.629   -25.83512    0.00217    0.00217   45    1     mtd12
+   93   1.631   -25.83512    0.00216    0.00216   46    1     mtd8
+   94   1.632   -25.83512    0.00216    0.00216   47    1     mtd7
+   95   1.644   -25.83510    0.00212    0.00820   48    4     mtd8
+   96   1.644   -25.83510    0.00212                          md7
+   97   1.683   -25.83504    0.00198                          mtd14
+   98   1.684   -25.83503    0.00198                          mtd1
+   99   1.645   -25.83510    0.00211    0.00422   49    2     mtd12
+  100   1.646   -25.83510    0.00211                          mtd13
+  101   1.720   -25.83498    0.00186    0.00559   50    3     mtd9
+  102   1.720   -25.83498    0.00186                          mtd4
+  103   1.720   -25.83498    0.00186                          mtd5
+  104   1.763   -25.83491    0.00173    0.00346   51    2     mtd6
+  105   1.763   -25.83491    0.00173                          mtd5
+  106   1.763   -25.83491    0.00173    0.00173   52    1     mtd5
+  107   1.772   -25.83489    0.00171    0.00171   53    1     mtd14
+  108   1.792   -25.83486    0.00165    0.00658   54    4     mtd6
+  109   1.792   -25.83486    0.00165                          mtd3
+  110   1.792   -25.83486    0.00165                          mtd4
+  111   1.798   -25.83485    0.00163                          mtd11
+  112   1.794   -25.83486    0.00165    0.00494   55    3     mtd14
+  113   1.794   -25.83486    0.00165                          mtd4
+  114   1.794   -25.83486    0.00165                          mtd5
+  115   1.815   -25.83483    0.00159    0.00635   56    4     mtd9
+  116   1.815   -25.83483    0.00159                          md5
+  117   1.815   -25.83483    0.00159                          mtd8
+  118   1.815   -25.83483    0.00159                          mtd1
+  119   1.820   -25.83482    0.00157    0.00629   57    4     mtd10
+  120   1.820   -25.83482    0.00157                          mtd7
+  121   1.820   -25.83482    0.00157                          mtd12
+  122   1.821   -25.83482    0.00157                          mtd2
+  123   1.839   -25.83479    0.00152    0.00152   58    1     mtd11
+  124   1.839   -25.83479    0.00152    0.00152   59    1     mtd5
+  125   1.840   -25.83479    0.00152    0.00152   60    1     mtd3
+  126   1.848   -25.83477    0.00150    0.00150   61    1     mtd10
+  127   1.848   -25.83477    0.00150    0.00300   62    2     mtd14
+  128   1.848   -25.83477    0.00150                          mtd11
+  129   1.848   -25.83477    0.00150    0.00150   63    1     mtd14
+  130   1.876   -25.83473    0.00143    0.00143   64    1     mtd14
+  131   2.041   -25.83447    0.00108    0.00217   65    2     mtd10
+  132   2.042   -25.83446    0.00108                          mtd6
+  133   2.042   -25.83446    0.00108    0.00108   66    1     mtd3
+  134   2.068   -25.83442    0.00104    0.00414   67    4     md4
+  135   2.068   -25.83442    0.00104                          md8
+  136   2.069   -25.83442    0.00103                          mtd1
+  137   2.069   -25.83442    0.00103                          mtd9
+  138   2.079   -25.83441    0.00102    0.00102   68    1     md3
+  139   2.080   -25.83440    0.00102    0.00102   69    1     mtd1
+  140   2.080   -25.83440    0.00102    0.00102   70    1     mtd3
+  141   2.106   -25.83436    0.00097    0.00097   71    1     md8
+  142   2.165   -25.83427    0.00088    0.00088   72    1     mtd2
+  143   2.196   -25.83422    0.00083    0.00083   73    1     mtd4
+  144   2.199   -25.83421    0.00083    0.00083   74    1     mtd8
+  145   2.242   -25.83415    0.00077    0.00077   75    1     mtd2
+  146   2.243   -25.83414    0.00077    0.00077   76    1     mtd13
+  147   2.253   -25.83413    0.00076    0.00076   77    1     mtd11
+  148   2.255   -25.83412    0.00076    0.00226   78    3     mtd1
+  149   2.256   -25.83412    0.00076                          mtd6
+  150   2.256   -25.83412    0.00075                          mtd11
+  151   2.266   -25.83411    0.00074    0.00074   79    1     mtd11
+  152   2.267   -25.83411    0.00074    0.00074   80    1     mtd6
+  153   2.267   -25.83411    0.00074    0.00074   81    1     mtd9
+  154   2.269   -25.83410    0.00074    0.00074   82    1     mtd9
+  155   2.274   -25.83409    0.00073    0.00146   83    2     mtd6
+  156   2.274   -25.83409    0.00073                          mtd7
+  157   2.284   -25.83408    0.00072    0.00288   84    4     mtd11
+  158   2.284   -25.83408    0.00072                          mtd1
+  159   2.284   -25.83408    0.00072                          mtd5
+  160   2.284   -25.83408    0.00072                          mtd6
+  161   2.294   -25.83406    0.00071    0.00212   85    3     md2
+  162   2.294   -25.83406    0.00071                          mtd7
+  163   2.294   -25.83406    0.00071                          mtd11
+  164   2.330   -25.83401    0.00067    0.00133   86    2     mtd9
+  165   2.330   -25.83401    0.00067                          mtd9
+  166   2.330   -25.83401    0.00067    0.00314   87    5     mtd2
+  167   2.330   -25.83401    0.00067                          mtd12
+  168   2.390   -25.83391    0.00060                          mtd4
+  169   2.390   -25.83391    0.00060                          mtd2
+  170   2.391   -25.83391    0.00060                          mtd7
+  171   2.330   -25.83400    0.00067    0.00133   88    2     mtd8
+  172   2.330   -25.83400    0.00067                          md1
+  173   2.331   -25.83400    0.00066    0.00066   89    1     gc
+  174   2.346   -25.83398    0.00065    0.00194   90    3     mtd4
+  175   2.346   -25.83398    0.00065                          mtd11
+  176   2.346   -25.83398    0.00065                          mtd5
+  177   2.349   -25.83397    0.00064    0.00064   91    1     mtd9
+  178   2.395   -25.83390    0.00060    0.00179   92    3     md4
+  179   2.395   -25.83390    0.00060                          mtd11
+  180   2.395   -25.83390    0.00060                          mtd14
+  181   2.396   -25.83390    0.00060    0.00119   93    2     mtd7
+  182   2.398   -25.83390    0.00059                          mtd1
+  183   2.399   -25.83390    0.00059    0.00059   94    1     mtd12
+  184   2.401   -25.83389    0.00059    0.00059   95    1     mtd6
+  185   2.404   -25.83389    0.00059    0.00059   96    1     mtd4
+  186   2.426   -25.83385    0.00057    0.00227   97    4     mtd4
+  187   2.426   -25.83385    0.00057                          mtd7
+  188   2.426   -25.83385    0.00057                          mtd4
+  189   2.426   -25.83385    0.00057                          mtd2
+  190   2.429   -25.83385    0.00056    0.00225   98    4     mtd3
+  191   2.429   -25.83385    0.00056                          mtd14
+  192   2.429   -25.83385    0.00056                          mtd14
+  193   2.430   -25.83385    0.00056                          mtd1
+  194   2.501   -25.83373    0.00050    0.00050   99    1     mtd7
+  195   2.507   -25.83372    0.00049    0.00049  100    1     mtd10
+  196   2.520   -25.83370    0.00048    0.00097  101    2     mtd7
+  197   2.520   -25.83370    0.00048                          mtd10
+  198   2.523   -25.83370    0.00048    0.00048  102    1     mtd13
+  199   2.557   -25.83364    0.00045    0.00182  103    4     mtd5
+  200   2.557   -25.83364    0.00045                          mtd8
+  201   2.557   -25.83364    0.00045                          mtd10
+  202   2.557   -25.83364    0.00045                          md2
+  203   2.570   -25.83362    0.00044    0.00133  104    3     mtd7
+  204   2.570   -25.83362    0.00044                          mtd2
+  205   2.570   -25.83362    0.00044                          mtd8
+  206   2.586   -25.83360    0.00043    0.00043  105    1     md8
+  207   2.600   -25.83357    0.00042    0.00042  106    1     mtd5
+  208   2.634   -25.83352    0.00040    0.00040  107    1     md8
+  209   2.673   -25.83346    0.00037    0.00075  108    2     mtd2
+  210   2.674   -25.83346    0.00037                          md8
+  211   2.674   -25.83346    0.00037    0.00037  109    1     mtd13
+  212   2.691   -25.83343    0.00036    0.00036  110    1     mtd1
+  213   2.693   -25.83343    0.00036    0.00036  111    1     mtd6
+  214   2.708   -25.83340    0.00035    0.00141  112    4     mtd14
+  215   2.708   -25.83340    0.00035                          mtd4
+  216   2.708   -25.83340    0.00035                          mtd2
+  217   2.710   -25.83340    0.00035                          mtd2
+  218   2.736   -25.83336    0.00034    0.00034  113    1     mtd4
+  219   2.738   -25.83335    0.00033    0.00033  114    1     mtd3
+  220   2.739   -25.83335    0.00033    0.00033  115    1     mtd4
+  221   2.759   -25.83332    0.00032    0.00032  116    1     md3
+  222   2.764   -25.83331    0.00032    0.00032  117    1     mtd14
+  223   2.766   -25.83331    0.00032    0.00032  118    1     mtd1
+  224   2.777   -25.83329    0.00031    0.00031  119    1     mtd10
+  225   2.779   -25.83329    0.00031    0.00031  120    1     mtd5
+  226   2.794   -25.83327    0.00030    0.00091  121    3     mtd6
+  227   2.794   -25.83327    0.00030                          mtd4
+  228   2.795   -25.83326    0.00030                          mtd6
+  229   2.817   -25.83323    0.00029    0.00029  122    1     mtd4
+  230   2.827   -25.83321    0.00029    0.00029  123    1     mtd7
+  231   2.830   -25.83321    0.00029    0.00029  124    1     mtd7
+  232   2.833   -25.83320    0.00029    0.00029  125    1     mtd10
+  233   2.876   -25.83313    0.00026    0.00132  126    5     mtd12
+  234   2.877   -25.83313    0.00026                          mtd2
+  235   2.877   -25.83313    0.00026                          mtd7
+  236   2.877   -25.83313    0.00026                          mtd12
+  237   2.881   -25.83313    0.00026                          mtd7
+  238   2.878   -25.83313    0.00026    0.00079  127    3     mtd9
+  239   2.878   -25.83313    0.00026                          mtd2
+  240   2.878   -25.83313    0.00026                          mtd1
+  241   2.882   -25.83313    0.00026    0.00026  128    1     mtd1
+  242   2.888   -25.83312    0.00026    0.00026  129    1     mtd1
+  243   2.890   -25.83311    0.00026    0.00078  130    3     mtd12
+  244   2.890   -25.83311    0.00026                          mtd4
+  245   2.891   -25.83311    0.00026                          mtd9
+  246   2.890   -25.83311    0.00026    0.00026  131    1     mtd3
+  247   2.909   -25.83308    0.00025    0.00050  132    2     mtd8
+  248   2.909   -25.83308    0.00025                          mtd12
+  249   2.981   -25.83297    0.00022    0.00067  133    3     mtd6
+  250   2.981   -25.83297    0.00022                          mtd12
+  251   2.982   -25.83297    0.00022                          mtd4
+  252   3.027   -25.83289    0.00021    0.00021  134    1     mtd11
+  253   3.030   -25.83289    0.00020    0.00020  135    1     mtd7
+  254   3.031   -25.83289    0.00020    0.00020  136    1     mtd10
+  255   3.067   -25.83283    0.00019    0.00038  137    2     mtd4
+  256   3.067   -25.83283    0.00019                          mtd12
+  257   3.080   -25.83281    0.00019    0.00038  138    2     md3
+  258   3.080   -25.83281    0.00019                          md5
+  259   3.113   -25.83276    0.00018    0.00018  139    1     mtd11
+  260   3.113   -25.83276    0.00018    0.00018  140    1     mtd11
+  261   3.114   -25.83276    0.00018    0.00018  141    1     mtd10
+  262   3.135   -25.83272    0.00017    0.00051  142    3     mtd7
+  263   3.136   -25.83272    0.00017                          mtd2
+  264   3.138   -25.83272    0.00017                          mtd1
+  265   3.136   -25.83272    0.00017    0.00017  143    1     mtd10
+  266   3.145   -25.83271    0.00017    0.00076  144    5     mtd7
+  267   3.145   -25.83271    0.00017                          mtd11
+  268   3.186   -25.83264    0.00016                          mtd7
+  269   3.279   -25.83249    0.00013                          md5
+  270   3.280   -25.83249    0.00013                          mtd7
+  271   3.179   -25.83265    0.00016    0.00016  145    1     mtd4
+  272   3.184   -25.83264    0.00016    0.00032  146    2     mtd7
+  273   3.184   -25.83264    0.00016                          mtd14
+  274   3.232   -25.83257    0.00015    0.00015  147    1     mtd9
+  275   3.232   -25.83257    0.00015    0.00029  148    2     mtd11
+  276   3.233   -25.83257    0.00015                          mtd14
+  277   3.238   -25.83256    0.00014    0.00014  149    1     mtd11
+  278   3.265   -25.83252    0.00014    0.00028  150    2     mtd7
+  279   3.265   -25.83252    0.00014                          md8
+  280   3.274   -25.83250    0.00014    0.00014  151    1     mtd10
+  281   3.282   -25.83249    0.00013    0.00013  152    1     mtd10
+  282   3.312   -25.83244    0.00013    0.00036  153    3     mtd4
+  283   3.355   -25.83237    0.00012                          mtd9
+  284   3.363   -25.83236    0.00012                          mtd4
+  285   3.314   -25.83244    0.00013    0.00037  154    3     mtd8
+  286   3.322   -25.83242    0.00012                          mtd8
+  287   3.355   -25.83237    0.00012                          mtd2
+  288   3.330   -25.83241    0.00012    0.00080  155    7     mtd1
+  289   3.330   -25.83241    0.00012                          mtd8
+  290   3.331   -25.83241    0.00012                          mtd4
+  291   3.417   -25.83227    0.00011                          mtd5
+  292   3.417   -25.83227    0.00011                          mtd7
+  293   3.417   -25.83227    0.00011                          mtd8
+  294   3.418   -25.83227    0.00011                          mtd14
+  295   3.358   -25.83237    0.00012    0.00012  156    1     mtd6
+  296   3.386   -25.83232    0.00011    0.00011  157    1     mtd13
+  297   3.413   -25.83228    0.00011    0.00011  158    1     mtd14
+  298   3.437   -25.83224    0.00010    0.00010  159    1     mtd6
+  299   3.466   -25.83219    0.00010    0.00010  160    1     mtd5
+  300   3.475   -25.83218    0.00010    0.00010  161    1     mtd13
+  301   3.511   -25.83212    0.00009    0.00009  162    1     mtd11
+  302   3.547   -25.83207    0.00009    0.00009  163    1     gc
+  303   3.548   -25.83206    0.00009    0.00009  164    1     gc
+  304   3.555   -25.83205    0.00008    0.00008  165    1     mtd1
+  305   3.557   -25.83205    0.00008    0.00008  166    1     mtd8
+  306   3.563   -25.83204    0.00008    0.00008  167    1     mtd3
+  307   3.563   -25.83204    0.00008    0.00017  168    2     mtd10
+  308   3.566   -25.83204    0.00008                          mtd9
+  309   3.566   -25.83203    0.00008    0.00008  169    1     mtd9
+  310   3.583   -25.83201    0.00008    0.00008  170    1     mtd9
+  311   3.612   -25.83196    0.00008    0.00008  171    1     mtd6
+  312   3.615   -25.83196    0.00008    0.00022  172    3     mtd6
+  313   3.616   -25.83196    0.00008                          mtd2
+  314   3.675   -25.83186    0.00007                          mtd10
+  315   3.675   -25.83186    0.00007    0.00007  173    1     mtd9
+  316   3.701   -25.83182    0.00007    0.00007  174    1     md2
+  317   3.701   -25.83182    0.00007    0.00007  175    1     mtd9
+  318   3.703   -25.83182    0.00007    0.00031  176    5     mtd6
+  319   3.703   -25.83182    0.00007                          mtd7
+  320   3.765   -25.83172    0.00006                          mtd10
+  321   3.766   -25.83172    0.00006                          mtd13
+  322   3.767   -25.83171    0.00006                          mtd7
+  323   3.727   -25.83178    0.00006    0.00006  177    1     mtd9
+  324   3.748   -25.83175    0.00006    0.00024  178    4     mtd4
+  325   3.748   -25.83175    0.00006                          mtd3
+  326   3.748   -25.83175    0.00006                          mtd3
+  327   3.748   -25.83175    0.00006                          mtd6
+  328   3.794   -25.83167    0.00006    0.00006  179    1     mtd4
+  329   3.796   -25.83167    0.00006    0.00011  180    2     md7
+  330   3.803   -25.83166    0.00006                          mtd14
+  331   3.807   -25.83165    0.00006    0.00006  181    1     mtd3
+  332   3.860   -25.83157    0.00005    0.00005  182    1     mtd7
+  333   3.860   -25.83157    0.00005    0.00005  183    1     mtd10
+  334   3.959   -25.83141    0.00004    0.00013  184    3     mtd5
+  335   3.959   -25.83141    0.00004                          mtd4
+  336   3.960   -25.83141    0.00004                          mtd3
+  337   3.971   -25.83139    0.00004    0.00008  185    2     mtd7
+  338   3.971   -25.83139    0.00004                          mtd7
+  339   4.050   -25.83126    0.00004    0.00004  186    1     mtd8
+  340   4.068   -25.83124    0.00004    0.00004  187    1     mtd10
+  341   4.078   -25.83122    0.00003    0.00003  188    1     mtd5
+  342   4.084   -25.83121    0.00003    0.00003  189    1     mtd6
+  343   4.084   -25.83121    0.00003    0.00003  190    1     mtd7
+  344   4.086   -25.83121    0.00003    0.00003  191    1     mtd12
+  345   4.096   -25.83119    0.00003    0.00007  192    2     mtd3
+  346   4.096   -25.83119    0.00003                          mtd10
+  347   4.096   -25.83119    0.00003    0.00003  193    1     mtd7
+  348   4.118   -25.83116    0.00003    0.00003  194    1     mtd10
+  349   4.120   -25.83115    0.00003    0.00003  195    1     mtd5
+  350   4.133   -25.83113    0.00003    0.00010  196    3     mtd2
+  351   4.135   -25.83113    0.00003                          mtd6
+  352   4.136   -25.83113    0.00003                          mtd5
+  353   4.314   -25.83084    0.00002    0.00002  197    1     mtd14
+  354   4.319   -25.83084    0.00002    0.00002  198    1     mtd12
+  355   4.343   -25.83080    0.00002    0.00002  199    1     mtd7
+  356   4.350   -25.83079    0.00002    0.00007  200    3     mtd9
+  357   4.351   -25.83078    0.00002                          mtd7
+  358   4.351   -25.83078    0.00002                          mtd3
+  359   4.353   -25.83078    0.00002    0.00002  201    1     mtd7
+  360   4.578   -25.83042    0.00002    0.00002  202    1     mtd4
+  361   4.678   -25.83026    0.00001    0.00001  203    1     mtd10
+  362   4.684   -25.83025    0.00001    0.00001  204    1     mtd10
+  363   4.684   -25.83025    0.00001    0.00001  205    1     mtd3
+  364   4.737   -25.83017    0.00001    0.00001  206    1     mtd4
+  365   4.742   -25.83016    0.00001    0.00001  207    1     mtd14
+  366   4.775   -25.83011    0.00001    0.00001  208    1     mtd6
+  367   4.883   -25.82994    0.00001    0.00001  209    1     mtd5
+  368   5.021   -25.82972    0.00001    0.00001  210    1     mtd14
+  369   5.099   -25.82959    0.00001    0.00001  211    1     mtd6
+  370   5.139   -25.82953    0.00001    0.00001  212    1     mtd13
+  371   5.182   -25.82946    0.00001    0.00001  213    1     mtd10
+  372   5.242   -25.82937    0.00000    0.00000  214    1     mtd3
+  373   5.250   -25.82935    0.00000    0.00000  215    1     mtd11
+  374   5.291   -25.82929    0.00000    0.00000  216    1     mtd10
+  375   5.462   -25.82901    0.00000    0.00000  217    1     mtd10
+  376   5.542   -25.82889    0.00000    0.00000  218    1     gc
+T /K                                  :   298.15
+E lowest                              :   -25.83772
+ensemble average energy (kcal)        :    0.786
+ensemble entropy (J/mol K, cal/mol K) :   39.172    9.362
+ensemble free energy (kcal/mol)       :   -2.791
+population of lowest in %             :    6.773
+ number of unique conformers for further calc          218
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 0m :54s
+      multilevel OPT wall time :         0h : 3m :27s
+                  MD wall time :         0h : 0m :48s
+                  GC wall time :         0h : 0m :10s
+--------------------
+Overall wall time  : 0h : 5m :43s
+ 
+ CREST terminated normally.

Structures/AG/out/EG.out

@@ -0,0 +1,592 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          10
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.648266      0.0000      0.0000     1    0    0
+   3  H     1.876284    106.6482      0.0000     2    1    0
+   4  C     2.886766    110.3709    -78.1511     1    2    3
+   5  O     2.648287    110.3708   -177.7733     4    1    2
+   6  H     1.876289    106.6476    -78.1508     5    4    1
+   7  H     2.098880    108.5062   -119.9382     4    5    1
+   8  H     2.105030    110.3522   -117.3269     4    5    7
+   9  H     2.098893    109.4614   -240.6387     1    4    2
+  10  H     2.105042    110.7456   -241.8659     1    4    9
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.997
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 26 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 52 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0500
+     Vbias exponent(α)  :    0.80
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0100
+     Vbias exponent(α)  :    0.10
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 4 finished*
+*Meta-MD 12 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45213
+ 189 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 190 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 29 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 2 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0150
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0075
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0300
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+*Meta-MD 3 finished*
+*Meta-MD 5 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45211
+ 196 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 197 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 25 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 29 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 3 finished*
+*MD 2 finished*
+*MD 8 finished*
+*MD 5 finished*
+*MD 6 finished*
+*MD 4 finished*
+*MD 7 finished*
+*MD 1 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 221 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 29 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    10
+number of points on xyz files  :    29
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 29
+ generating pairs ...         434
+ generated pairs           :         406
+ number of clash discarded :           0
+ average rmsd w.r.t input  : 1.85194
+ sd of ensemble            : 0.64539
+ number of new structures      :          93
+ removed identical structures  :         313
+ writing           93  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 93 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 41 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 41 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 29 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -15.45215
+ 28 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    10
+ number of points on xyz files  :    29
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    29
+ reference state Etot :  -15.4521547507000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :          28
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -15.45215    0.15316    0.61264    1    4     mtd2
+    2   0.000   -15.45215    0.15316                          mtd3
+    3   0.000   -15.45215    0.15316                          mtd4
+    4   0.000   -15.45215    0.15316                          mtd6
+    5   0.681   -15.45107    0.04858    0.09715    2    2     mtd11
+    6   0.681   -15.45107    0.04858                          mtd1
+    7   0.841   -15.45082    0.03712    0.14847    3    4     md2
+    8   0.841   -15.45082    0.03712                          gc
+    9   0.841   -15.45082    0.03712                          md8
+   10   0.841   -15.45082    0.03712                          gc
+   11   1.094   -15.45041    0.02419    0.04838    4    2     md7
+   12   1.094   -15.45041    0.02419                          mtd9
+   13   1.171   -15.45029    0.02127    0.04254    5    2     mtd10
+   14   1.171   -15.45029    0.02127                          mtd7
+   15   1.403   -15.44992    0.01437    0.02873    6    2     mtd8
+   16   1.403   -15.44992    0.01437                          mtd12
+   17   2.102   -15.44880    0.00442    0.01768    7    4     md8
+   18   2.102   -15.44880    0.00442                          mtd5
+   19   2.102   -15.44880    0.00442                          gc
+   20   2.102   -15.44880    0.00442                          mtd7
+   21   2.452   -15.44825    0.00245    0.00245    8    1     mtd13
+   22   2.983   -15.44740    0.00100    0.00100    9    1     mtd14
+   23   3.907   -15.44593    0.00021    0.00084   10    4     mtd11
+   24   3.907   -15.44593    0.00021                          mtd4
+   25   3.907   -15.44593    0.00021                          mtd10
+   26   3.907   -15.44593    0.00021                          gc
+   27   4.707   -15.44465    0.00005    0.00005   11    1     mtd8
+   28   4.707   -15.44465    0.00005    0.00005   12    1     gc
+T /K                                  :   298.15
+E lowest                              :   -15.45215
+ensemble average energy (kcal)        :    0.384
+ensemble entropy (J/mol K, cal/mol K) :   20.984    5.015
+ensemble free energy (kcal/mol)       :   -1.495
+population of lowest in %             :   61.264
+ number of unique conformers for further calc           12
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 0s
+                 MTD wall time :         0h : 0m :28s
+      multilevel OPT wall time :         0h : 1m :21s
+                  MD wall time :         0h : 0m :22s
+                  GC wall time :         0h : 0m : 9s
+--------------------
+Overall wall time  : 0h : 2m :24s
+ 
+ CREST terminated normally.

Structures/AG/out/HDO.out

@@ -0,0 +1,1405 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          22
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.648755      0.0000      0.0000     1    0    0
+   3  H     1.876228    106.6508      0.0000     2    1    0
+   4  C     2.897964    110.1286    -77.2244     1    2    3
+   5  C     2.904586    113.3714   -176.0688     4    1    2
+   6  C     2.902984    113.2761    -64.4779     5    4    1
+   7  C     2.896329    110.7195   -177.6557     6    5    4
+   8  C     2.892842    111.1777   -180.3548     7    6    5
+   9  O     2.649894    110.3803   -181.7044     8    7    6
+  10  H     1.875556    106.6783   -290.9227     9    8    7
+  11  H     2.099330    108.2035   -240.1353     8    9    7
+  12  H     2.104028    110.0044   -242.7775     8    9   11
+  13  H     2.101378    108.9723   -120.7011     7    8    6
+  14  H     2.101541    109.0127   -118.5929     7    8   13
+  15  H     2.097350    108.4396   -239.0519     6    7    5
+  16  H     2.101782    109.3049   -241.2941     6    7   15
+  17  H     2.101748    109.9235   -122.7205     5    6    4
+  18  H     2.101954    108.3812   -117.9819     5    6   17
+  19  H     2.101001    109.5726   -237.0301     4    5    1
+  20  H     2.101252    107.8150   -242.5355     4    5   19
+  21  H     2.098981    109.5271   -241.0896     1    4    2
+  22  H     2.101113    111.9021   -241.0717     1    4   21
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.992
+ t(MTD) / ps    :     7.0
+ Σ(t(MTD)) / ps :    84.0 (+    14.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (7.0 ps) on a single thread: 2 min 26 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 4 min 52 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1100
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0220
+     Vbias exponent(α)  :    0.10
+*Meta-MD 2 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 13 finished*
+*Meta-MD 12 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 966 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.10943
+ 924 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 925 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 476 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     7.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     7.0
+*Meta-MD 7 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0660
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 6 finished*
+*Meta-MD 5 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 828 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.10960
+ 789 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 790 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 431 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 803 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     3.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+*MD 7 finished*
+*MD 5 finished*
+*MD 1 finished*
+*MD 3 finished*
+*MD 6 finished*
+*MD 8 finished*
+*MD 2 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 1075 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 838 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    22
+number of points on xyz files  :   838
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 350
+ reading xyz file ...
+ # in E window                838
+ generating pairs ...      351540
+  25.5 % done
+  47.9 % done
+  61.9 % done
+  72.6 % done
+  79.6 % done
+  83.4 % done
+  87.4 % done
+  90.1 % done
+ generated pairs           :      260751
+ number of clash discarded :       89952
+ average rmsd w.r.t input  : 3.37789
+ sd of ensemble            : 0.56030
+ number of new structures      :          19
+ removed identical structures  :         681
+ writing           19  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 19 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11011
+ 14 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 14 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 839 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -28.11018
+ 821 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    22
+ number of points on xyz files  :   839
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   839
+ reference state Etot :  -28.1101777730000
+ number of doubles removed by rot/RMSD         :          18
+ total number unique points considered further :         821
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -28.11018    0.01738    0.05212    1    3     mtd11
+    2   0.000   -28.11018    0.01737                          mtd9
+    3   0.000   -28.11018    0.01737                          mtd10
+    4   0.251   -28.10978    0.01137    0.01137    2    1     mtd2
+    5   0.282   -28.10973    0.01080    0.01080    3    1     md6
+    6   0.286   -28.10972    0.01072    0.02143    4    2     md7
+    7   0.287   -28.10972    0.01071                          mtd2
+    8   0.305   -28.10969    0.01039    0.02077    5    2     mtd4
+    9   0.305   -28.10969    0.01039                          mtd10
+   10   0.415   -28.10952    0.00864    0.02591    6    3     mtd5
+   11   0.415   -28.10952    0.00864                          mtd13
+   12   0.415   -28.10952    0.00864                          mtd8
+   13   0.422   -28.10950    0.00852    0.02556    7    3     mtd7
+   14   0.422   -28.10950    0.00852                          mtd11
+   15   0.423   -28.10950    0.00851                          mtd1
+   16   0.473   -28.10942    0.00783    0.03909    8    5     mtd5
+   17   0.473   -28.10942    0.00783                          mtd6
+   18   0.473   -28.10942    0.00782                          mtd10
+   19   0.474   -28.10942    0.00781                          mtd3
+   20   0.474   -28.10942    0.00781                          mtd6
+   21   0.474   -28.10942    0.00781    0.00781    9    1     md6
+   22   0.638   -28.10916    0.00593    0.01726   10    3     md4
+   23   0.639   -28.10916    0.00592                          mtd2
+   24   0.692   -28.10907    0.00541                          md4
+   25   0.705   -28.10905    0.00529    0.00529   11    1     mtd4
+   26   0.707   -28.10905    0.00528    0.00528   12    1     mtd14
+   27   0.734   -28.10901    0.00504    0.01512   13    3     mtd1
+   28   0.734   -28.10901    0.00504                          mtd4
+   29   0.734   -28.10901    0.00504                          md7
+   30   0.736   -28.10900    0.00502    0.02007   14    4     mtd10
+   31   0.736   -28.10900    0.00502                          mtd2
+   32   0.736   -28.10900    0.00502                          mtd14
+   33   0.737   -28.10900    0.00501                          mtd4
+   34   0.738   -28.10900    0.00500    0.00500   15    1     md5
+   35   0.760   -28.10897    0.00483    0.00964   16    2     mtd5
+   36   0.761   -28.10896    0.00481                          mtd6
+   37   0.760   -28.10897    0.00482    0.00482   17    1     mtd2
+   38   0.774   -28.10894    0.00471    0.01884   18    4     md4
+   39   0.774   -28.10894    0.00471                          md8
+   40   0.774   -28.10894    0.00471                          mtd4
+   41   0.774   -28.10894    0.00471                          mtd2
+   42   0.833   -28.10885    0.00426    0.00426   19    1     mtd1
+   43   0.834   -28.10885    0.00426    0.00852   20    2     mtd14
+   44   0.834   -28.10885    0.00426                          mtd5
+   45   0.835   -28.10885    0.00425    0.00425   21    1     mtd4
+   46   0.839   -28.10884    0.00423    0.01266   22    3     mtd4
+   47   0.839   -28.10884    0.00422                          mtd12
+   48   0.839   -28.10884    0.00422                          mtd11
+   49   0.850   -28.10882    0.00414    0.00828   23    2     mtd2
+   50   0.851   -28.10882    0.00414                          mtd10
+   51   0.850   -28.10882    0.00414    0.00414   24    1     mtd1
+   52   0.856   -28.10881    0.00411    0.00411   25    1     mtd8
+   53   0.856   -28.10881    0.00410    0.00410   26    1     mtd7
+   54   0.856   -28.10881    0.00410    0.00410   27    1     mtd12
+   55   0.860   -28.10881    0.00407    0.00407   28    1     mtd11
+   56   0.861   -28.10881    0.00407    0.00813   29    2     md8
+   57   0.862   -28.10880    0.00406                          mtd6
+   58   0.862   -28.10880    0.00406    0.00406   30    1     md6
+   59   0.873   -28.10879    0.00399    0.01196   31    3     mtd8
+   60   0.873   -28.10879    0.00399                          mtd11
+   61   0.873   -28.10879    0.00399                          mtd7
+   62   0.888   -28.10876    0.00389    0.01163   32    3     mtd4
+   63   0.888   -28.10876    0.00388                          mtd1
+   64   0.894   -28.10875    0.00385                          mtd1
+   65   0.888   -28.10876    0.00389    0.00774   33    2     mtd6
+   66   0.894   -28.10875    0.00385                          md4
+   67   0.896   -28.10875    0.00383    0.02466   34    7     mtd4
+   68   0.896   -28.10875    0.00383                          mtd11
+   69   0.897   -28.10875    0.00383                          mtd12
+   70   0.985   -28.10861    0.00330                          mtd3
+   71   0.985   -28.10861    0.00330                          md4
+   72   0.987   -28.10860    0.00329                          mtd3
+   73   0.989   -28.10860    0.00328                          mtd14
+   74   0.902   -28.10874    0.00380    0.00380   35    1     mtd4
+   75   0.902   -28.10874    0.00380    0.00380   36    1     mtd11
+   76   0.913   -28.10872    0.00372    0.01113   37    3     mtd5
+   77   0.914   -28.10872    0.00372                          mtd6
+   78   0.921   -28.10871    0.00368                          mtd11
+   79   0.915   -28.10872    0.00371    0.00742   38    2     md1
+   80   0.915   -28.10872    0.00371                          mtd13
+   81   0.928   -28.10870    0.00364    0.00727   39    2     mtd2
+   82   0.928   -28.10870    0.00363                          mtd3
+   83   0.928   -28.10870    0.00363    0.00363   40    1     mtd6
+   84   0.983   -28.10861    0.00331    0.00331   41    1     mtd7
+   85   0.984   -28.10861    0.00331    0.00331   42    1     mtd9
+   86   0.990   -28.10860    0.00327    0.01309   43    4     mtd1
+   87   0.990   -28.10860    0.00327                          mtd14
+   88   0.990   -28.10860    0.00327                          mtd1
+   89   0.990   -28.10860    0.00327                          mtd3
+   90   1.014   -28.10856    0.00314    0.00942   44    3     mtd10
+   91   1.014   -28.10856    0.00314                          mtd7
+   92   1.015   -28.10856    0.00314                          md4
+   93   1.020   -28.10855    0.00311    0.00311   45    1     md8
+   94   1.045   -28.10851    0.00298    0.00895   46    3     mtd3
+   95   1.045   -28.10851    0.00298                          mtd2
+   96   1.045   -28.10851    0.00298                          mtd4
+   97   1.045   -28.10851    0.00298    0.00298   47    1     mtd5
+   98   1.047   -28.10851    0.00298    0.00298   48    1     md3
+   99   1.048   -28.10851    0.00297    0.00297   49    1     mtd10
+  100   1.065   -28.10848    0.00288    0.01153   50    4     mtd13
+  101   1.065   -28.10848    0.00288                          mtd5
+  102   1.066   -28.10848    0.00288                          mtd6
+  103   1.066   -28.10848    0.00288                          mtd6
+  104   1.065   -28.10848    0.00288    0.00288   51    1     md5
+  105   1.066   -28.10848    0.00288    0.00576   52    2     mtd4
+  106   1.067   -28.10848    0.00288                          mtd1
+  107   1.075   -28.10846    0.00284    0.00284   53    1     mtd5
+  108   1.080   -28.10846    0.00281    0.00281   54    1     md8
+  109   1.083   -28.10845    0.00280    0.00559   55    2     mtd10
+  110   1.084   -28.10845    0.00279                          mtd1
+  111   1.087   -28.10845    0.00278    0.00278   56    1     mtd7
+  112   1.100   -28.10842    0.00272    0.01082   57    4     mtd9
+  113   1.100   -28.10842    0.00272                          mtd3
+  114   1.100   -28.10842    0.00272                          mtd2
+  115   1.111   -28.10841    0.00267                          mtd9
+  116   1.111   -28.10841    0.00267    0.00267   58    1     mtd10
+  117   1.117   -28.10840    0.00264    0.00528   59    2     md8
+  118   1.118   -28.10840    0.00264                          mtd2
+  119   1.118   -28.10840    0.00264    0.00528   60    2     mtd11
+  120   1.118   -28.10840    0.00264                          mtd3
+  121   1.118   -28.10840    0.00264    0.00264   61    1     md6
+  122   1.120   -28.10839    0.00263    0.00263   62    1     mtd6
+  123   1.126   -28.10838    0.00260    0.00260   63    1     mtd1
+  124   1.126   -28.10838    0.00260    0.00260   64    1     mtd12
+  125   1.126   -28.10838    0.00260    0.00520   65    2     mtd7
+  126   1.127   -28.10838    0.00260                          mtd4
+  127   1.127   -28.10838    0.00260    0.00260   66    1     mtd9
+  128   1.128   -28.10838    0.00259    0.00259   67    1     md3
+  129   1.159   -28.10833    0.00246    0.00246   68    1     mtd1
+  130   1.162   -28.10833    0.00245    0.00245   69    1     mtd9
+  131   1.174   -28.10831    0.00240    0.00480   70    2     mtd10
+  132   1.175   -28.10831    0.00240                          mtd14
+  133   1.177   -28.10830    0.00239    0.00716   71    3     mtd13
+  134   1.177   -28.10830    0.00239                          mtd11
+  135   1.178   -28.10830    0.00238                          mtd4
+  136   1.206   -28.10826    0.00227    0.00227   72    1     mtd5
+  137   1.207   -28.10825    0.00227    0.00227   73    1     mtd14
+  138   1.207   -28.10825    0.00227    0.00227   74    1     mtd1
+  139   1.208   -28.10825    0.00226    0.00430   75    2     mtd11
+  140   1.273   -28.10815    0.00203                          mtd2
+  141   1.213   -28.10824    0.00225    0.00225   76    1     mtd9
+  142   1.220   -28.10823    0.00222    0.00444   77    2     mtd10
+  143   1.220   -28.10823    0.00222                          mtd9
+  144   1.237   -28.10821    0.00216    0.00646   78    3     mtd7
+  145   1.238   -28.10821    0.00216                          mtd5
+  146   1.239   -28.10820    0.00215                          mtd9
+  147   1.241   -28.10820    0.00215    0.00215   79    1     mtd12
+  148   1.247   -28.10819    0.00212    0.00636   80    3     mtd8
+  149   1.248   -28.10819    0.00212                          mtd3
+  150   1.248   -28.10819    0.00212                          mtd1
+  151   1.258   -28.10817    0.00208    0.00625   81    3     md2
+  152   1.258   -28.10817    0.00208                          mtd13
+  153   1.258   -28.10817    0.00208                          mtd14
+  154   1.261   -28.10817    0.00207    0.00621   82    3     mtd5
+  155   1.261   -28.10817    0.00207                          mtd3
+  156   1.262   -28.10817    0.00207                          mtd9
+  157   1.261   -28.10817    0.00207    0.00207   83    1     mtd2
+  158   1.261   -28.10817    0.00207    0.00414   84    2     mtd2
+  159   1.262   -28.10817    0.00207                          mtd1
+  160   1.263   -28.10816    0.00206    0.00206   85    1     mtd4
+  161   1.276   -28.10814    0.00202    0.00807   86    4     md4
+  162   1.276   -28.10814    0.00202                          mtd6
+  163   1.277   -28.10814    0.00202                          mtd7
+  164   1.279   -28.10814    0.00201                          mtd14
+  165   1.280   -28.10814    0.00201    0.00401   87    2     mtd5
+  166   1.280   -28.10814    0.00201                          mtd11
+  167   1.281   -28.10814    0.00200    0.00200   88    1     mtd10
+  168   1.289   -28.10812    0.00198    0.00198   89    1     mtd3
+  169   1.289   -28.10812    0.00198    0.00395   90    2     mtd4
+  170   1.290   -28.10812    0.00197                          mtd2
+  171   1.290   -28.10812    0.00197    0.00197   91    1     mtd5
+  172   1.309   -28.10809    0.00191    0.00382   92    2     mtd11
+  173   1.309   -28.10809    0.00191                          md2
+  174   1.318   -28.10808    0.00188    0.00376   93    2     mtd9
+  175   1.318   -28.10808    0.00188                          mtd6
+  176   1.318   -28.10808    0.00188    0.00188   94    1     mtd9
+  177   1.319   -28.10808    0.00188    0.00376   95    2     mtd12
+  178   1.319   -28.10808    0.00188                          mtd14
+  179   1.319   -28.10808    0.00188    0.00188   96    1     mtd7
+  180   1.321   -28.10807    0.00187    0.00559   97    3     mtd9
+  181   1.322   -28.10807    0.00187                          mtd5
+  182   1.329   -28.10806    0.00185                          mtd2
+  183   1.321   -28.10807    0.00187    0.00372   98    2     mtd11
+  184   1.329   -28.10806    0.00185                          mtd1
+  185   1.325   -28.10807    0.00186    0.00744   99    4     mtd2
+  186   1.325   -28.10807    0.00186                          mtd11
+  187   1.325   -28.10807    0.00186                          mtd1
+  188   1.325   -28.10807    0.00186                          mtd12
+  189   1.330   -28.10806    0.00185    0.00369  100    2     mtd6
+  190   1.330   -28.10806    0.00184                          mtd10
+  191   1.339   -28.10804    0.00182    0.00182  101    1     mtd4
+  192   1.358   -28.10801    0.00176    0.00176  102    1     mtd10
+  193   1.359   -28.10801    0.00176    0.00351  103    2     mtd2
+  194   1.359   -28.10801    0.00176                          mtd8
+  195   1.361   -28.10801    0.00175    0.00175  104    1     mtd9
+  196   1.375   -28.10799    0.00171    0.00340  105    2     mtd14
+  197   1.380   -28.10798    0.00169                          mtd11
+  198   1.402   -28.10794    0.00163    0.00326  106    2     mtd12
+  199   1.403   -28.10794    0.00163                          mtd10
+  200   1.425   -28.10791    0.00157    0.00736  107    5     mtd12
+  201   1.426   -28.10791    0.00157                          mtd9
+  202   1.490   -28.10780    0.00141                          mtd7
+  203   1.490   -28.10780    0.00141                          mtd10
+  204   1.490   -28.10780    0.00141                          mtd3
+  205   1.428   -28.10790    0.00156    0.00156  108    1     mtd4
+  206   1.428   -28.10790    0.00156    0.00156  109    1     mtd5
+  207   1.428   -28.10790    0.00156    0.00313  110    2     mtd13
+  208   1.428   -28.10790    0.00156                          mtd9
+  209   1.430   -28.10790    0.00156    0.00156  111    1     mtd7
+  210   1.437   -28.10789    0.00154    0.00461  112    3     mtd6
+  211   1.438   -28.10789    0.00154                          mtd5
+  212   1.438   -28.10789    0.00154                          mtd11
+  213   1.443   -28.10788    0.00152    0.00609  113    4     mtd1
+  214   1.443   -28.10788    0.00152                          mtd1
+  215   1.444   -28.10788    0.00152                          mtd3
+  216   1.446   -28.10787    0.00152                          mtd14
+  217   1.450   -28.10787    0.00151    0.00301  114    2     mtd7
+  218   1.451   -28.10787    0.00150                          mtd1
+  219   1.450   -28.10787    0.00151    0.00151  115    1     mtd9
+  220   1.462   -28.10785    0.00148    0.00295  116    2     mtd10
+  221   1.463   -28.10785    0.00147                          mtd8
+  222   1.463   -28.10785    0.00147    0.00147  117    1     mtd14
+  223   1.464   -28.10784    0.00147    0.00147  118    1     mtd4
+  224   1.476   -28.10783    0.00144    0.00144  119    1     mtd11
+  225   1.476   -28.10783    0.00144    0.00288  120    2     mtd4
+  226   1.477   -28.10782    0.00144                          mtd2
+  227   1.500   -28.10779    0.00138    0.00138  121    1     mtd12
+  228   1.501   -28.10779    0.00138    0.00276  122    2     mtd12
+  229   1.501   -28.10779    0.00138                          mtd9
+  230   1.502   -28.10778    0.00138    0.00276  123    2     mtd12
+  231   1.502   -28.10778    0.00138                          mtd14
+  232   1.502   -28.10778    0.00138    0.00276  124    2     mtd11
+  233   1.503   -28.10778    0.00138                          mtd2
+  234   1.505   -28.10778    0.00137    0.00412  125    3     mtd1
+  235   1.505   -28.10778    0.00137                          md8
+  236   1.505   -28.10778    0.00137                          mtd2
+  237   1.515   -28.10776    0.00135    0.00135  126    1     mtd5
+  238   1.515   -28.10776    0.00135    0.00135  127    1     mtd4
+  239   1.523   -28.10775    0.00133    0.00133  128    1     md3
+  240   1.524   -28.10775    0.00133    0.00133  129    1     mtd6
+  241   1.540   -28.10772    0.00129    0.00129  130    1     mtd8
+  242   1.542   -28.10772    0.00129    0.00129  131    1     mtd7
+  243   1.545   -28.10771    0.00128    0.00128  132    1     mtd9
+  244   1.556   -28.10770    0.00126    0.00126  133    1     mtd11
+  245   1.558   -28.10770    0.00126    0.00126  134    1     mtd2
+  246   1.558   -28.10770    0.00126    0.00365  135    3     mtd4
+  247   1.558   -28.10770    0.00126                          mtd13
+  248   1.617   -28.10760    0.00114                          mtd13
+  249   1.560   -28.10769    0.00125    0.00125  136    1     mtd1
+  250   1.565   -28.10768    0.00124    0.00124  137    1     mtd6
+  251   1.568   -28.10768    0.00123    0.00123  138    1     mtd14
+  252   1.576   -28.10767    0.00122    0.00365  139    3     mtd8
+  253   1.576   -28.10767    0.00122                          mtd9
+  254   1.577   -28.10767    0.00122                          mtd14
+  255   1.581   -28.10766    0.00121    0.00121  140    1     mtd11
+  256   1.581   -28.10766    0.00121    0.00242  141    2     mtd1
+  257   1.581   -28.10766    0.00121                          mtd14
+  258   1.594   -28.10764    0.00118    0.00118  142    1     mtd9
+  259   1.599   -28.10763    0.00117    0.00117  143    1     mtd3
+  260   1.606   -28.10762    0.00116    0.00347  144    3     mtd5
+  261   1.606   -28.10762    0.00116                          mtd4
+  262   1.607   -28.10762    0.00116                          mtd5
+  263   1.608   -28.10762    0.00115    0.00115  145    1     mtd10
+  264   1.614   -28.10761    0.00114    0.00343  146    3     mtd11
+  265   1.614   -28.10761    0.00114                          mtd14
+  266   1.614   -28.10761    0.00114                          mtd8
+  267   1.616   -28.10760    0.00114    0.00326  147    3     mtd8
+  268   1.659   -28.10753    0.00106                          mtd10
+  269   1.659   -28.10753    0.00106                          mtd4
+  270   1.624   -28.10759    0.00112    0.00112  148    1     mtd6
+  271   1.625   -28.10759    0.00112    0.00112  149    1     mtd12
+  272   1.625   -28.10759    0.00112    0.00224  150    2     mtd3
+  273   1.628   -28.10758    0.00112                          mtd1
+  274   1.629   -28.10758    0.00111    0.00111  151    1     mtd4
+  275   1.639   -28.10757    0.00109    0.00109  152    1     mtd10
+  276   1.640   -28.10756    0.00109    0.00109  153    1     mtd11
+  277   1.641   -28.10756    0.00109    0.00109  154    1     mtd4
+  278   1.647   -28.10755    0.00108    0.00108  155    1     mtd4
+  279   1.658   -28.10754    0.00106    0.00106  156    1     mtd8
+  280   1.667   -28.10752    0.00104    0.00313  157    3     mtd12
+  281   1.667   -28.10752    0.00104                          mtd12
+  282   1.667   -28.10752    0.00104                          mtd11
+  283   1.701   -28.10747    0.00099    0.00099  158    1     mtd13
+  284   1.723   -28.10743    0.00095    0.00285  159    3     mtd12
+  285   1.723   -28.10743    0.00095                          mtd11
+  286   1.723   -28.10743    0.00095                          mtd6
+  287   1.725   -28.10743    0.00095    0.00095  160    1     mtd7
+  288   1.730   -28.10742    0.00094    0.00188  161    2     mtd11
+  289   1.730   -28.10742    0.00094                          mtd4
+  290   1.740   -28.10741    0.00092    0.00092  162    1     mtd1
+  291   1.740   -28.10740    0.00092    0.00185  163    2     mtd5
+  292   1.741   -28.10740    0.00092                          mtd5
+  293   1.741   -28.10740    0.00092    0.00092  164    1     mtd10
+  294   1.741   -28.10740    0.00092    0.00644  165    7     md2
+  295   1.741   -28.10740    0.00092                          mtd10
+  296   1.741   -28.10740    0.00092                          mtd8
+  297   1.742   -28.10740    0.00092                          mtd4
+  298   1.743   -28.10740    0.00092                          mtd14
+  299   1.743   -28.10740    0.00092                          mtd10
+  300   1.748   -28.10739    0.00091                          mtd1
+  301   1.742   -28.10740    0.00092    0.00092  166    1     mtd10
+  302   1.746   -28.10740    0.00091    0.00183  167    2     mtd8
+  303   1.746   -28.10740    0.00091                          mtd4
+  304   1.749   -28.10739    0.00091    0.00182  168    2     mtd12
+  305   1.749   -28.10739    0.00091                          mtd10
+  306   1.762   -28.10737    0.00089    0.00089  169    1     mtd2
+  307   1.764   -28.10737    0.00089    0.00089  170    1     mtd10
+  308   1.764   -28.10737    0.00089    0.00177  171    2     mtd11
+  309   1.765   -28.10737    0.00089                          mtd5
+  310   1.770   -28.10736    0.00088    0.00088  172    1     mtd5
+  311   1.771   -28.10736    0.00088    0.00088  173    1     mtd3
+  312   1.773   -28.10735    0.00087    0.00087  174    1     mtd8
+  313   1.779   -28.10734    0.00086    0.00173  175    2     md8
+  314   1.780   -28.10734    0.00086                          md2
+  315   1.806   -28.10730    0.00083    0.00083  176    1     mtd4
+  316   1.807   -28.10730    0.00082    0.00082  177    1     mtd8
+  317   1.817   -28.10728    0.00081    0.00081  178    1     mtd1
+  318   1.821   -28.10728    0.00081    0.00161  179    2     gc
+  319   1.821   -28.10728    0.00081                          mtd10
+  320   1.827   -28.10727    0.00080    0.00080  180    1     mtd5
+  321   1.837   -28.10725    0.00078    0.00157  181    2     md1
+  322   1.838   -28.10725    0.00078                          mtd4
+  323   1.839   -28.10725    0.00078    0.00156  182    2     mtd9
+  324   1.839   -28.10725    0.00078                          mtd4
+  325   1.839   -28.10725    0.00078    0.00156  183    2     mtd4
+  326   1.840   -28.10725    0.00078                          mtd10
+  327   1.858   -28.10722    0.00076    0.00298  184    4     mtd10
+  328   1.859   -28.10722    0.00076                          mtd5
+  329   1.875   -28.10719    0.00074                          mtd6
+  330   1.876   -28.10719    0.00073                          mtd5
+  331   1.861   -28.10721    0.00075    0.00151  185    2     mtd9
+  332   1.862   -28.10721    0.00075                          mtd10
+  333   1.866   -28.10720    0.00075    0.00149  186    2     md6
+  334   1.866   -28.10720    0.00075                          mtd12
+  335   1.887   -28.10717    0.00072    0.00072  187    1     mtd9
+  336   1.893   -28.10716    0.00071    0.00201  188    3     mtd11
+  337   1.952   -28.10707    0.00065                          mtd7
+  338   1.952   -28.10707    0.00065                          mtd11
+  339   1.893   -28.10716    0.00071    0.00214  189    3     mtd4
+  340   1.893   -28.10716    0.00071                          mtd11
+  341   1.893   -28.10716    0.00071                          mtd13
+  342   1.898   -28.10715    0.00071    0.00071  190    1     mtd1
+  343   1.924   -28.10711    0.00068    0.00135  191    2     mtd9
+  344   1.924   -28.10711    0.00068                          mtd11
+  345   1.925   -28.10711    0.00068    0.00068  192    1     mtd6
+  346   1.931   -28.10710    0.00067    0.00201  193    3     md7
+  347   1.931   -28.10710    0.00067                          mtd2
+  348   1.931   -28.10710    0.00067                          mtd6
+  349   1.939   -28.10709    0.00066    0.00132  194    2     mtd10
+  350   1.939   -28.10709    0.00066                          mtd2
+  351   1.940   -28.10709    0.00066    0.00066  195    1     mtd3
+  352   1.954   -28.10706    0.00064    0.00064  196    1     mtd8
+  353   1.960   -28.10705    0.00064    0.00122  197    2     mtd7
+  354   2.013   -28.10697    0.00058                          mtd10
+  355   1.961   -28.10705    0.00064    0.00064  198    1     mtd7
+  356   1.963   -28.10705    0.00063    0.00122  199    2     mtd5
+  357   2.013   -28.10697    0.00058                          mtd8
+  358   1.967   -28.10704    0.00063    0.00063  200    1     mtd6
+  359   1.968   -28.10704    0.00063    0.00126  201    2     mtd6
+  360   1.969   -28.10704    0.00063                          mtd1
+  361   1.988   -28.10701    0.00061    0.00122  202    2     md5
+  362   1.989   -28.10701    0.00061                          mtd2
+  363   2.013   -28.10697    0.00058    0.00058  203    1     mtd14
+  364   2.013   -28.10697    0.00058    0.00058  204    1     mtd4
+  365   2.018   -28.10696    0.00058    0.00058  205    1     mtd12
+  366   2.021   -28.10696    0.00058    0.00058  206    1     mtd12
+  367   2.067   -28.10688    0.00053    0.00053  207    1     mtd12
+  368   2.080   -28.10686    0.00052    0.00104  208    2     md4
+  369   2.080   -28.10686    0.00052                          mtd10
+  370   2.091   -28.10684    0.00051    0.00051  209    1     mtd12
+  371   2.143   -28.10676    0.00047    0.00047  210    1     mtd7
+  372   2.146   -28.10676    0.00047    0.00093  211    2     mtd10
+  373   2.147   -28.10676    0.00047                          mtd10
+  374   2.152   -28.10675    0.00046    0.00138  212    3     mtd6
+  375   2.153   -28.10675    0.00046                          mtd4
+  376   2.153   -28.10675    0.00046                          mtd11
+  377   2.169   -28.10672    0.00045    0.00090  213    2     mtd1
+  378   2.169   -28.10672    0.00045                          mtd6
+  379   2.177   -28.10671    0.00044    0.00133  214    3     mtd10
+  380   2.178   -28.10671    0.00044                          mtd6
+  381   2.179   -28.10671    0.00044                          mtd2
+  382   2.178   -28.10671    0.00044    0.00044  215    1     mtd11
+  383   2.187   -28.10669    0.00043    0.00043  216    1     mtd2
+  384   2.199   -28.10667    0.00043    0.00043  217    1     mtd2
+  385   2.202   -28.10667    0.00042    0.00085  218    2     md8
+  386   2.204   -28.10667    0.00042                          mtd6
+  387   2.204   -28.10667    0.00042    0.00125  219    3     mtd4
+  388   2.204   -28.10667    0.00042                          mtd6
+  389   2.234   -28.10662    0.00040                          mtd11
+  390   2.204   -28.10666    0.00042    0.00082  220    2     mtd9
+  391   2.233   -28.10662    0.00040                          mtd5
+  392   2.206   -28.10666    0.00042    0.00084  221    2     md6
+  393   2.206   -28.10666    0.00042                          mtd12
+  394   2.206   -28.10666    0.00042    0.00042  222    1     mtd6
+  395   2.223   -28.10664    0.00041    0.00041  223    1     mtd4
+  396   2.236   -28.10662    0.00040    0.00040  224    1     mtd4
+  397   2.240   -28.10661    0.00040    0.00040  225    1     mtd12
+  398   2.242   -28.10660    0.00040    0.00040  226    1     mtd6
+  399   2.242   -28.10660    0.00040    0.00040  227    1     mtd5
+  400   2.249   -28.10659    0.00039    0.00039  228    1     mtd10
+  401   2.259   -28.10658    0.00039    0.00039  229    1     mtd12
+  402   2.262   -28.10657    0.00038    0.00077  230    2     md2
+  403   2.262   -28.10657    0.00038                          mtd1
+  404   2.262   -28.10657    0.00038    0.00038  231    1     mtd8
+  405   2.265   -28.10657    0.00038    0.00038  232    1     mtd7
+  406   2.275   -28.10655    0.00037    0.00075  233    2     mtd12
+  407   2.276   -28.10655    0.00037                          mtd8
+  408   2.287   -28.10653    0.00037    0.00110  234    3     mtd4
+  409   2.287   -28.10653    0.00037                          mtd2
+  410   2.287   -28.10653    0.00037                          mtd8
+  411   2.294   -28.10652    0.00036    0.00109  235    3     mtd7
+  412   2.295   -28.10652    0.00036                          mtd9
+  413   2.296   -28.10652    0.00036                          mtd2
+  414   2.299   -28.10651    0.00036    0.00036  236    1     md8
+  415   2.300   -28.10651    0.00036    0.00036  237    1     mtd4
+  416   2.315   -28.10649    0.00035    0.00035  238    1     md8
+  417   2.333   -28.10646    0.00034    0.00068  239    2     mtd9
+  418   2.333   -28.10646    0.00034                          md6
+  419   2.333   -28.10646    0.00034    0.00034  240    1     mtd5
+  420   2.334   -28.10646    0.00034    0.00068  241    2     mtd6
+  421   2.334   -28.10646    0.00034                          mtd4
+  422   2.345   -28.10644    0.00033    0.00033  242    1     mtd5
+  423   2.345   -28.10644    0.00033    0.00067  243    2     mtd5
+  424   2.347   -28.10644    0.00033                          md6
+  425   2.351   -28.10643    0.00033    0.00033  244    1     mtd1
+  426   2.353   -28.10643    0.00033    0.00033  245    1     mtd5
+  427   2.354   -28.10643    0.00033    0.00033  246    1     mtd1
+  428   2.354   -28.10643    0.00033    0.00033  247    1     mtd5
+  429   2.362   -28.10641    0.00032    0.00097  248    3     mtd9
+  430   2.362   -28.10641    0.00032                          mtd3
+  431   2.363   -28.10641    0.00032                          mtd9
+  432   2.364   -28.10641    0.00032    0.00065  249    2     mtd3
+  433   2.364   -28.10641    0.00032                          mtd14
+  434   2.364   -28.10641    0.00032    0.00032  250    1     mtd10
+  435   2.373   -28.10640    0.00032    0.00032  251    1     mtd2
+  436   2.373   -28.10640    0.00032    0.00032  252    1     mtd13
+  437   2.376   -28.10639    0.00032    0.00032  253    1     mtd10
+  438   2.377   -28.10639    0.00032    0.00032  254    1     md3
+  439   2.381   -28.10638    0.00031    0.00031  255    1     mtd14
+  440   2.387   -28.10637    0.00031    0.00093  256    3     mtd13
+  441   2.388   -28.10637    0.00031                          mtd14
+  442   2.388   -28.10637    0.00031                          mtd3
+  443   2.400   -28.10635    0.00030    0.00061  257    2     mtd11
+  444   2.401   -28.10635    0.00030                          mtd4
+  445   2.404   -28.10635    0.00030    0.00030  258    1     mtd7
+  446   2.406   -28.10634    0.00030    0.00030  259    1     mtd10
+  447   2.408   -28.10634    0.00030    0.00030  260    1     mtd1
+  448   2.409   -28.10634    0.00030    0.00060  261    2     mtd14
+  449   2.410   -28.10634    0.00030                          gc
+  450   2.417   -28.10633    0.00029    0.00029  262    1     mtd4
+  451   2.418   -28.10632    0.00029    0.00029  263    1     mtd7
+  452   2.419   -28.10632    0.00029    0.00029  264    1     mtd10
+  453   2.435   -28.10630    0.00029    0.00029  265    1     mtd1
+  454   2.437   -28.10629    0.00029    0.00057  266    2     md5
+  455   2.439   -28.10629    0.00028                          mtd13
+  456   2.442   -28.10629    0.00028    0.00028  267    1     mtd7
+  457   2.448   -28.10628    0.00028    0.00028  268    1     mtd7
+  458   2.452   -28.10627    0.00028    0.00081  269    3     mtd14
+  459   2.452   -28.10627    0.00028                          mtd14
+  460   2.496   -28.10620    0.00026                          mtd3
+  461   2.459   -28.10626    0.00027    0.00027  270    1     mtd1
+  462   2.459   -28.10626    0.00027    0.00027  271    1     mtd2
+  463   2.468   -28.10625    0.00027    0.00027  272    1     mtd4
+  464   2.469   -28.10624    0.00027    0.00052  273    2     md4
+  465   2.525   -28.10615    0.00025                          mtd14
+  466   2.470   -28.10624    0.00027    0.00054  274    2     mtd1
+  467   2.471   -28.10624    0.00027                          md1
+  468   2.470   -28.10624    0.00027    0.00027  275    1     mtd2
+  469   2.476   -28.10623    0.00027    0.00027  276    1     mtd5
+  470   2.478   -28.10623    0.00027    0.00027  277    1     mtd4
+  471   2.478   -28.10623    0.00027    0.00078  278    3     mtd4
+  472   2.499   -28.10620    0.00026                          mtd4
+  473   2.500   -28.10619    0.00026                          mtd5
+  474   2.478   -28.10623    0.00027    0.00027  279    1     mtd4
+  475   2.479   -28.10623    0.00027    0.00027  280    1     mtd8
+  476   2.484   -28.10622    0.00026    0.00026  281    1     mtd4
+  477   2.485   -28.10622    0.00026    0.00026  282    1     mtd1
+  478   2.487   -28.10621    0.00026    0.00026  283    1     mtd1
+  479   2.499   -28.10620    0.00026    0.00026  284    1     mtd9
+  480   2.499   -28.10619    0.00026    0.00026  285    1     mtd4
+  481   2.501   -28.10619    0.00026    0.00026  286    1     md6
+  482   2.501   -28.10619    0.00026    0.00026  287    1     mtd1
+  483   2.502   -28.10619    0.00026    0.00026  288    1     mtd5
+  484   2.502   -28.10619    0.00026    0.00026  289    1     mtd12
+  485   2.521   -28.10616    0.00025    0.00074  290    3     mtd4
+  486   2.521   -28.10616    0.00025                          mtd1
+  487   2.521   -28.10616    0.00025                          mtd2
+  488   2.522   -28.10616    0.00025    0.00025  291    1     mtd9
+  489   2.523   -28.10616    0.00025    0.00049  292    2     mtd14
+  490   2.524   -28.10616    0.00025                          mtd3
+  491   2.538   -28.10613    0.00024    0.00048  293    2     mtd2
+  492   2.539   -28.10613    0.00024                          mtd1
+  493   2.539   -28.10613    0.00024    0.00024  294    1     mtd9
+  494   2.540   -28.10613    0.00024    0.00024  295    1     mtd2
+  495   2.540   -28.10613    0.00024    0.00024  296    1     mtd9
+  496   2.547   -28.10612    0.00024    0.00024  297    1     mtd4
+  497   2.550   -28.10611    0.00024    0.00024  298    1     mtd14
+  498   2.564   -28.10609    0.00023    0.00046  299    2     md6
+  499   2.577   -28.10607    0.00023                          mtd9
+  500   2.570   -28.10608    0.00023    0.00068  300    3     mtd12
+  501   2.570   -28.10608    0.00023                          mtd8
+  502   2.573   -28.10608    0.00023                          mtd12
+  503   2.575   -28.10607    0.00023    0.00023  301    1     md6
+  504   2.576   -28.10607    0.00023    0.00023  302    1     mtd8
+  505   2.577   -28.10607    0.00023    0.00023  303    1     mtd4
+  506   2.577   -28.10607    0.00023    0.00023  304    1     mtd3
+  507   2.589   -28.10605    0.00022    0.00022  305    1     mtd4
+  508   2.597   -28.10604    0.00022    0.00022  306    1     mtd10
+  509   2.599   -28.10604    0.00022    0.00022  307    1     mtd1
+  510   2.606   -28.10602    0.00021    0.00043  308    2     mtd12
+  511   2.606   -28.10602    0.00021                          mtd12
+  512   2.617   -28.10601    0.00021    0.00021  309    1     mtd6
+  513   2.617   -28.10601    0.00021    0.00021  310    1     mtd14
+  514   2.634   -28.10598    0.00020    0.00020  311    1     mtd3
+  515   2.643   -28.10597    0.00020    0.00020  312    1     mtd11
+  516   2.645   -28.10596    0.00020    0.00020  313    1     mtd10
+  517   2.645   -28.10596    0.00020    0.00020  314    1     mtd9
+  518   2.647   -28.10596    0.00020    0.00059  315    3     mtd7
+  519   2.650   -28.10595    0.00020                          mtd14
+  520   2.674   -28.10592    0.00019                          mtd8
+  521   2.649   -28.10596    0.00020    0.00040  316    2     mtd8
+  522   2.651   -28.10595    0.00020                          mtd7
+  523   2.663   -28.10593    0.00019    0.00039  317    2     mtd9
+  524   2.664   -28.10593    0.00019                          mtd10
+  525   2.670   -28.10592    0.00019    0.00038  318    2     mtd7
+  526   2.670   -28.10592    0.00019                          mtd8
+  527   2.680   -28.10591    0.00019    0.00019  319    1     mtd9
+  528   2.681   -28.10591    0.00019    0.00019  320    1     mtd6
+  529   2.683   -28.10590    0.00019    0.00019  321    1     mtd1
+  530   2.684   -28.10590    0.00019    0.00019  322    1     mtd11
+  531   2.697   -28.10588    0.00018    0.00018  323    1     mtd6
+  532   2.710   -28.10586    0.00018    0.00018  324    1     mtd4
+  533   2.712   -28.10586    0.00018    0.00018  325    1     mtd11
+  534   2.713   -28.10585    0.00018    0.00018  326    1     mtd4
+  535   2.717   -28.10585    0.00018    0.00053  327    3     mtd4
+  536   2.717   -28.10585    0.00018                          mtd12
+  537   2.717   -28.10585    0.00018                          mtd7
+  538   2.727   -28.10583    0.00017    0.00017  328    1     mtd6
+  539   2.730   -28.10583    0.00017    0.00017  329    1     mtd8
+  540   2.738   -28.10581    0.00017    0.00017  330    1     mtd2
+  541   2.742   -28.10581    0.00017    0.00017  331    1     mtd2
+  542   2.743   -28.10581    0.00017    0.00034  332    2     mtd11
+  543   2.744   -28.10580    0.00017                          mtd8
+  544   2.746   -28.10580    0.00017    0.00017  333    1     mtd7
+  545   2.750   -28.10579    0.00017    0.00017  334    1     mtd8
+  546   2.752   -28.10579    0.00017    0.00017  335    1     mtd14
+  547   2.757   -28.10578    0.00017    0.00017  336    1     mtd10
+  548   2.760   -28.10578    0.00017    0.00017  337    1     mtd7
+  549   2.760   -28.10578    0.00017    0.00017  338    1     mtd10
+  550   2.767   -28.10577    0.00016    0.00033  339    2     mtd4
+  551   2.768   -28.10577    0.00016                          mtd11
+  552   2.774   -28.10576    0.00016    0.00063  340    4     mtd4
+  553   2.775   -28.10576    0.00016                          mtd9
+  554   2.796   -28.10572    0.00016                          mtd12
+  555   2.810   -28.10570    0.00015                          mtd10
+  556   2.776   -28.10575    0.00016    0.00048  341    3     mtd5
+  557   2.776   -28.10575    0.00016                          mtd9
+  558   2.777   -28.10575    0.00016                          mtd10
+  559   2.777   -28.10575    0.00016    0.00016  342    1     mtd8
+  560   2.781   -28.10575    0.00016    0.00016  343    1     mtd9
+  561   2.782   -28.10574    0.00016    0.00016  344    1     mtd7
+  562   2.784   -28.10574    0.00016    0.00016  345    1     mtd5
+  563   2.785   -28.10574    0.00016    0.00016  346    1     mtd2
+  564   2.791   -28.10573    0.00016    0.00016  347    1     mtd10
+  565   2.797   -28.10572    0.00016    0.00031  348    2     mtd4
+  566   2.798   -28.10572    0.00016                          mtd11
+  567   2.798   -28.10572    0.00016    0.00016  349    1     mtd5
+  568   2.800   -28.10572    0.00015    0.00015  350    1     mtd2
+  569   2.801   -28.10571    0.00015    0.00015  351    1     mtd11
+  570   2.808   -28.10570    0.00015    0.00030  352    2     mtd9
+  571   2.808   -28.10570    0.00015                          mtd5
+  572   2.811   -28.10570    0.00015    0.00030  353    2     mtd7
+  573   2.811   -28.10570    0.00015                          mtd10
+  574   2.816   -28.10569    0.00015    0.00015  354    1     mtd12
+  575   2.824   -28.10568    0.00015    0.00015  355    1     mtd1
+  576   2.837   -28.10566    0.00015    0.00015  356    1     mtd2
+  577   2.839   -28.10565    0.00014    0.00014  357    1     mtd4
+  578   2.860   -28.10562    0.00014    0.00028  358    2     mtd8
+  579   2.860   -28.10562    0.00014                          mtd9
+  580   2.863   -28.10562    0.00014    0.00014  359    1     mtd8
+  581   2.863   -28.10561    0.00014    0.00014  360    1     mtd11
+  582   2.883   -28.10558    0.00013    0.00013  361    1     mtd3
+  583   2.887   -28.10558    0.00013    0.00013  362    1     mtd7
+  584   2.891   -28.10557    0.00013    0.00062  363    5     mtd11
+  585   2.917   -28.10553    0.00013                          mtd12
+  586   2.918   -28.10553    0.00013                          mtd8
+  587   2.928   -28.10551    0.00012                          mtd10
+  588   2.991   -28.10541    0.00011                          mtd8
+  589   2.898   -28.10556    0.00013    0.00013  364    1     mtd13
+  590   2.899   -28.10556    0.00013    0.00013  365    1     md6
+  591   2.902   -28.10555    0.00013    0.00013  366    1     mtd13
+  592   2.915   -28.10553    0.00013    0.00025  367    2     mtd4
+  593   2.915   -28.10553    0.00013                          mtd11
+  594   2.917   -28.10553    0.00013    0.00013  368    1     mtd8
+  595   2.918   -28.10553    0.00013    0.00013  369    1     mtd11
+  596   2.918   -28.10553    0.00013    0.00013  370    1     mtd9
+  597   2.919   -28.10553    0.00013    0.00013  371    1     mtd3
+  598   2.920   -28.10552    0.00013    0.00025  372    2     mtd3
+  599   2.920   -28.10552    0.00013                          mtd10
+  600   2.921   -28.10552    0.00013    0.00025  373    2     mtd1
+  601   2.922   -28.10552    0.00013                          md1
+  602   2.923   -28.10552    0.00013    0.00013  374    1     mtd7
+  603   2.929   -28.10551    0.00012    0.00012  375    1     mtd2
+  604   2.930   -28.10551    0.00012    0.00012  376    1     mtd11
+  605   2.935   -28.10550    0.00012    0.00012  377    1     mtd10
+  606   2.937   -28.10550    0.00012    0.00012  378    1     mtd14
+  607   2.938   -28.10550    0.00012    0.00012  379    1     mtd13
+  608   2.940   -28.10549    0.00012    0.00012  380    1     mtd11
+  609   2.940   -28.10549    0.00012    0.00024  381    2     mtd7
+  610   2.940   -28.10549    0.00012                          mtd10
+  611   2.940   -28.10549    0.00012    0.00012  382    1     mtd4
+  612   2.944   -28.10549    0.00012    0.00012  383    1     mtd3
+  613   2.947   -28.10548    0.00012    0.00012  384    1     mtd7
+  614   2.949   -28.10548    0.00012    0.00012  385    1     mtd5
+  615   2.957   -28.10547    0.00012    0.00012  386    1     mtd9
+  616   2.961   -28.10546    0.00012    0.00035  387    3     mtd8
+  617   2.961   -28.10546    0.00012                          mtd7
+  618   2.963   -28.10546    0.00012                          mtd9
+  619   2.961   -28.10546    0.00012    0.00012  388    1     mtd3
+  620   2.973   -28.10544    0.00012    0.00012  389    1     mtd7
+  621   2.979   -28.10543    0.00011    0.00011  390    1     mtd10
+  622   2.984   -28.10542    0.00011    0.00011  391    1     mtd2
+  623   2.997   -28.10540    0.00011    0.00011  392    1     mtd10
+  624   2.999   -28.10540    0.00011    0.00022  393    2     mtd14
+  625   2.999   -28.10540    0.00011                          mtd2
+  626   3.000   -28.10540    0.00011    0.00011  394    1     mtd9
+  627   3.004   -28.10539    0.00011    0.00011  395    1     mtd9
+  628   3.010   -28.10538    0.00011    0.00011  396    1     mtd10
+  629   3.011   -28.10538    0.00011    0.00011  397    1     mtd8
+  630   3.012   -28.10538    0.00011    0.00011  398    1     mtd7
+  631   3.014   -28.10538    0.00011    0.00011  399    1     mtd10
+  632   3.015   -28.10537    0.00011    0.00021  400    2     mtd10
+  633   3.017   -28.10537    0.00011                          mtd10
+  634   3.015   -28.10537    0.00011    0.00011  401    1     mtd7
+  635   3.018   -28.10537    0.00011    0.00011  402    1     mtd2
+  636   3.020   -28.10536    0.00011    0.00011  403    1     mtd12
+  637   3.029   -28.10535    0.00011    0.00011  404    1     mtd9
+  638   3.031   -28.10535    0.00010    0.00010  405    1     mtd8
+  639   3.038   -28.10534    0.00010    0.00031  406    3     md8
+  640   3.038   -28.10534    0.00010                          mtd11
+  641   3.039   -28.10534    0.00010                          mtd5
+  642   3.046   -28.10532    0.00010    0.00010  407    1     mtd13
+  643   3.046   -28.10532    0.00010    0.00010  408    1     mtd13
+  644   3.048   -28.10532    0.00010    0.00010  409    1     mtd11
+  645   3.054   -28.10531    0.00010    0.00010  410    1     mtd7
+  646   3.056   -28.10531    0.00010    0.00010  411    1     mtd9
+  647   3.083   -28.10527    0.00010    0.00019  412    2     mtd14
+  648   3.084   -28.10526    0.00010                          mtd8
+  649   3.084   -28.10526    0.00010    0.00010  413    1     mtd5
+  650   3.110   -28.10522    0.00009    0.00036  414    4     mtd3
+  651   3.110   -28.10522    0.00009                          mtd4
+  652   3.148   -28.10516    0.00009                          mtd3
+  653   3.149   -28.10516    0.00009                          mtd3
+  654   3.111   -28.10522    0.00009    0.00009  415    1     mtd7
+  655   3.129   -28.10519    0.00009    0.00009  416    1     mtd11
+  656   3.138   -28.10518    0.00009    0.00009  417    1     mtd7
+  657   3.139   -28.10518    0.00009    0.00009  418    1     mtd5
+  658   3.151   -28.10516    0.00009    0.00017  419    2     mtd4
+  659   3.151   -28.10516    0.00009                          mtd1
+  660   3.172   -28.10512    0.00008    0.00008  420    1     mtd4
+  661   3.172   -28.10512    0.00008    0.00016  421    2     mtd14
+  662   3.173   -28.10512    0.00008                          mtd11
+  663   3.173   -28.10512    0.00008    0.00016  422    2     mtd5
+  664   3.174   -28.10512    0.00008                          mtd10
+  665   3.174   -28.10512    0.00008    0.00008  423    1     mtd9
+  666   3.175   -28.10512    0.00008    0.00016  424    2     mtd11
+  667   3.175   -28.10512    0.00008                          mtd1
+  668   3.181   -28.10511    0.00008    0.00008  425    1     mtd6
+  669   3.183   -28.10510    0.00008    0.00008  426    1     mtd9
+  670   3.187   -28.10510    0.00008    0.00008  427    1     mtd14
+  671   3.189   -28.10510    0.00008    0.00008  428    1     mtd5
+  672   3.189   -28.10510    0.00008    0.00008  429    1     mtd12
+  673   3.211   -28.10506    0.00008    0.00008  430    1     mtd8
+  674   3.223   -28.10504    0.00008    0.00023  431    3     mtd1
+  675   3.223   -28.10504    0.00008                          mtd7
+  676   3.224   -28.10504    0.00008                          mtd11
+  677   3.227   -28.10503    0.00008    0.00008  432    1     mtd7
+  678   3.228   -28.10503    0.00008    0.00008  433    1     mtd10
+  679   3.232   -28.10503    0.00007    0.00007  434    1     mtd10
+  680   3.232   -28.10503    0.00007    0.00007  435    1     mtd5
+  681   3.234   -28.10502    0.00007    0.00015  436    2     mtd9
+  682   3.240   -28.10501    0.00007                          mtd14
+  683   3.236   -28.10502    0.00007    0.00007  437    1     mtd8
+  684   3.236   -28.10502    0.00007    0.00007  438    1     mtd4
+  685   3.237   -28.10502    0.00007    0.00007  439    1     md6
+  686   3.240   -28.10501    0.00007    0.00007  440    1     mtd4
+  687   3.242   -28.10501    0.00007    0.00007  441    1     mtd9
+  688   3.255   -28.10499    0.00007    0.00007  442    1     mtd11
+  689   3.286   -28.10494    0.00007    0.00013  443    2     mtd14
+  690   3.365   -28.10482    0.00006                          mtd12
+  691   3.338   -28.10486    0.00006    0.00006  444    1     mtd8
+  692   3.342   -28.10485    0.00006    0.00006  445    1     mtd8
+  693   3.362   -28.10482    0.00006    0.00006  446    1     mtd3
+  694   3.383   -28.10479    0.00006    0.00011  447    2     mtd8
+  695   3.418   -28.10473    0.00005                          mtd8
+  696   3.384   -28.10479    0.00006    0.00006  448    1     mtd8
+  697   3.398   -28.10476    0.00006    0.00011  449    2     mtd4
+  698   3.398   -28.10476    0.00006                          mtd8
+  699   3.399   -28.10476    0.00006    0.00006  450    1     mtd4
+  700   3.409   -28.10475    0.00006    0.00006  451    1     mtd11
+  701   3.412   -28.10474    0.00006    0.00006  452    1     mtd13
+  702   3.429   -28.10471    0.00005    0.00005  453    1     mtd4
+  703   3.435   -28.10470    0.00005    0.00011  454    2     mtd7
+  704   3.435   -28.10470    0.00005                          mtd10
+  705   3.451   -28.10468    0.00005    0.00005  455    1     mtd7
+  706   3.453   -28.10467    0.00005    0.00005  456    1     mtd7
+  707   3.454   -28.10467    0.00005    0.00005  457    1     mtd9
+  708   3.474   -28.10464    0.00005    0.00005  458    1     mtd4
+  709   3.492   -28.10461    0.00005    0.00005  459    1     mtd10
+  710   3.496   -28.10461    0.00005    0.00005  460    1     mtd1
+  711   3.519   -28.10457    0.00005    0.00005  461    1     mtd1
+  712   3.524   -28.10456    0.00005    0.00005  462    1     mtd7
+  713   3.526   -28.10456    0.00005    0.00005  463    1     mtd12
+  714   3.528   -28.10456    0.00005    0.00005  464    1     mtd8
+  715   3.539   -28.10454    0.00004    0.00004  465    1     mtd8
+  716   3.564   -28.10450    0.00004    0.00004  466    1     mtd8
+  717   3.566   -28.10449    0.00004    0.00004  467    1     mtd10
+  718   3.603   -28.10444    0.00004    0.00004  468    1     mtd7
+  719   3.610   -28.10443    0.00004    0.00004  469    1     mtd13
+  720   3.613   -28.10442    0.00004    0.00004  470    1     mtd10
+  721   3.621   -28.10441    0.00004    0.00004  471    1     mtd8
+  722   3.650   -28.10436    0.00004    0.00004  472    1     mtd8
+  723   3.662   -28.10434    0.00004    0.00004  473    1     mtd6
+  724   3.711   -28.10426    0.00003    0.00003  474    1     mtd8
+  725   3.723   -28.10424    0.00003    0.00003  475    1     mtd11
+  726   3.731   -28.10423    0.00003    0.00003  476    1     mtd7
+  727   3.760   -28.10419    0.00003    0.00003  477    1     mtd8
+  728   3.792   -28.10413    0.00003    0.00003  478    1     mtd8
+  729   3.813   -28.10410    0.00003    0.00003  479    1     mtd8
+  730   3.815   -28.10410    0.00003    0.00003  480    1     mtd1
+  731   3.827   -28.10408    0.00003    0.00003  481    1     mtd6
+  732   3.827   -28.10408    0.00003    0.00003  482    1     mtd6
+  733   3.850   -28.10404    0.00003    0.00003  483    1     mtd4
+  734   3.857   -28.10403    0.00003    0.00003  484    1     mtd5
+  735   3.857   -28.10403    0.00003    0.00003  485    1     mtd11
+  736   3.869   -28.10401    0.00003    0.00003  486    1     mtd14
+  737   3.872   -28.10401    0.00003    0.00003  487    1     mtd9
+  738   3.882   -28.10399    0.00002    0.00002  488    1     mtd5
+  739   3.891   -28.10398    0.00002    0.00005  489    2     mtd3
+  740   3.891   -28.10398    0.00002                          mtd12
+  741   3.925   -28.10392    0.00002    0.00002  490    1     mtd10
+  742   3.928   -28.10392    0.00002    0.00002  491    1     mtd7
+  743   3.931   -28.10391    0.00002    0.00005  492    2     mtd11
+  744   3.931   -28.10391    0.00002                          mtd12
+  745   3.950   -28.10388    0.00002    0.00002  493    1     mtd12
+  746   3.960   -28.10387    0.00002    0.00002  494    1     mtd10
+  747   3.967   -28.10386    0.00002    0.00002  495    1     mtd8
+  748   3.986   -28.10383    0.00002    0.00002  496    1     mtd7
+  749   3.999   -28.10381    0.00002    0.00002  497    1     mtd6
+  750   4.020   -28.10377    0.00002    0.00002  498    1     mtd11
+  751   4.033   -28.10375    0.00002    0.00002  499    1     mtd12
+  752   4.036   -28.10375    0.00002    0.00002  500    1     mtd7
+  753   4.050   -28.10372    0.00002    0.00002  501    1     mtd8
+  754   4.072   -28.10369    0.00002    0.00002  502    1     mtd9
+  755   4.075   -28.10368    0.00002    0.00002  503    1     mtd4
+  756   4.075   -28.10368    0.00002    0.00002  504    1     mtd10
+  757   4.121   -28.10361    0.00002    0.00002  505    1     mtd7
+  758   4.124   -28.10361    0.00002    0.00002  506    1     mtd10
+  759   4.127   -28.10360    0.00002    0.00002  507    1     mtd12
+  760   4.134   -28.10359    0.00002    0.00003  508    2     mtd8
+  761   4.135   -28.10359    0.00002                          mtd6
+  762   4.136   -28.10359    0.00002    0.00002  509    1     mtd12
+  763   4.147   -28.10357    0.00002    0.00002  510    1     mtd8
+  764   4.159   -28.10355    0.00002    0.00002  511    1     mtd1
+  765   4.163   -28.10354    0.00002    0.00002  512    1     mtd9
+  766   4.165   -28.10354    0.00002    0.00002  513    1     mtd5
+  767   4.173   -28.10353    0.00002    0.00002  514    1     mtd3
+  768   4.190   -28.10350    0.00001    0.00001  515    1     mtd7
+  769   4.203   -28.10348    0.00001    0.00001  516    1     mtd8
+  770   4.208   -28.10347    0.00001    0.00001  517    1     md6
+  771   4.221   -28.10345    0.00001    0.00001  518    1     mtd7
+  772   4.245   -28.10341    0.00001    0.00001  519    1     mtd5
+  773   4.255   -28.10340    0.00001    0.00001  520    1     mtd10
+  774   4.271   -28.10337    0.00001    0.00001  521    1     mtd12
+  775   4.315   -28.10330    0.00001    0.00001  522    1     mtd7
+  776   4.337   -28.10327    0.00001    0.00001  523    1     mtd10
+  777   4.368   -28.10322    0.00001    0.00001  524    1     mtd8
+  778   4.369   -28.10322    0.00001    0.00001  525    1     mtd11
+  779   4.371   -28.10321    0.00001    0.00001  526    1     mtd5
+  780   4.372   -28.10321    0.00001    0.00001  527    1     mtd8
+  781   4.413   -28.10314    0.00001    0.00001  528    1     mtd8
+  782   4.416   -28.10314    0.00001    0.00001  529    1     mtd12
+  783   4.421   -28.10313    0.00001    0.00001  530    1     mtd10
+  784   4.473   -28.10305    0.00001    0.00001  531    1     mtd7
+  785   4.476   -28.10305    0.00001    0.00001  532    1     mtd2
+  786   4.485   -28.10303    0.00001    0.00001  533    1     mtd9
+  787   4.514   -28.10298    0.00001    0.00001  534    1     mtd8
+  788   4.557   -28.10292    0.00001    0.00001  535    1     mtd14
+  789   4.604   -28.10284    0.00001    0.00001  536    1     mtd10
+  790   4.607   -28.10284    0.00001    0.00001  537    2     mtd10
+  791   4.607   -28.10284    0.00001                          mtd7
+  792   4.610   -28.10283    0.00001    0.00001  538    1     mtd12
+  793   4.611   -28.10283    0.00001    0.00001  539    1     mtd10
+  794   4.623   -28.10281    0.00001    0.00001  540    1     mtd5
+  795   4.635   -28.10279    0.00001    0.00001  541    1     mtd12
+  796   4.663   -28.10275    0.00001    0.00001  542    1     mtd13
+  797   4.712   -28.10267    0.00001    0.00001  543    1     mtd7
+  798   4.724   -28.10265    0.00001    0.00001  544    1     mtd14
+  799   4.737   -28.10263    0.00001    0.00001  545    1     mtd8
+  800   4.744   -28.10262    0.00001    0.00001  546    1     mtd8
+  801   4.755   -28.10260    0.00001    0.00001  547    1     mtd8
+  802   4.771   -28.10258    0.00001    0.00001  548    1     mtd8
+  803   4.799   -28.10253    0.00001    0.00001  549    1     mtd8
+  804   4.814   -28.10251    0.00001    0.00001  550    1     mtd7
+  805   4.854   -28.10244    0.00000    0.00000  551    1     mtd7
+  806   4.981   -28.10224    0.00000    0.00000  552    1     mtd8
+  807   5.046   -28.10214    0.00000    0.00000  553    1     mtd10
+  808   5.208   -28.10188    0.00000    0.00000  554    1     mtd8
+  809   5.371   -28.10162    0.00000    0.00000  555    1     gc
+  810   5.372   -28.10162    0.00000    0.00000  556    2     mtd8
+  811   5.373   -28.10161    0.00000                          mtd6
+  812   5.380   -28.10160    0.00000    0.00000  557    1     mtd10
+  813   5.398   -28.10157    0.00000    0.00000  558    1     mtd7
+  814   5.469   -28.10146    0.00000    0.00000  559    1     mtd13
+  815   5.485   -28.10144    0.00000    0.00000  560    1     mtd10
+  816   5.656   -28.10116    0.00000    0.00000  561    1     mtd13
+  817   5.792   -28.10095    0.00000    0.00000  562    1     mtd13
+  818   5.964   -28.10067    0.00000    0.00000  563    1     mtd7
+  819   5.983   -28.10064    0.00000    0.00000  564    2     mtd8
+  820   5.983   -28.10064    0.00000                          mtd12
+  821   5.985   -28.10064    0.00000    0.00000  565    1     mtd6
+T /K                                  :   298.15
+E lowest                              :   -28.11018
+ensemble average energy (kcal)        :    1.076
+ensemble entropy (J/mol K, cal/mol K) :   48.779   11.659
+ensemble free energy (kcal/mol)       :   -3.476
+population of lowest in %             :    5.212
+ number of unique conformers for further calc          565
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 2m :14s
+      multilevel OPT wall time :         0h : 6m :52s
+                  MD wall time :         0h : 1m :49s
+                  GC wall time :         0h : 0m : 9s
+--------------------
+Overall wall time  : 0h :12m :47s
+ 
+ CREST terminated normally.

Structures/AG/out/HHPA.out

@@ -0,0 +1,561 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          21
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.837266      0.0000      0.0000     1    0    0
+   3  O     2.306914    123.8320      0.0000     2    1    0
+   4  O     2.536031    112.4533   -193.7199     2    1    3
+   5  C     2.533688    108.6501   -352.2684     4    2    1
+   6  O     2.306354    121.9898   -187.9923     5    4    2
+   7  C     2.824220    111.8335   -162.3562     5    4    6
+   8  C     2.910039    120.5616   -148.3787     7    5    4
+   9  C     2.888384    113.1098   -285.5777     8    7    5
+  10  C     2.903455    109.6162   -303.6054     9    8    7
+  11  C     2.885931    108.9765    -63.1136    10    9    8
+  12  H     2.100411    111.1092   -176.5467    11   10    9
+  13  H     2.107852    105.9034   -243.6280    11   10   12
+  14  H     2.100091    109.0490   -240.9057    10   11    9
+  15  H     2.101666    110.4815   -240.9966    10   11   14
+  16  H     2.099823    109.4713   -119.6156     9   10    8
+  17  H     2.101612    110.2759   -118.9372     9   10   16
+  18  H     2.099588    111.1589   -235.3026     8    9    7
+  19  H     2.102567    106.8755   -242.8745     8    9   18
+  20  H     2.104685    107.4277   -242.9672     7    8    5
+  21  H     2.100764    117.3064   -304.3024     1    2    3
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.130
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 25 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 2 min 50 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1050
+     Vbias exponent(α)  :    0.80
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 14 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.10
+*Meta-MD 5 finished*
+*Meta-MD 2 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 12 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47245
+ 55 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 56 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 6 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0315
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0158
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0630
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 5 finished*
+*Meta-MD 4 finished*
+*Meta-MD 1 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47248
+ 58 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 59 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 7 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 7 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+*MD 7 finished*
+*MD 2 finished*
+*MD 1 finished*
+*MD 4 finished*
+*MD 5 finished*
+*MD 8 finished*
+*MD 3 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 199 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 7 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 199 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 7 structures remain within     9.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    21
+number of points on xyz files  :     7
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                  7
+ generating pairs ...          27
+ number of clash discarded :          21
+ No new structures from GC.
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 7 jobs to do.
+ 1 2 3 4 5 6 7 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -34.47250
+ 6 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    21
+ number of points on xyz files  :     7
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :     7
+ reference state Etot :  -34.4725002414000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :           6
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -34.47250    0.40676    0.81350    1    2     mtd1
+    2   0.000   -34.47250    0.40675                          mtd8
+    3   0.981   -34.47094    0.07772    0.15544    2    2     md3
+    4   0.981   -34.47094    0.07772                          md7
+    5   1.937   -34.46941    0.01553    0.03105    3    2     mtd2
+    6   1.937   -34.46941    0.01552                          mtd1
+T /K                                  :   298.15
+E lowest                              :   -34.47250
+ensemble average energy (kcal)        :    0.213
+ensemble entropy (J/mol K, cal/mol K) :   10.462    2.500
+ensemble free energy (kcal/mol)       :   -0.745
+population of lowest in %             :   81.350
+ number of unique conformers for further calc            3
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 1m :48s
+      multilevel OPT wall time :         0h : 2m :14s
+                  MD wall time :         0h : 0m :58s
+                  GC wall time :         0h : 0m : 0s
+--------------------
+Overall wall time  : 0h : 5m : 7s
+ 
+ CREST terminated normally.

Structures/AG/out/IPA.out

@@ -0,0 +1,586 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          18
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.632430      0.0000      0.0000     1    0    0
+   3  C     2.632424    120.3510      0.0000     2    1    0
+   4  C     2.659380    120.6704     -0.0067     3    2    1
+   5  C     2.670655    118.7148   -359.9858     4    3    2
+   6  C     2.670635    120.8788     -0.0071     5    4    3
+   7  C     2.834105    122.1229   -180.0059     6    5    4
+   8  O     2.308432    119.2842   -180.0933     7    6    5
+   9  O     2.558793    122.5590   -180.0175     7    6    8
+  10  H     1.820563    124.3604     -0.0617     9    7    6
+  11  H     2.024072    119.5608   -180.0003     5    6    4
+  12  C     2.834109    122.1224   -179.9991     4    5    3
+  13  O     2.308433    119.2835   -180.0980    12    4    5
+  14  O     2.558798    122.5592   -180.0179    12    4   13
+  15  H     1.820546    124.3605     -0.0651    14   12    4
+  16  H     2.046313    120.6746   -180.0098     3    4    2
+  17  H     2.045656    119.8245   -180.0008     2    3    1
+  18  H     2.046306    118.6553   -359.9969     1    2   17
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.407
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 38 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 15 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0900
+     Vbias exponent(α)  :    0.80
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+*Meta-MD 6 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.10
+*Meta-MD 14 finished*
+*Meta-MD 4 finished*
+*Meta-MD 12 finished*
+*Meta-MD 10 finished*
+*Meta-MD 13 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44307
+ 154 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 155 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 17 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+*Meta-MD 2 finished*
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 7 finished*
+*Meta-MD 6 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44310
+ 144 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 145 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 17 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 18 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+*MD 1 finished*
+*MD 4 finished*
+*MD 8 finished*
+*MD 6 finished*
+*MD 5 finished*
+*MD 2 finished*
+*MD 3 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 210 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 20 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    18
+number of points on xyz files  :    20
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 20
+ generating pairs ...         209
+ generated pairs           :         183
+ number of clash discarded :           7
+ average rmsd w.r.t input  : 1.99092
+ sd of ensemble            : 0.67407
+ number of new structures      :          72
+ removed identical structures  :         111
+ writing           72  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 72 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44319
+ 23 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 23 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 20 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44320
+ 14 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    18
+ number of points on xyz files  :    20
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    20
+ reference state Etot :  -36.4431998762000
+ number of doubles removed by rot/RMSD         :           6
+ total number unique points considered further :          14
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -36.44320    0.17496    0.69981    1    4     md6
+    2   0.000   -36.44320    0.17495                          mtd3
+    3   0.000   -36.44320    0.17495                          mtd1
+    4   0.000   -36.44320    0.17495                          mtd4
+    5   0.240   -36.44282    0.11679    0.23315    2    2     mtd3
+    6   0.242   -36.44281    0.11636                          mtd5
+    7   1.354   -36.44104    0.01783    0.03566    3    2     input
+    8   1.354   -36.44104    0.01783                          mtd2
+    9   1.838   -36.44027    0.00789    0.01578    4    2     mtd9
+   10   1.838   -36.44027    0.00789                          mtd13
+   11   2.255   -36.43961    0.00391    0.00781    5    2     gc
+   12   2.255   -36.43961    0.00391                          md8
+   13   2.256   -36.43960    0.00390    0.00779    6    2     mtd12
+   14   2.256   -36.43960    0.00389                          mtd7
+T /K                                  :   298.15
+E lowest                              :   -36.44320
+ensemble average energy (kcal)        :    0.169
+ensemble entropy (J/mol K, cal/mol K) :   16.858    4.029
+ensemble free energy (kcal/mol)       :   -1.201
+population of lowest in %             :   69.981
+ number of unique conformers for further calc            6
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 2m : 3s
+      multilevel OPT wall time :         0h : 4m :15s
+                  MD wall time :         0h : 0m :55s
+                  GC wall time :         0h : 0m :23s
+--------------------
+Overall wall time  : 0h : 7m :41s
+ 
+ CREST terminated normally.

Structures/AG/out/MA.out

@@ -0,0 +1,518 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          11
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.305961      0.0000      0.0000     1    0    0
+   3  O     2.520414    122.4315      0.0000     1    2    0
+   4  C     2.520411    108.4555   -180.0065     3    1    2
+   5  O     2.305970    122.4320   -180.0071     4    3    1
+   6  C     2.827664    113.8488   -179.9841     4    3    5
+   7  C     2.921416    101.9235     -0.0206     6    4    3
+   8  H     2.099640    111.5538   -117.5034     7    6    4
+   9  H     2.099652    111.5537   -124.9195     7    6    8
+  10  H     2.099637    111.5535   -242.4449     6    7    4
+  11  H     2.099644    111.5534   -235.0806     6    7   10
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.098
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 46 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 1 min 32 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0550
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0110
+     Vbias exponent(α)  :    0.10
+*Meta-MD 1 finished*
+*Meta-MD 14 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81926
+ 2 structures remain within    12.00 kcal/mol window
+ This is less than 5% of the initial 686 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -22.81926
+ 2 structures remain within    18.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 3 jobs to do.
+ 1 2 3 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0083
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0165
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0330
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 1 finished*
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81926
+ 2 structures remain within    12.00 kcal/mol window
+ This is less than 5% of the initial 588 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -22.81926
+ 2 structures remain within    18.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 3 jobs to do.
+ 1 2 3 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 1 conformer(s)
+-----------------------------------------------
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+*MD 2 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 49 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 49 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     9.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    11
+number of points on xyz files  :     1
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ Not enough structures to perform GC!
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 1 jobs to do.
+ 1 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -22.81929
+ 1 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    11
+ number of points on xyz files  :     1
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :     1
+ reference state Etot :  -22.8192878251000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :           1
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -22.81929    1.00000    1.00000    1    1     md1
+T /K                                  :   298.15
+E lowest                              :   -22.81929
+ensemble average energy (kcal)        :    0.000
+ensemble entropy (J/mol K, cal/mol K) :   -0.000   -0.000
+ensemble free energy (kcal/mol)       :    0.000
+population of lowest in %             :  100.000
+ number of unique conformers for further calc            1
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 0m :51s
+      multilevel OPT wall time :         0h : 1m :47s
+                  MD wall time :         0h : 0m :11s
+                  GC wall time :         0h : 0m : 0s
+--------------------
+Overall wall time  : 0h : 2m :53s
+ 
+ CREST terminated normally.

Structures/AG/out/MPD.out

@@ -0,0 +1,773 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          16
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.652586      0.0000      0.0000     1    0    0
+   3  H     1.875960    107.1193      0.0000     2    1    0
+   4  C     2.909075    110.8966   -264.1937     1    2    3
+   5  C     2.904393    110.9266    -61.6157     4    1    2
+   6  H     2.098046    110.5841   -300.1519     5    4    1
+   7  H     2.098539    110.4765   -241.1386     5    4    6
+   8  H     2.099992    110.6289   -120.6406     5    4    6
+   9  C     2.911408    110.6432   -237.8829     4    5    1
+  10  O     2.650601    111.1216   -300.8504     9    4    5
+  11  H     1.876151    106.6514   -283.9733    10    9    4
+  12  H     2.100342    108.4766   -238.8086     9   10    4
+  13  H     2.105830    109.5728   -243.7786     9   10   12
+  14  H     2.102648    108.4059   -119.0639     4    9    5
+  15  H     2.099648    109.7038   -118.8567     1    4    2
+  16  H     2.108674    110.8689   -117.4029     1    4   15
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.814
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 4 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 2 min 9 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0800
+     Vbias exponent(α)  :    0.80
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0160
+     Vbias exponent(α)  :    0.10
+*Meta-MD 2 finished*
+*Meta-MD 14 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78590
+ 465 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 466 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 164 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.78
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+*Meta-MD 5 finished*
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0120
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  10 with the settings:
+*Meta-MD 3 finished*
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*Meta-MD 6 finished*
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 2 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78589
+ 405 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 406 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 158 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 200 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+*MD 7 finished*
+*MD 2 finished*
+*MD 8 finished*
+*MD 5 finished*
+*MD 3 finished*
+*MD 4 finished*
+*MD 1 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 392 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 200 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    16
+number of points on xyz files  :   200
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                200
+ generating pairs ...       20099
+  80.0 % done
+ 100.0 % done
+ generated pairs           :       19891
+ number of clash discarded :           9
+ average rmsd w.r.t input  : 2.56860
+ sd of ensemble            : 0.58597
+ number of new structures      :          18
+ removed identical structures  :         482
+ writing           18  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 18 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 10 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 10 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 201 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -21.78597
+ 201 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    16
+ number of points on xyz files  :   201
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   201
+ reference state Etot :  -21.7859734844000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :         201
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -21.78597    0.09738    0.58420    1    6     md5
+    2   0.000   -21.78597    0.09738                          mtd4
+    3   0.000   -21.78597    0.09737                          mtd2
+    4   0.000   -21.78597    0.09737                          mtd1
+    5   0.000   -21.78597    0.09736                          mtd3
+    6   0.000   -21.78597    0.09734                          mtd10
+    7   0.562   -21.78508    0.03773    0.22637    2    6     md3
+    8   0.562   -21.78508    0.03773                          md3
+    9   0.562   -21.78508    0.03773                          mtd9
+   10   0.562   -21.78508    0.03773                          md4
+   11   0.562   -21.78508    0.03773                          mtd9
+   12   0.562   -21.78508    0.03773                          mtd12
+   13   1.506   -21.78357    0.00769    0.04612    3    6     md6
+   14   1.506   -21.78357    0.00769                          mtd3
+   15   1.506   -21.78357    0.00769                          md5
+   16   1.506   -21.78357    0.00769                          mtd2
+   17   1.506   -21.78357    0.00769                          mtd1
+   18   1.506   -21.78357    0.00768                          mtd4
+   19   2.009   -21.78277    0.00329    0.01973    4    6     mtd7
+   20   2.009   -21.78277    0.00329                          mtd10
+   21   2.009   -21.78277    0.00329                          mtd9
+   22   2.009   -21.78277    0.00329                          mtd4
+   23   2.009   -21.78277    0.00329                          mtd1
+   24   2.009   -21.78277    0.00329                          mtd9
+   25   2.175   -21.78251    0.00249    0.00994    5    4     mtd14
+   26   2.175   -21.78251    0.00249                          mtd4
+   27   2.176   -21.78251    0.00248                          mtd12
+   28   2.176   -21.78251    0.00248                          mtd1
+   29   2.176   -21.78251    0.00248    0.00497    6    2     mtd8
+   30   2.176   -21.78251    0.00248                          mtd8
+   31   2.186   -21.78249    0.00244    0.01465    7    6     mtd8
+   32   2.186   -21.78249    0.00244                          mtd8
+   33   2.186   -21.78249    0.00244                          mtd13
+   34   2.186   -21.78249    0.00244                          mtd8
+   35   2.186   -21.78249    0.00244                          mtd10
+   36   2.186   -21.78249    0.00244                          mtd5
+   37   2.204   -21.78246    0.00237    0.01420    8    6     mtd11
+   38   2.204   -21.78246    0.00237                          mtd6
+   39   2.204   -21.78246    0.00237                          mtd14
+   40   2.204   -21.78246    0.00237                          md6
+   41   2.204   -21.78246    0.00237                          mtd11
+   42   2.204   -21.78246    0.00237                          mtd4
+   43   2.247   -21.78239    0.00220    0.00220    9    1     mtd5
+   44   2.334   -21.78225    0.00190    0.01141   10    6     mtd14
+   45   2.334   -21.78225    0.00190                          mtd4
+   46   2.334   -21.78225    0.00190                          md4
+   47   2.334   -21.78225    0.00190                          mtd6
+   48   2.334   -21.78225    0.00190                          mtd1
+   49   2.334   -21.78225    0.00190                          mtd9
+   50   2.525   -21.78195    0.00138    0.00826   11    6     md5
+   51   2.525   -21.78195    0.00138                          mtd2
+   52   2.525   -21.78195    0.00138                          mtd6
+   53   2.525   -21.78195    0.00138                          gc
+   54   2.525   -21.78195    0.00138                          mtd6
+   55   2.526   -21.78195    0.00138                          mtd6
+   56   2.575   -21.78187    0.00127    0.00759   12    6     mtd5
+   57   2.575   -21.78187    0.00127                          mtd9
+   58   2.575   -21.78187    0.00127                          mtd1
+   59   2.575   -21.78187    0.00127                          mtd2
+   60   2.576   -21.78187    0.00127                          mtd11
+   61   2.576   -21.78187    0.00127                          mtd10
+   62   2.654   -21.78174    0.00111    0.00664   13    6     mtd5
+   63   2.654   -21.78174    0.00111                          mtd1
+   64   2.655   -21.78174    0.00111                          mtd1
+   65   2.655   -21.78174    0.00111                          mtd3
+   66   2.655   -21.78174    0.00111                          mtd1
+   67   2.655   -21.78174    0.00111                          mtd7
+   68   2.659   -21.78174    0.00110    0.00659   14    6     mtd6
+   69   2.660   -21.78174    0.00110                          mtd12
+   70   2.660   -21.78174    0.00110                          mtd11
+   71   2.660   -21.78174    0.00110                          mtd4
+   72   2.660   -21.78174    0.00110                          mtd10
+   73   2.660   -21.78173    0.00110                          mtd6
+   74   2.838   -21.78145    0.00081    0.00406   15    5     mtd7
+   75   2.838   -21.78145    0.00081                          mtd12
+   76   2.838   -21.78145    0.00081                          mtd1
+   77   2.839   -21.78145    0.00081                          mtd11
+   78   2.839   -21.78145    0.00081                          mtd8
+   79   2.989   -21.78121    0.00063    0.00378   16    6     mtd10
+   80   2.989   -21.78121    0.00063                          mtd1
+   81   2.989   -21.78121    0.00063                          mtd1
+   82   2.989   -21.78121    0.00063                          mtd5
+   83   2.989   -21.78121    0.00063                          mtd10
+   84   2.989   -21.78121    0.00063                          mtd6
+   85   3.005   -21.78118    0.00061    0.00184   17    3     mtd11
+   86   3.005   -21.78118    0.00061                          mtd6
+   87   3.005   -21.78118    0.00061                          mtd2
+   88   3.011   -21.78118    0.00061    0.00364   18    6     mtd3
+   89   3.011   -21.78118    0.00061                          mtd3
+   90   3.011   -21.78118    0.00061                          mtd11
+   91   3.011   -21.78118    0.00061                          mtd8
+   92   3.011   -21.78118    0.00061                          mtd3
+   93   3.011   -21.78118    0.00061                          mtd11
+   94   3.026   -21.78115    0.00059    0.00355   19    6     mtd7
+   95   3.026   -21.78115    0.00059                          mtd12
+   96   3.026   -21.78115    0.00059                          mtd10
+   97   3.026   -21.78115    0.00059                          mtd2
+   98   3.026   -21.78115    0.00059                          mtd7
+   99   3.026   -21.78115    0.00059                          mtd10
+  100   3.043   -21.78112    0.00058    0.00345   20    6     mtd5
+  101   3.043   -21.78112    0.00058                          mtd7
+  102   3.043   -21.78112    0.00058                          mtd8
+  103   3.043   -21.78112    0.00058                          mtd9
+  104   3.043   -21.78112    0.00058                          mtd7
+  105   3.043   -21.78112    0.00058                          mtd5
+  106   3.049   -21.78111    0.00057    0.00342   21    6     mtd1
+  107   3.049   -21.78111    0.00057                          mtd1
+  108   3.049   -21.78111    0.00057                          mtd3
+  109   3.049   -21.78111    0.00057                          mtd1
+  110   3.049   -21.78111    0.00057                          mtd2
+  111   3.049   -21.78111    0.00057                          mtd6
+  112   3.163   -21.78093    0.00047    0.00282   22    6     mtd4
+  113   3.163   -21.78093    0.00047                          mtd11
+  114   3.163   -21.78093    0.00047                          mtd11
+  115   3.163   -21.78093    0.00047                          mtd4
+  116   3.163   -21.78093    0.00047                          mtd6
+  117   3.164   -21.78093    0.00047                          mtd1
+  118   3.457   -21.78046    0.00029    0.00086   23    3     mtd5
+  119   3.457   -21.78046    0.00029                          mtd7
+  120   3.457   -21.78046    0.00029                          mtd13
+  121   3.505   -21.78039    0.00026    0.00132   24    5     mtd10
+  122   3.505   -21.78039    0.00026                          md3
+  123   3.505   -21.78039    0.00026                          mtd9
+  124   3.505   -21.78039    0.00026                          mtd4
+  125   3.505   -21.78039    0.00026                          mtd12
+  126   3.557   -21.78031    0.00024    0.00145   25    6     mtd9
+  127   3.557   -21.78031    0.00024                          mtd4
+  128   3.557   -21.78030    0.00024                          mtd1
+  129   3.557   -21.78030    0.00024                          mtd6
+  130   3.557   -21.78030    0.00024                          mtd4
+  131   3.558   -21.78030    0.00024                          mtd12
+  132   3.715   -21.78005    0.00019    0.00111   26    6     mtd7
+  133   3.715   -21.78005    0.00019                          mtd2
+  134   3.715   -21.78005    0.00019                          mtd4
+  135   3.715   -21.78005    0.00019                          mtd12
+  136   3.715   -21.78005    0.00019                          mtd5
+  137   3.715   -21.78005    0.00019                          mtd4
+  138   3.768   -21.77997    0.00017    0.00017   27    1     mtd4
+  139   3.769   -21.77997    0.00017    0.00051   28    3     mtd8
+  140   3.769   -21.77997    0.00017                          mtd1
+  141   3.770   -21.77997    0.00017                          mtd2
+  142   3.776   -21.77996    0.00017    0.00017   29    1     mtd14
+  143   3.896   -21.77976    0.00014    0.00055   30    4     mtd6
+  144   3.896   -21.77976    0.00014                          mtd10
+  145   3.896   -21.77976    0.00014                          mtd2
+  146   3.896   -21.77976    0.00014                          mtd11
+  147   3.904   -21.77975    0.00013    0.00054   31    4     mtd8
+  148   3.904   -21.77975    0.00013                          mtd9
+  149   3.904   -21.77975    0.00013                          mtd7
+  150   3.904   -21.77975    0.00013                          mtd8
+  151   3.914   -21.77974    0.00013    0.00013   32    1     mtd8
+  152   3.988   -21.77962    0.00012    0.00058   33    5     mtd11
+  153   3.988   -21.77962    0.00012                          mtd7
+  154   3.988   -21.77962    0.00012                          mtd3
+  155   3.988   -21.77962    0.00012                          mtd6
+  156   3.988   -21.77962    0.00012                          mtd12
+  157   3.993   -21.77961    0.00012    0.00058   34    5     mtd7
+  158   3.993   -21.77961    0.00012                          mtd11
+  159   3.993   -21.77961    0.00012                          mtd8
+  160   3.993   -21.77961    0.00012                          mtd14
+  161   3.994   -21.77961    0.00012                          mtd9
+  162   4.080   -21.77947    0.00010    0.00040   35    4     mtd10
+  163   4.080   -21.77947    0.00010                          mtd9
+  164   4.080   -21.77947    0.00010                          mtd2
+  165   4.081   -21.77947    0.00010                          mtd12
+  166   4.086   -21.77946    0.00010    0.00059   36    6     mtd14
+  167   4.086   -21.77946    0.00010                          mtd8
+  168   4.086   -21.77946    0.00010                          mtd10
+  169   4.086   -21.77946    0.00010                          mtd14
+  170   4.086   -21.77946    0.00010                          mtd10
+  171   4.086   -21.77946    0.00010                          mtd4
+  172   4.091   -21.77945    0.00010    0.00059   37    6     mtd5
+  173   4.091   -21.77945    0.00010                          mtd12
+  174   4.091   -21.77945    0.00010                          mtd7
+  175   4.092   -21.77945    0.00010                          mtd10
+  176   4.092   -21.77945    0.00010                          mtd1
+  177   4.092   -21.77945    0.00010                          mtd7
+  178   4.221   -21.77925    0.00008    0.00039   38    5     mtd12
+  179   4.221   -21.77925    0.00008                          mtd7
+  180   4.221   -21.77925    0.00008                          mtd11
+  181   4.222   -21.77925    0.00008                          mtd7
+  182   4.222   -21.77925    0.00008                          mtd10
+  183   4.315   -21.77910    0.00007    0.00027   39    4     mtd2
+  184   4.315   -21.77910    0.00007                          mtd14
+  185   4.315   -21.77910    0.00007                          mtd3
+  186   4.315   -21.77910    0.00007                          mtd3
+  187   4.501   -21.77880    0.00005    0.00015   40    3     mtd7
+  188   4.501   -21.77880    0.00005                          mtd2
+  189   4.501   -21.77880    0.00005                          mtd2
+  190   4.847   -21.77825    0.00003    0.00008   41    3     gc
+  191   4.847   -21.77825    0.00003                          mtd2
+  192   4.847   -21.77825    0.00003                          mtd12
+  193   5.098   -21.77785    0.00002    0.00007   42    4     mtd14
+  194   5.098   -21.77785    0.00002                          mtd2
+  195   5.098   -21.77785    0.00002                          mtd9
+  196   5.098   -21.77785    0.00002                          mtd14
+  197   5.290   -21.77754    0.00001    0.00004   43    3     mtd2
+  198   5.290   -21.77754    0.00001                          mtd11
+  199   5.291   -21.77754    0.00001                          mtd11
+  200   5.926   -21.77653    0.00000    0.00001   44    2     mtd14
+  201   5.926   -21.77653    0.00000                          mtd10
+T /K                                  :   298.15
+E lowest                              :   -21.78597
+ensemble average energy (kcal)        :    0.560
+ensemble entropy (J/mol K, cal/mol K) :   27.213    6.504
+ensemble free energy (kcal/mol)       :   -1.939
+population of lowest in %             :   58.420
+ number of unique conformers for further calc           44
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 1m : 1s
+      multilevel OPT wall time :         0h : 2m :53s
+                  MD wall time :         0h : 0m :38s
+                  GC wall time :         0h : 0m : 3s
+--------------------
+Overall wall time  : 0h : 4m :46s
+ 
+ CREST terminated normally.

Structures/AG/out/NPG.out

@@ -0,0 +1,963 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          19
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.916916      0.0000      0.0000     1    0    0
+   3  H     2.099674    110.9111      0.0000     2    1    0
+   4  H     2.099687    110.9088   -240.3257     2    1    3
+   5  H     2.100232    110.5978   -120.1664     2    1    3
+   6  C     2.917364    109.5101    -59.8355     1    2    3
+   7  H     2.098969    111.0344    -59.6823     6    1    2
+   8  H     2.099011    111.0238   -240.6083     6    1    7
+   9  H     2.100236    110.5385   -120.3104     6    1    7
+  10  C     2.929215    109.7942   -120.4362     1    6    2
+  11  O     2.654999    111.6970   -298.3735    10    1    6
+  12  H     1.875698    107.1519    -93.0711    11   10    1
+  13  H     2.100654    107.8365   -121.0950    10   11    1
+  14  H     2.108807    110.3632   -115.3109    10   11   13
+  15  C     2.929429    108.4395   -240.0328     1   10    6
+  16  O     2.654740    111.7082   -181.6642    15    1   10
+  17  H     1.875702    107.1488   -267.3655    16   15    1
+  18  H     2.100683    107.8332   -238.9177    15   16    1
+  19  H     2.108791    110.3578   -244.6979    15   16   18
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.706
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 8 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 2 min 15 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0950
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0190
+     Vbias exponent(α)  :    0.10
+*Meta-MD 14 finished*
+*Meta-MD 5 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95335
+ 524 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 525 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 272 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0143
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0285
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0570
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 6 finished*
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95336
+ 415 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 416 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 209 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 375 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 8 finished*
+*MD 6 finished*
+*MD 3 finished*
+*MD 5 finished*
+*MD 1 finished*
+*MD 2 finished*
+*MD 4 finished*
+*MD 7 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 567 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 386 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    19
+number of points on xyz files  :   386
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                386
+ generating pairs ...       74690
+   6.7 % done
+  26.4 % done
+  46.4 % done
+ generated pairs           :       74305
+ number of clash discarded :           0
+ average rmsd w.r.t input  : 2.62429
+ sd of ensemble            : 0.52071
+ number of new structures      :          14
+ removed identical structures  :         486
+ writing           14  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 14 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95342
+ 11 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 11 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 387 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -24.95344
+ 387 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    19
+ number of points on xyz files  :   387
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   387
+ reference state Etot :  -24.9534415275000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :         387
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -24.95344    0.02636    0.84348    1   32     mtd10
+    2   0.000   -24.95344    0.02636                          mtd10
+    3   0.000   -24.95344    0.02636                          md1
+    4   0.000   -24.95344    0.02636                          mtd6
+    5   0.000   -24.95344    0.02636                          mtd6
+    6   0.000   -24.95344    0.02636                          mtd7
+    7   0.000   -24.95344    0.02636                          mtd8
+    8   0.000   -24.95344    0.02636                          mtd12
+    9   0.000   -24.95344    0.02636                          mtd8
+   10   0.000   -24.95344    0.02636                          mtd11
+   11   0.000   -24.95344    0.02636                          mtd7
+   12   0.000   -24.95344    0.02636                          mtd12
+   13   0.000   -24.95344    0.02636                          mtd2
+   14   0.000   -24.95344    0.02636                          mtd7
+   15   0.000   -24.95344    0.02636                          mtd8
+   16   0.000   -24.95344    0.02636                          mtd12
+   17   0.000   -24.95344    0.02636                          mtd8
+   18   0.000   -24.95344    0.02636                          gc
+   19   0.000   -24.95344    0.02636                          mtd5
+   20   0.000   -24.95344    0.02636                          mtd12
+   21   0.000   -24.95344    0.02636                          mtd3
+   22   0.000   -24.95344    0.02636                          mtd12
+   23   0.000   -24.95344    0.02636                          mtd12
+   24   0.000   -24.95344    0.02636                          mtd2
+   25   0.000   -24.95344    0.02636                          md6
+   26   0.000   -24.95344    0.02636                          md1
+   27   0.000   -24.95344    0.02636                          mtd9
+   28   0.000   -24.95344    0.02636                          mtd8
+   29   0.000   -24.95344    0.02636                          mtd7
+   30   0.000   -24.95344    0.02635                          mtd12
+   31   0.000   -24.95344    0.02635                          mtd7
+   32   0.000   -24.95344    0.02635                          mtd4
+   33   0.495   -24.95265    0.01144    0.01144    2    1     mtd5
+   34   1.545   -24.95098    0.00195    0.05651    3   29     mtd11
+   35   1.545   -24.95098    0.00195                          mtd6
+   36   1.545   -24.95098    0.00195                          mtd5
+   37   1.545   -24.95098    0.00195                          md2
+   38   1.545   -24.95098    0.00195                          mtd1
+   39   1.545   -24.95098    0.00195                          mtd9
+   40   1.545   -24.95098    0.00195                          mtd2
+   41   1.545   -24.95098    0.00195                          mtd1
+   42   1.545   -24.95098    0.00195                          md3
+   43   1.545   -24.95098    0.00195                          mtd1
+   44   1.545   -24.95098    0.00195                          mtd4
+   45   1.545   -24.95098    0.00195                          mtd11
+   46   1.545   -24.95098    0.00195                          mtd5
+   47   1.545   -24.95098    0.00195                          mtd7
+   48   1.545   -24.95098    0.00195                          mtd7
+   49   1.545   -24.95098    0.00195                          mtd12
+   50   1.545   -24.95098    0.00195                          mtd9
+   51   1.545   -24.95098    0.00195                          mtd7
+   52   1.545   -24.95098    0.00195                          mtd4
+   53   1.545   -24.95098    0.00195                          md4
+   54   1.545   -24.95098    0.00195                          mtd8
+   55   1.545   -24.95098    0.00195                          mtd10
+   56   1.545   -24.95098    0.00195                          md2
+   57   1.545   -24.95098    0.00195                          mtd1
+   58   1.545   -24.95098    0.00195                          mtd11
+   59   1.545   -24.95098    0.00195                          mtd8
+   60   1.545   -24.95098    0.00195                          mtd7
+   61   1.545   -24.95098    0.00195                          mtd4
+   62   1.545   -24.95098    0.00195                          mtd5
+   63   1.799   -24.95057    0.00127    0.03933    4   31     mtd2
+   64   1.799   -24.95057    0.00127                          mtd10
+   65   1.799   -24.95057    0.00127                          mtd1
+   66   1.799   -24.95057    0.00127                          mtd5
+   67   1.799   -24.95057    0.00127                          mtd3
+   68   1.799   -24.95057    0.00127                          mtd5
+   69   1.799   -24.95057    0.00127                          mtd2
+   70   1.799   -24.95057    0.00127                          mtd4
+   71   1.799   -24.95057    0.00127                          mtd7
+   72   1.799   -24.95057    0.00127                          mtd7
+   73   1.799   -24.95057    0.00127                          mtd9
+   74   1.799   -24.95057    0.00127                          md2
+   75   1.799   -24.95057    0.00127                          mtd6
+   76   1.799   -24.95057    0.00127                          mtd6
+   77   1.799   -24.95057    0.00127                          mtd4
+   78   1.799   -24.95057    0.00127                          gc
+   79   1.799   -24.95057    0.00127                          mtd2
+   80   1.799   -24.95057    0.00127                          mtd2
+   81   1.799   -24.95057    0.00127                          mtd11
+   82   1.799   -24.95057    0.00127                          mtd11
+   83   1.799   -24.95057    0.00127                          mtd11
+   84   1.799   -24.95057    0.00127                          mtd5
+   85   1.799   -24.95057    0.00127                          mtd9
+   86   1.799   -24.95057    0.00127                          mtd7
+   87   1.799   -24.95057    0.00127                          mtd6
+   88   1.799   -24.95057    0.00127                          mtd4
+   89   1.799   -24.95057    0.00127                          mtd12
+   90   1.799   -24.95057    0.00127                          mtd11
+   91   1.799   -24.95057    0.00127                          mtd5
+   92   1.799   -24.95057    0.00127                          gc
+   93   1.799   -24.95057    0.00127                          mtd2
+   94   2.485   -24.94948    0.00040    0.00918    5   23     mtd3
+   95   2.485   -24.94948    0.00040                          mtd1
+   96   2.485   -24.94948    0.00040                          mtd12
+   97   2.485   -24.94948    0.00040                          mtd7
+   98   2.485   -24.94948    0.00040                          mtd11
+   99   2.485   -24.94948    0.00040                          mtd14
+  100   2.485   -24.94948    0.00040                          mtd12
+  101   2.485   -24.94948    0.00040                          mtd14
+  102   2.485   -24.94948    0.00040                          mtd4
+  103   2.485   -24.94948    0.00040                          md8
+  104   2.485   -24.94948    0.00040                          mtd2
+  105   2.485   -24.94948    0.00040                          mtd3
+  106   2.485   -24.94948    0.00040                          mtd9
+  107   2.485   -24.94948    0.00040                          mtd8
+  108   2.485   -24.94948    0.00040                          md2
+  109   2.485   -24.94948    0.00040                          mtd12
+  110   2.485   -24.94948    0.00040                          mtd13
+  111   2.485   -24.94948    0.00040                          md8
+  112   2.485   -24.94948    0.00040                          mtd1
+  113   2.485   -24.94948    0.00040                          mtd11
+  114   2.485   -24.94948    0.00040                          mtd10
+  115   2.485   -24.94948    0.00040                          mtd10
+  116   2.486   -24.94948    0.00040                          mtd10
+  117   2.536   -24.94940    0.00037    0.00805    6   22     mtd3
+  118   2.536   -24.94940    0.00037                          mtd8
+  119   2.536   -24.94940    0.00037                          mtd3
+  120   2.536   -24.94940    0.00037                          mtd11
+  121   2.536   -24.94940    0.00037                          mtd1
+  122   2.536   -24.94940    0.00037                          mtd3
+  123   2.536   -24.94940    0.00037                          mtd8
+  124   2.536   -24.94940    0.00037                          mtd8
+  125   2.536   -24.94940    0.00037                          mtd3
+  126   2.536   -24.94940    0.00037                          mtd14
+  127   2.536   -24.94940    0.00037                          mtd4
+  128   2.536   -24.94940    0.00037                          mtd7
+  129   2.536   -24.94940    0.00037                          mtd8
+  130   2.536   -24.94940    0.00037                          mtd9
+  131   2.536   -24.94940    0.00037                          mtd4
+  132   2.536   -24.94940    0.00037                          mtd3
+  133   2.536   -24.94940    0.00037                          md8
+  134   2.536   -24.94940    0.00037                          mtd4
+  135   2.536   -24.94940    0.00037                          mtd5
+  136   2.536   -24.94940    0.00037                          mtd3
+  137   2.537   -24.94940    0.00037                          mtd1
+  138   2.537   -24.94940    0.00037                          mtd3
+  139   2.604   -24.94929    0.00033    0.00490    7   15     mtd6
+  140   2.604   -24.94929    0.00033                          mtd1
+  141   2.604   -24.94929    0.00033                          mtd6
+  142   2.604   -24.94929    0.00033                          mtd11
+  143   2.604   -24.94929    0.00033                          mtd4
+  144   2.604   -24.94929    0.00033                          mtd10
+  145   2.604   -24.94929    0.00033                          mtd11
+  146   2.604   -24.94929    0.00033                          mtd6
+  147   2.604   -24.94929    0.00033                          mtd2
+  148   2.604   -24.94929    0.00033                          mtd11
+  149   2.604   -24.94929    0.00033                          mtd9
+  150   2.604   -24.94929    0.00033                          mtd9
+  151   2.604   -24.94929    0.00033                          mtd2
+  152   2.604   -24.94929    0.00033                          mtd3
+  153   2.604   -24.94929    0.00033                          md8
+  154   2.870   -24.94887    0.00021    0.01113    8   58     mtd5
+  155   2.870   -24.94887    0.00021                          mtd1
+  156   2.870   -24.94887    0.00021                          mtd1
+  157   2.870   -24.94887    0.00021                          mtd1
+  158   2.870   -24.94887    0.00021                          mtd5
+  159   2.870   -24.94887    0.00021                          mtd4
+  160   2.870   -24.94887    0.00021                          mtd10
+  161   2.870   -24.94887    0.00021                          mtd1
+  162   2.870   -24.94887    0.00021                          md2
+  163   2.870   -24.94887    0.00021                          mtd3
+  164   2.870   -24.94887    0.00021                          mtd4
+  165   2.870   -24.94887    0.00021                          mtd8
+  166   2.870   -24.94887    0.00021                          mtd11
+  167   2.870   -24.94887    0.00021                          mtd8
+  168   2.870   -24.94887    0.00021                          mtd9
+  169   2.870   -24.94887    0.00021                          mtd5
+  170   2.870   -24.94887    0.00021                          mtd12
+  171   2.870   -24.94887    0.00021                          mtd11
+  172   2.870   -24.94887    0.00021                          mtd4
+  173   2.870   -24.94887    0.00021                          mtd10
+  174   2.870   -24.94887    0.00021                          mtd2
+  175   2.870   -24.94887    0.00021                          mtd7
+  176   2.870   -24.94887    0.00021                          mtd8
+  177   2.870   -24.94887    0.00021                          mtd1
+  178   2.870   -24.94887    0.00021                          mtd4
+  179   2.871   -24.94887    0.00021                          mtd3
+  180   2.871   -24.94887    0.00021                          mtd4
+  181   2.966   -24.94872    0.00018                          md8
+  182   2.966   -24.94872    0.00018                          mtd1
+  183   2.966   -24.94872    0.00018                          mtd1
+  184   2.966   -24.94872    0.00018                          mtd10
+  185   2.966   -24.94872    0.00018                          mtd14
+  186   2.966   -24.94872    0.00018                          mtd12
+  187   2.966   -24.94872    0.00018                          mtd7
+  188   2.966   -24.94872    0.00018                          mtd8
+  189   2.966   -24.94872    0.00018                          mtd8
+  190   2.966   -24.94872    0.00018                          mtd1
+  191   2.966   -24.94872    0.00018                          mtd1
+  192   2.966   -24.94872    0.00018                          mtd5
+  193   2.966   -24.94872    0.00018                          mtd8
+  194   2.966   -24.94872    0.00018                          mtd2
+  195   2.966   -24.94872    0.00018                          mtd9
+  196   2.966   -24.94872    0.00018                          mtd8
+  197   2.966   -24.94872    0.00018                          mtd14
+  198   2.966   -24.94872    0.00018                          mtd12
+  199   2.966   -24.94872    0.00018                          mtd14
+  200   2.966   -24.94872    0.00018                          mtd10
+  201   2.966   -24.94872    0.00018                          mtd4
+  202   2.966   -24.94872    0.00018                          mtd5
+  203   2.966   -24.94872    0.00018                          mtd5
+  204   2.966   -24.94872    0.00018                          mtd14
+  205   2.966   -24.94872    0.00018                          mtd7
+  206   2.966   -24.94872    0.00018                          mtd7
+  207   2.966   -24.94872    0.00018                          md6
+  208   2.966   -24.94872    0.00018                          mtd8
+  209   2.966   -24.94871    0.00018                          mtd3
+  210   2.966   -24.94871    0.00018                          mtd14
+  211   2.966   -24.94871    0.00018                          mtd13
+  212   2.877   -24.94886    0.00021    0.00597    9   29     mtd7
+  213   2.877   -24.94886    0.00021                          mtd2
+  214   2.877   -24.94886    0.00021                          mtd9
+  215   2.877   -24.94886    0.00021                          mtd1
+  216   2.877   -24.94886    0.00021                          md2
+  217   2.877   -24.94886    0.00021                          mtd9
+  218   2.877   -24.94886    0.00021                          mtd10
+  219   2.877   -24.94886    0.00021                          mtd7
+  220   2.877   -24.94886    0.00021                          mtd12
+  221   2.877   -24.94886    0.00021                          mtd10
+  222   2.877   -24.94886    0.00021                          mtd4
+  223   2.877   -24.94886    0.00021                          mtd10
+  224   2.877   -24.94886    0.00021                          mtd8
+  225   2.877   -24.94886    0.00021                          mtd7
+  226   2.877   -24.94886    0.00021                          mtd5
+  227   2.877   -24.94886    0.00021                          mtd2
+  228   2.877   -24.94886    0.00021                          mtd12
+  229   2.877   -24.94886    0.00021                          md6
+  230   2.877   -24.94886    0.00021                          mtd7
+  231   2.877   -24.94886    0.00021                          mtd2
+  232   2.877   -24.94886    0.00021                          md6
+  233   2.877   -24.94886    0.00021                          mtd7
+  234   2.877   -24.94886    0.00021                          mtd10
+  235   2.877   -24.94886    0.00021                          mtd7
+  236   2.877   -24.94886    0.00021                          mtd12
+  237   2.877   -24.94886    0.00021                          mtd12
+  238   2.877   -24.94886    0.00021                          mtd13
+  239   2.877   -24.94886    0.00021                          mtd7
+  240   2.877   -24.94886    0.00021                          gc
+  241   3.136   -24.94844    0.00013    0.00373   10   28     mtd2
+  242   3.136   -24.94844    0.00013                          mtd9
+  243   3.136   -24.94844    0.00013                          mtd9
+  244   3.136   -24.94844    0.00013                          mtd9
+  245   3.136   -24.94844    0.00013                          mtd14
+  246   3.136   -24.94844    0.00013                          mtd14
+  247   3.136   -24.94844    0.00013                          mtd2
+  248   3.136   -24.94844    0.00013                          mtd1
+  249   3.136   -24.94844    0.00013                          mtd4
+  250   3.136   -24.94844    0.00013                          mtd5
+  251   3.136   -24.94844    0.00013                          mtd4
+  252   3.136   -24.94844    0.00013                          md2
+  253   3.136   -24.94844    0.00013                          mtd1
+  254   3.136   -24.94844    0.00013                          mtd8
+  255   3.136   -24.94844    0.00013                          mtd9
+  256   3.136   -24.94844    0.00013                          mtd4
+  257   3.136   -24.94844    0.00013                          mtd1
+  258   3.136   -24.94844    0.00013                          mtd4
+  259   3.136   -24.94844    0.00013                          mtd5
+  260   3.136   -24.94844    0.00013                          mtd2
+  261   3.136   -24.94844    0.00013                          mtd11
+  262   3.136   -24.94844    0.00013                          mtd4
+  263   3.136   -24.94844    0.00013                          mtd10
+  264   3.136   -24.94844    0.00013                          mtd10
+  265   3.136   -24.94844    0.00013                          mtd4
+  266   3.136   -24.94844    0.00013                          mtd12
+  267   3.136   -24.94844    0.00013                          mtd10
+  268   3.136   -24.94844    0.00013                          mtd11
+  269   3.184   -24.94837    0.00012    0.00061   11    5     mtd11
+  270   3.184   -24.94837    0.00012                          mtd11
+  271   3.184   -24.94837    0.00012                          mtd11
+  272   3.184   -24.94837    0.00012                          mtd7
+  273   3.184   -24.94837    0.00012                          mtd11
+  274   3.308   -24.94817    0.00010    0.00080   12    8     mtd1
+  275   3.308   -24.94817    0.00010                          mtd10
+  276   3.308   -24.94817    0.00010                          mtd4
+  277   3.308   -24.94817    0.00010                          mtd13
+  278   3.308   -24.94817    0.00010                          mtd5
+  279   3.308   -24.94817    0.00010                          mtd5
+  280   3.308   -24.94817    0.00010                          mtd11
+  281   3.309   -24.94817    0.00010                          mtd11
+  282   3.438   -24.94796    0.00008    0.00128   13   16     mtd10
+  283   3.438   -24.94796    0.00008                          mtd3
+  284   3.439   -24.94796    0.00008                          md7
+  285   3.439   -24.94796    0.00008                          mtd11
+  286   3.439   -24.94796    0.00008                          mtd8
+  287   3.439   -24.94796    0.00008                          mtd8
+  288   3.439   -24.94796    0.00008                          md4
+  289   3.439   -24.94796    0.00008                          mtd7
+  290   3.439   -24.94796    0.00008                          mtd3
+  291   3.439   -24.94796    0.00008                          mtd9
+  292   3.439   -24.94796    0.00008                          mtd10
+  293   3.439   -24.94796    0.00008                          mtd5
+  294   3.439   -24.94796    0.00008                          mtd3
+  295   3.439   -24.94796    0.00008                          mtd8
+  296   3.439   -24.94796    0.00008                          mtd10
+  297   3.439   -24.94796    0.00008                          mtd13
+  298   3.492   -24.94788    0.00007    0.00153   14   21     mtd3
+  299   3.492   -24.94788    0.00007                          mtd7
+  300   3.492   -24.94788    0.00007                          mtd2
+  301   3.492   -24.94788    0.00007                          mtd5
+  302   3.492   -24.94788    0.00007                          mtd4
+  303   3.492   -24.94788    0.00007                          mtd11
+  304   3.492   -24.94788    0.00007                          mtd11
+  305   3.492   -24.94788    0.00007                          mtd4
+  306   3.492   -24.94788    0.00007                          mtd14
+  307   3.492   -24.94788    0.00007                          mtd8
+  308   3.492   -24.94788    0.00007                          mtd14
+  309   3.492   -24.94788    0.00007                          mtd8
+  310   3.492   -24.94788    0.00007                          mtd10
+  311   3.492   -24.94788    0.00007                          mtd14
+  312   3.492   -24.94788    0.00007                          mtd1
+  313   3.492   -24.94788    0.00007                          mtd8
+  314   3.492   -24.94788    0.00007                          mtd10
+  315   3.492   -24.94788    0.00007                          mtd10
+  316   3.492   -24.94788    0.00007                          md8
+  317   3.492   -24.94788    0.00007                          mtd1
+  318   3.492   -24.94788    0.00007                          mtd14
+  319   3.537   -24.94781    0.00007    0.00081   15   12     mtd9
+  320   3.537   -24.94781    0.00007                          mtd7
+  321   3.537   -24.94781    0.00007                          mtd13
+  322   3.537   -24.94781    0.00007                          mtd11
+  323   3.537   -24.94781    0.00007                          mtd7
+  324   3.537   -24.94781    0.00007                          mtd10
+  325   3.537   -24.94781    0.00007                          mtd5
+  326   3.537   -24.94780    0.00007                          mtd4
+  327   3.537   -24.94780    0.00007                          mtd7
+  328   3.538   -24.94780    0.00007                          mtd11
+  329   3.538   -24.94780    0.00007                          mtd6
+  330   3.539   -24.94780    0.00007                          mtd11
+  331   3.897   -24.94723    0.00004    0.00059   16   16     mtd8
+  332   3.897   -24.94723    0.00004                          mtd4
+  333   3.897   -24.94723    0.00004                          mtd7
+  334   3.897   -24.94723    0.00004                          mtd10
+  335   3.897   -24.94723    0.00004                          md7
+  336   3.897   -24.94723    0.00004                          mtd5
+  337   3.897   -24.94723    0.00004                          mtd9
+  338   3.897   -24.94723    0.00004                          mtd4
+  339   3.897   -24.94723    0.00004                          mtd4
+  340   3.897   -24.94723    0.00004                          mtd10
+  341   3.897   -24.94723    0.00004                          mtd1
+  342   3.897   -24.94723    0.00004                          mtd11
+  343   3.897   -24.94723    0.00004                          mtd8
+  344   3.897   -24.94723    0.00004                          mtd4
+  345   3.897   -24.94723    0.00004                          mtd3
+  346   3.898   -24.94723    0.00004                          mtd5
+  347   3.979   -24.94710    0.00003    0.00019   17    6     mtd4
+  348   3.979   -24.94710    0.00003                          mtd9
+  349   3.979   -24.94710    0.00003                          mtd1
+  350   3.979   -24.94710    0.00003                          md2
+  351   3.979   -24.94710    0.00003                          mtd7
+  352   3.979   -24.94710    0.00003                          mtd4
+  353   4.342   -24.94652    0.00002    0.00026   18   15     mtd9
+  354   4.342   -24.94652    0.00002                          mtd6
+  355   4.342   -24.94652    0.00002                          mtd9
+  356   4.342   -24.94652    0.00002                          mtd8
+  357   4.342   -24.94652    0.00002                          mtd2
+  358   4.342   -24.94652    0.00002                          mtd11
+  359   4.342   -24.94652    0.00002                          mtd11
+  360   4.342   -24.94652    0.00002                          mtd13
+  361   4.342   -24.94652    0.00002                          mtd8
+  362   4.342   -24.94652    0.00002                          mtd9
+  363   4.342   -24.94652    0.00002                          mtd9
+  364   4.342   -24.94652    0.00002                          mtd11
+  365   4.342   -24.94652    0.00002                          mtd6
+  366   4.343   -24.94652    0.00002                          mtd8
+  367   4.343   -24.94652    0.00002                          mtd3
+  368   4.503   -24.94627    0.00001    0.00016   19   12     md4
+  369   4.503   -24.94627    0.00001                          mtd10
+  370   4.503   -24.94627    0.00001                          mtd1
+  371   4.503   -24.94627    0.00001                          mtd7
+  372   4.503   -24.94627    0.00001                          mtd1
+  373   4.503   -24.94627    0.00001                          mtd14
+  374   4.503   -24.94627    0.00001                          mtd14
+  375   4.503   -24.94627    0.00001                          mtd11
+  376   4.503   -24.94627    0.00001                          mtd7
+  377   4.503   -24.94627    0.00001                          mtd5
+  378   4.503   -24.94627    0.00001                          mtd14
+  379   4.503   -24.94627    0.00001                          mtd1
+  380   4.921   -24.94560    0.00001    0.00003   20    4     mtd4
+  381   4.921   -24.94560    0.00001                          mtd9
+  382   4.921   -24.94560    0.00001                          mtd4
+  383   4.921   -24.94560    0.00001                          mtd9
+  384   4.967   -24.94553    0.00001    0.00002   21    4     md8
+  385   4.967   -24.94553    0.00001                          md7
+  386   4.967   -24.94553    0.00001                          mtd4
+  387   4.967   -24.94553    0.00001                          mtd10
+T /K                                  :   298.15
+E lowest                              :   -24.95344
+ensemble average energy (kcal)        :    0.303
+ensemble entropy (J/mol K, cal/mol K) :   34.485    8.242
+ensemble free energy (kcal/mol)       :   -2.457
+population of lowest in %             :   84.348
+ number of unique conformers for further calc           21
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 1m :14s
+      multilevel OPT wall time :         0h : 4m :31s
+                  MD wall time :         0h : 1m : 1s
+                  GC wall time :         0h : 0m : 3s
+--------------------
+Overall wall time  : 0h : 7m :34s
+ 
+ CREST terminated normally.

Structures/AG/out/PA.out

@@ -0,0 +1,582 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          18
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.631033      0.0000      0.0000     1    0    0
+   3  C     2.622763    120.1656      0.0000     2    1    0
+   4  C     2.631492    120.1806   -358.9140     3    2    1
+   5  C     2.670842    121.2494     -0.3820     4    3    2
+   6  C     2.715152    118.4990     -1.5337     5    4    3
+   7  C     2.833338    124.6644   -175.5852     6    5    4
+   8  O     2.308653    119.3798   -156.2137     7    6    5
+   9  O     2.553432    121.9023   -171.1593     7    6    8
+  10  H     1.826156    122.3417   -350.9743     9    7    6
+  11  C     2.834206    124.3441   -176.3604     5    6    4
+  12  O     2.311710    119.7569   -170.6858    11    5    6
+  13  O     2.549444    121.1969   -173.5561    11    5   12
+  14  H     1.828983    121.2868   -182.9430    13   11    5
+  15  H     2.046638    120.6503   -178.3476     4    5    3
+  16  H     2.045819    119.9319   -179.0530     3    4    2
+  17  H     2.045722    119.8922   -180.6423     2    3    1
+  18  H     2.047016    118.2324     -0.9022     1    2   17
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.407
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 36 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 11 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0900
+     Vbias exponent(α)  :    0.80
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+*Meta-MD 4 finished*
+*Meta-MD 13 finished*
+*Meta-MD 8 finished*
+*Meta-MD 12 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.45994
+ 94 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 95 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 7 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+*Meta-MD 7 finished*
+*Meta-MD 6 finished*
+*Meta-MD 2 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.45997
+ 31 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 32 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 9 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 11 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+*MD 1 finished*
+*MD 5 finished*
+*MD 3 finished*
+*MD 8 finished*
+*MD 2 finished*
+*MD 4 finished*
+*MD 6 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 203 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 14 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    18
+number of points on xyz files  :    14
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 14
+ generating pairs ...         104
+ generated pairs           :          53
+ number of clash discarded :          38
+ average rmsd w.r.t input  : 1.61969
+ sd of ensemble            : 0.36121
+ number of new structures      :          20
+ removed identical structures  :          33
+ writing           20  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 20 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.45997
+ 18 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 18 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 14 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.46000
+ 10 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    18
+ number of points on xyz files  :    14
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    14
+ reference state Etot :  -36.4599961923000
+ number of doubles removed by rot/RMSD         :           4
+ total number unique points considered further :          10
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -36.46000    0.17421    0.69678    1    4     md5
+    2   0.000   -36.46000    0.17420                          mtd11
+    3   0.000   -36.46000    0.17419                          input
+    4   0.000   -36.46000    0.17418                          mtd4
+    5   0.346   -36.45944    0.09716    0.19432    2    2     md3
+    6   0.346   -36.45944    0.09715                          mtd7
+    7   0.707   -36.45887    0.05285    0.10567    3    2     mtd5
+    8   0.708   -36.45887    0.05282                          md1
+    9   2.774   -36.45558    0.00162    0.00324    4    2     md8
+   10   2.774   -36.45558    0.00162                          mtd14
+T /K                                  :   298.15
+E lowest                              :   -36.46000
+ensemble average energy (kcal)        :    0.151
+ensemble entropy (J/mol K, cal/mol K) :   16.648    3.979
+ensemble free energy (kcal/mol)       :   -1.186
+population of lowest in %             :   69.678
+ number of unique conformers for further calc            4
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 2m :10s
+      multilevel OPT wall time :         0h : 3m :48s
+                  MD wall time :         0h : 1m : 5s
+                  GC wall time :         0h : 0m : 6s
+--------------------
+Overall wall time  : 0h : 7m :17s
+ 
+ CREST terminated normally.

Structures/AG/out/SA.out

@@ -0,0 +1,750 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          14
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.306810      0.0000      0.0000     1    0    0
+   3  O     2.552130    119.4252      0.0000     1    2    0
+   4  H     1.827710    121.5035   -181.5659     3    1    2
+   5  C     2.845643    120.7668   -179.2223     1    3    2
+   6  C     2.897798    111.1190    -62.4123     5    1    3
+   7  C     2.845666    111.1164   -179.2452     6    5    1
+   8  O     2.306795    119.8041   -241.6386     7    6    5
+   9  O     2.552142    120.7665   -180.7717     7    6    8
+  10  H     1.827703    121.5039     -0.7938     9    7    6
+  11  H     2.098886    108.5049   -238.2542     6    7    5
+  12  H     2.103131    109.4429   -241.8917     6    7   11
+  13  H     2.098915    110.5536   -120.5417     5    6    1
+  14  H     2.103124    108.7752   -118.9139     5    6   13
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.999
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 57 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 1 min 55 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0700
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   9 with the settings:
+*Meta-MD 4 finished*
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0140
+     Vbias exponent(α)  :    0.10
+*Meta-MD 6 finished*
+*Meta-MD 14 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.90695
+ 260 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 261 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.90765
+ 15 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 3 finished*
+*Meta-MD 4 finished*
+*Meta-MD 5 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91099
+ 385 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 386 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91143
+ 8 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 386 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -27.91143
+ 34 structures remain within     9.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00379 Eh or    2.37683kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  3
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0210
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD   9 with the settings:
+*Meta-MD 6 finished*
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0105
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 1 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0420
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 3 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91129
+ 433 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 434 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91143
+ 49 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -27.91143
+ 53 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+*MD 5 finished*
+*MD 6 finished*
+*MD 4 finished*
+*MD 1 finished*
+*MD 8 finished*
+*MD 2 finished*
+*MD 3 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 245 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91144
+ 54 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    14
+number of points on xyz files  :    54
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 54
+ generating pairs ...        1484
+ generated pairs           :        1151
+ number of clash discarded :         280
+ average rmsd w.r.t input  : 2.47656
+ sd of ensemble            : 0.61662
+ number of new structures      :         196
+ removed identical structures  :         304
+ writing          196  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 196 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91137
+ 146 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 146 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91144
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 59 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -27.91144
+ 34 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    14
+ number of points on xyz files  :    59
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    59
+ reference state Etot :  -27.9114351490000
+ number of doubles removed by rot/RMSD         :          25
+ total number unique points considered further :          34
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -27.91144    0.15994    0.31987    1    2     md8
+    2   0.000   -27.91144    0.15993                          md1
+    3   0.280   -27.91099    0.09977    0.19953    2    2     md5
+    4   0.280   -27.91099    0.09976                          gc
+    5   0.552   -27.91056    0.06309    0.06309    3    1     md3
+    6   1.021   -27.90981    0.02857    0.11424    4    4     mtd3
+    7   1.022   -27.90981    0.02856                          mtd11
+    8   1.022   -27.90981    0.02856                          md8
+    9   1.022   -27.90981    0.02856                          mtd11
+   10   1.114   -27.90966    0.02444    0.09771    5    4     gc
+   11   1.114   -27.90966    0.02443                          mtd8
+   12   1.114   -27.90966    0.02443                          mtd3
+   13   1.115   -27.90966    0.02441                          mtd11
+   14   1.310   -27.90935    0.01756    0.07024    6    4     mtd5
+   15   1.310   -27.90935    0.01756                          gc
+   16   1.310   -27.90935    0.01756                          gc
+   17   1.310   -27.90935    0.01756                          mtd6
+   18   1.449   -27.90913    0.01390    0.02779    7    2     mtd4
+   19   1.449   -27.90913    0.01390                          mtd3
+   20   1.545   -27.90897    0.01182    0.04726    8    4     mtd9
+   21   1.545   -27.90897    0.01181                          mtd7
+   22   1.545   -27.90897    0.01181                          mtd8
+   23   1.545   -27.90897    0.01181                          mtd2
+   24   1.631   -27.90884    0.01022    0.01022    9    1     mtd3
+   25   1.735   -27.90867    0.00857    0.01708   10    2     mtd4
+   26   1.740   -27.90866    0.00850                          gc
+   27   1.800   -27.90857    0.00768    0.00768   11    1     gc
+   28   2.070   -27.90814    0.00487    0.00974   12    2     md7
+   29   2.070   -27.90814    0.00487                          mtd6
+   30   2.197   -27.90793    0.00393    0.00393   13    1     gc
+   31   2.377   -27.90765    0.00290    0.01162   14    4     mtd10
+   32   2.377   -27.90765    0.00290                          mtd8
+   33   2.377   -27.90765    0.00290                          mtd12
+   34   2.377   -27.90765    0.00290                          mtd8
+T /K                                  :   298.15
+E lowest                              :   -27.91144
+ensemble average energy (kcal)        :    0.638
+ensemble entropy (J/mol K, cal/mol K) :   24.187    5.781
+ensemble free energy (kcal/mol)       :   -1.724
+population of lowest in %             :   31.987
+ number of unique conformers for further calc           14
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 1s
+                 MTD wall time :         0h : 1m :36s
+      multilevel OPT wall time :         0h : 5m : 6s
+                  MD wall time :         0h : 0m :40s
+                  GC wall time :         0h : 0m :34s
+--------------------
+Overall wall time  : 0h : 8m : 4s
+ 
+ CREST terminated normally.

Structures/AG/out/SEBC.out

@@ -0,0 +1,820 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          32
+ total number of frags :           1
+ Fragment            1
+   1  O     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.550955      0.0000      0.0000     1    0    0
+   3  O     2.309987    120.0312      0.0000     2    1    0
+   4  C     2.837439    119.8681   -180.5138     2    1    3
+   5  C     2.897119    111.0642   -240.6759     4    2    1
+   6  C     2.897658    111.0011   -179.8897     5    4    2
+   7  C     2.897629    111.0388   -179.9503     6    5    4
+   8  C     2.897590    111.0321   -180.2046     7    6    5
+   9  C     2.897620    111.0329   -179.8413     8    7    6
+  10  C     2.897734    111.0355   -180.1969     9    8    7
+  11  C     2.903060    111.0212   -179.8780    10    9    8
+  12  C     2.847434    113.1833   -180.1113    11   10    9
+  13  O     2.311479    120.9456   -359.9793    12   11   10
+  14  O     2.550327    119.2315   -179.9725    12   11   13
+  15  H     1.828867    121.1507   -180.0401    14   12   11
+  16  H     2.100362    108.2460   -121.2140    11   12   10
+  17  H     2.100394    108.2071   -117.6197    11   12   16
+  18  H     2.102541    109.2643   -239.4796    10   11    9
+  19  H     2.102549    109.2190   -240.9604    10   11   18
+  20  H     2.102294    109.2850   -120.6132     9   10    8
+  21  H     2.102298    109.2195   -118.8693     9   10   20
+  22  H     2.102287    109.2816   -239.3748     8    9    7
+  23  H     2.102320    109.2242   -241.1277     8    9   22
+  24  H     2.102294    109.2876   -120.6194     7    8    6
+  25  H     2.102310    109.2174   -118.8727     7    8   24
+  26  H     2.102325    109.2643   -239.3718     6    7    5
+  27  H     2.102342    109.2379   -241.1302     6    7   26
+  28  H     2.102549    109.1380   -239.3613     5    6    4
+  29  H     2.102690    109.3240   -241.1395     5    6   28
+  30  H     2.100714    109.9368   -120.4909     4    5    2
+  31  H     2.101443    109.2564   -119.0050     4    5   30
+  32  H     1.828829    121.1239   -359.7275     1    2    3
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.993
+ t(MTD) / ps    :    13.0
+ Σ(t(MTD)) / ps :   156.0 (+    26.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (13.0 ps) on a single thread: 6 min 52 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 13 min 43 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1600
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0320
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+*Meta-MD 1 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 12 finished*
+*Meta-MD 11 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 1806 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 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1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91019
+ 1127 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 1128 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91347
+ 25 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 1128 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -46.91347
+ 65 structures remain within     9.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 3 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 1548 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91348
+ 310 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 311 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 26 structures remain within     6.00 kcal/mol window
+ 
+ ...............................................
+ A new lower conformer was found!
+ Improved by    0.00024 Eh or    0.15355kcal/mol
+ ...............................................
+ 
+========================================
+            MTD Iteration  3
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0240
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0960
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :    13.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0480
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+*Meta-MD 12 finished*
+*Meta-MD 3 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 1548 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91351
+ 295 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 296 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 17 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 55 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     6.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 6 finished*
+*MD 5 finished*
+*MD 8 finished*
+*MD 1 finished*
+*MD 7 finished*
+*MD 2 finished*
+*MD 4 finished*
+*MD 3 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 567 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 57 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    32
+number of points on xyz files  :    57
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 650
+ reading xyz file ...
+ # in E window                 57
+ generating pairs ...        1652
+ generated pairs           :         705
+ number of clash discarded :         891
+ average rmsd w.r.t input  : 4.28892
+ sd of ensemble            : 0.86251
+ number of new structures      :         704
+ removed identical structures  :           1
+ writing          650  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 650 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91368
+ 106 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 106 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 87 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -46.91371
+ 86 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    32
+ number of points on xyz files  :    87
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    87
+ reference state Etot :  -46.9137121018000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :          86
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -46.91371    0.09143    0.27428    1    3     gc
+    2   0.000   -46.91371    0.09143                          mtd11
+    3   0.000   -46.91371    0.09142                          gc
+    4   0.153   -46.91347    0.07065    0.21187    2    3     md4
+    5   0.153   -46.91347    0.07062                          gc
+    6   0.153   -46.91347    0.07061                          mtd12
+    7   0.481   -46.91295    0.04066    0.22576    3    6     md5
+    8   0.481   -46.91295    0.04066                          gc
+    9   0.551   -46.91283    0.03612                          gc
+   10   0.551   -46.91283    0.03611                          md2
+   11   0.551   -46.91283    0.03610                          gc
+   12   0.551   -46.91283    0.03610                          mtd12
+   13   0.577   -46.91279    0.03455    0.03455    4    1     gc
+   14   0.719   -46.91257    0.02720    0.08159    5    3     gc
+   15   0.719   -46.91257    0.02720                          md7
+   16   0.719   -46.91257    0.02719                          gc
+   17   1.038   -46.91206    0.01588    0.06347    6    4     gc
+   18   1.038   -46.91206    0.01587                          md2
+   19   1.039   -46.91206    0.01587                          gc
+   20   1.039   -46.91206    0.01585                          mtd5
+   21   1.149   -46.91188    0.01317    0.02634    7    2     mtd14
+   22   1.149   -46.91188    0.01316                          md6
+   23   1.185   -46.91182    0.01239    0.01239    8    1     mtd3
+   24   1.209   -46.91179    0.01191    0.02352    9    2     mtd5
+   25   1.224   -46.91176    0.01161                          gc
+   26   1.453   -46.91140    0.00789    0.01579   10    2     mtd10
+   27   1.453   -46.91140    0.00789                          gc
+   28   1.890   -46.91070    0.00378    0.00754   11    2     gc
+   29   1.891   -46.91070    0.00377                          gc
+   30   1.891   -46.91070    0.00377    0.00377   12    1     gc
+   31   2.086   -46.91039    0.00271    0.00543   13    2     gc
+   32   2.086   -46.91039    0.00271                          mtd8
+   33   2.272   -46.91009    0.00198    0.00198   14    1     mtd11
+   34   2.307   -46.91004    0.00187    0.00187   15    1     mtd7
+   35   2.310   -46.91003    0.00186    0.00186   16    1     mtd2
+   36   2.456   -46.90980    0.00145    0.00420   17    3     gc
+   37   2.481   -46.90976    0.00139                          mtd2
+   38   2.498   -46.90973    0.00135                          gc
+   39   2.816   -46.90922    0.00079    0.00158   18    2     mtd14
+   40   2.816   -46.90922    0.00079                          gc
+   41   3.216   -46.90859    0.00040    0.00040   19    1     gc
+   42   3.254   -46.90853    0.00038    0.00038   20    1     mtd9
+   43   3.412   -46.90827    0.00029    0.00029   21    1     mtd6
+   44   4.004   -46.90733    0.00011    0.00021   22    2     gc
+   45   4.004   -46.90733    0.00011                          gc
+   46   4.098   -46.90718    0.00009    0.00009   23    1     mtd12
+   47   4.174   -46.90706    0.00008    0.00016   24    2     gc
+   48   4.175   -46.90706    0.00008                          gc
+   49   4.242   -46.90695    0.00007    0.00007   25    1     mtd12
+   50   4.357   -46.90677    0.00006    0.00006   26    1     mtd12
+   51   4.360   -46.90676    0.00006    0.00006   27    1     gc
+   52   4.443   -46.90663    0.00005    0.00005   28    1     mtd10
+   53   4.723   -46.90619    0.00003    0.00010   29    3     mtd8
+   54   4.723   -46.90619    0.00003                          mtd1
+   55   4.726   -46.90618    0.00003                          gc
+   56   4.967   -46.90580    0.00002    0.00002   30    1     mtd9
+   57   5.005   -46.90574    0.00002    0.00004   31    2     gc
+   58   5.005   -46.90574    0.00002                          gc
+   59   5.049   -46.90567    0.00002    0.00004   32    2     gc
+   60   5.049   -46.90567    0.00002                          mtd6
+   61   5.061   -46.90565    0.00002    0.00002   33    1     mtd10
+   62   5.071   -46.90563    0.00002    0.00005   34    3     gc
+   63   5.071   -46.90563    0.00002                          gc
+   64   5.071   -46.90563    0.00002                          mtd11
+   65   5.073   -46.90563    0.00002    0.00002   35    1     mtd3
+   66   5.517   -46.90492    0.00001    0.00001   36    1     gc
+   67   5.540   -46.90488    0.00001    0.00001   37    1     gc
+   68   5.549   -46.90487    0.00001    0.00002   38    2     md6
+   69   5.549   -46.90487    0.00001                          gc
+   70   5.549   -46.90487    0.00001    0.00002   39    2     mtd11
+   71   5.550   -46.90487    0.00001                          gc
+   72   5.561   -46.90485    0.00001    0.00001   40    1     mtd8
+   73   5.605   -46.90478    0.00001    0.00001   41    1     mtd1
+   74   5.671   -46.90467    0.00001    0.00001   42    1     mtd10
+   75   5.681   -46.90466    0.00001    0.00002   43    3     mtd6
+   76   5.681   -46.90466    0.00001                          mtd4
+   77   5.681   -46.90466    0.00001                          mtd8
+   78   5.693   -46.90464    0.00001    0.00001   44    2     mtd9
+   79   5.694   -46.90464    0.00001                          mtd12
+   80   5.750   -46.90455    0.00001    0.00001   45    2     mtd11
+   81   5.750   -46.90455    0.00001                          mtd12
+   82   5.802   -46.90447    0.00001    0.00001   46    1     mtd5
+   83   5.836   -46.90441    0.00000    0.00001   47    2     gc
+   84   5.836   -46.90441    0.00000                          mtd8
+   85   5.863   -46.90437    0.00000    0.00001   48    2     mtd5
+   86   5.864   -46.90437    0.00000                          mtd6
+T /K                                  :   298.15
+E lowest                              :   -46.91371
+ensemble average energy (kcal)        :    0.461
+ensemble entropy (J/mol K, cal/mol K) :   26.359    6.300
+ensemble free energy (kcal/mol)       :   -1.878
+population of lowest in %             :   27.428
+ number of unique conformers for further calc           48
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 4s
+                 MTD wall time :         0h :12m :40s
+      multilevel OPT wall time :         0h :26m :33s
+                  MD wall time :         0h : 3m :39s
+                  GC wall time :         0h : 3m :46s
+--------------------
+Overall wall time  : 0h :47m :14s
+ 
+ CREST terminated normally.

Structures/AG/out/TCDDM.out

@@ -0,0 +1,648 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          34
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.860552      0.0000      0.0000     1    0    0
+   3  H     2.098456    116.1861      0.0000     2    1    0
+   4  H     2.108029    107.5480   -239.5236     2    1    3
+   5  C     2.968484    100.2313   -123.8921     2    1    3
+   6  C     2.899249    111.7992   -146.5242     5    2    1
+   7  O     2.650519    110.6589    -62.9925     6    5    2
+   8  H     1.875735    106.9284   -272.6220     7    6    5
+   9  H     2.098680    108.1097   -240.3289     6    7    5
+  10  H     2.106642    110.8435   -243.3550     6    7    9
+  11  H     2.104393    108.9234   -237.8584     5    6    2
+  12  C     2.970140    113.3788   -241.7215     5    6   11
+  13  C     2.857479    100.5830   -248.6466    12    5    6
+  14  C     2.910464    138.9330   -192.2121    13   12    5
+  15  C     2.924272     96.9651   -176.5773    14   13   12
+  16  C     2.895940     93.8801   -300.4031    15   14   13
+  17  C     2.929144     98.3982   -299.7777    16   15   14
+  18  C     2.926008    103.3078    -40.7688    17   16   15
+  19  C     2.899071    114.5882   -122.9446    18   17   16
+  20  O     2.648799    110.7024   -180.1288    19   18   17
+  21  H     1.875685    106.7077    -83.9606    20   19   18
+  22  H     2.094175    110.9093   -234.5837    19   20   18
+  23  H     2.098608    108.2260   -244.6328    19   20   22
+  24  H     2.106422    107.6527   -240.6768    18   19   17
+  25  H     2.102174    114.8188   -235.3101    17   18   16
+  26  H     2.105672    108.8725   -239.9841    17   18   25
+  27  H     2.098184    111.3091   -127.1985    16   17   15
+  28  H     2.106115    112.9193   -240.9584    15   16   14
+  29  H     2.107655    113.8726   -237.5138    15   16   28
+  30  H     2.100246    116.9460   -240.8021    14   15   13
+  31  H     2.126984     99.9436   -118.0375    13   14   12
+  32  H     2.094996    108.6675   -113.4486    12   13    5
+  33  H     2.100452    115.3239   -121.2900    12   13   32
+  34  H     2.114918    104.6410   -305.9773     1    2    3
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.335
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 2 min 33 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 5 min 5 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1700
+     Vbias exponent(α)  :    0.80
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0340
+     Vbias exponent(α)  :    0.10
+*Meta-MD 14 finished*
+*Meta-MD 4 finished*
+*Meta-MD 12 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 13 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03024
+ 218 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 219 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 51 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.47
+*Meta-MD 7 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0255
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1020
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0510
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+*Meta-MD 5 finished*
+*Meta-MD 12 finished*
+*Meta-MD 3 finished*
+*Meta-MD 8 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03030
+ 185 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 186 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 51 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 61 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 4 finished*
+*MD 8 finished*
+*MD 3 finished*
+*MD 5 finished*
+*MD 7 finished*
+*MD 6 finished*
+*MD 1 finished*
+*MD 2 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 253 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 61 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    34
+number of points on xyz files  :    61
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 61
+ generating pairs ...        1890
+ generated pairs           :        1601
+ number of clash discarded :         229
+ average rmsd w.r.t input  : 1.64339
+ sd of ensemble            : 0.47515
+ number of new structures      :          45
+ removed identical structures  :         455
+ writing           45  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 45 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.02980
+ 29 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 29 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 60 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -44.03053
+ 60 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    34
+ number of points on xyz files  :    60
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    60
+ reference state Etot :  -44.0305264667000
+ number of doubles removed by rot/RMSD         :           0
+ total number unique points considered further :          60
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -44.03053    0.17298    0.17298    1    1     md1
+    2   0.217   -44.03018    0.11997    0.11997    2    1     mtd5
+    3   0.409   -44.02987    0.08681    0.08681    3    1     md5
+    4   0.483   -44.02976    0.07661    0.07661    4    1     md8
+    5   0.531   -44.02968    0.07062    0.07062    5    1     mtd12
+    6   0.565   -44.02963    0.06677    0.06677    6    1     mtd1
+    7   0.576   -44.02961    0.06553    0.06553    7    1     mtd4
+    8   0.586   -44.02959    0.06442    0.06442    8    1     mtd10
+    9   0.835   -44.02920    0.04232    0.04232    9    1     mtd7
+   10   0.935   -44.02904    0.03573    0.03573   10    1     mtd14
+   11   1.031   -44.02888    0.03040    0.03040   11    1     mtd1
+   12   1.039   -44.02887    0.03000    0.03000   12    1     mtd5
+   13   1.156   -44.02868    0.02463    0.02463   13    1     mtd3
+   14   1.618   -44.02795    0.01129    0.01129   14    1     mtd2
+   15   1.685   -44.02784    0.01009    0.01009   15    1     gc
+   16   1.762   -44.02772    0.00886    0.00886   16    1     mtd4
+   17   1.877   -44.02754    0.00730    0.00730   17    1     mtd4
+   18   1.997   -44.02734    0.00597    0.00597   18    1     mtd13
+   19   2.037   -44.02728    0.00558    0.00558   19    1     mtd5
+   20   2.038   -44.02728    0.00556    0.00556   20    1     md4
+   21   2.111   -44.02716    0.00492    0.00492   21    1     md6
+   22   2.133   -44.02713    0.00474    0.00474   22    1     mtd7
+   23   2.144   -44.02711    0.00465    0.00465   23    1     mtd10
+   24   2.251   -44.02694    0.00388    0.00388   24    1     mtd10
+   25   2.265   -44.02692    0.00380    0.00380   25    1     mtd8
+   26   2.296   -44.02687    0.00360    0.00360   26    1     mtd7
+   27   2.297   -44.02687    0.00360    0.00360   27    1     mtd3
+   28   2.320   -44.02683    0.00346    0.00346   28    1     mtd1
+   29   2.568   -44.02643    0.00228    0.00228   29    1     md1
+   30   2.628   -44.02634    0.00206    0.00206   30    1     mtd1
+   31   2.653   -44.02630    0.00197    0.00197   31    1     mtd1
+   32   2.677   -44.02626    0.00189    0.00189   32    1     mtd5
+   33   2.682   -44.02625    0.00188    0.00188   33    1     mtd10
+   34   2.720   -44.02619    0.00176    0.00176   34    1     mtd10
+   35   2.747   -44.02615    0.00168    0.00168   35    1     mtd10
+   36   2.845   -44.02599    0.00143    0.00143   36    1     md6
+   37   2.852   -44.02598    0.00141    0.00141   37    1     md2
+   38   2.917   -44.02588    0.00126    0.00126   38    1     mtd5
+   39   2.920   -44.02587    0.00126    0.00126   39    1     gc
+   40   2.960   -44.02581    0.00118    0.00118   40    1     mtd5
+   41   3.068   -44.02564    0.00098    0.00098   41    1     mtd8
+   42   3.121   -44.02555    0.00090    0.00090   42    1     mtd5
+   43   3.327   -44.02522    0.00063    0.00063   43    1     mtd12
+   44   3.357   -44.02518    0.00060    0.00060   44    1     mtd8
+   45   3.529   -44.02490    0.00045    0.00045   45    1     mtd5
+   46   3.556   -44.02486    0.00043    0.00043   46    1     mtd7
+   47   3.717   -44.02460    0.00033    0.00033   47    1     gc
+   48   3.979   -44.02419    0.00021    0.00021   48    1     mtd5
+   49   4.046   -44.02408    0.00019    0.00019   49    1     mtd10
+   50   4.129   -44.02395    0.00016    0.00016   50    1     mtd2
+   51   4.156   -44.02390    0.00016    0.00016   51    1     gc
+   52   4.157   -44.02390    0.00016    0.00016   52    1     mtd9
+   53   4.233   -44.02378    0.00014    0.00014   53    1     mtd8
+   54   4.238   -44.02377    0.00014    0.00014   54    1     mtd9
+   55   4.407   -44.02350    0.00010    0.00010   55    1     mtd4
+   56   4.488   -44.02337    0.00009    0.00009   56    1     mtd1
+   57   4.630   -44.02315    0.00007    0.00007   57    1     mtd10
+   58   4.714   -44.02301    0.00006    0.00006   58    1     mtd1
+   59   4.981   -44.02259    0.00004    0.00004   59    1     gc
+   60   5.064   -44.02246    0.00003    0.00003   60    1     mtd9
+T /K                                  :   298.15
+E lowest                              :   -44.03053
+ensemble average energy (kcal)        :    0.656
+ensemble entropy (J/mol K, cal/mol K) :   23.790    5.686
+ensemble free energy (kcal/mol)       :   -1.695
+population of lowest in %             :   17.298
+ number of unique conformers for further calc           60
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 3m :14s
+      multilevel OPT wall time :         0h : 4m :54s
+                  MD wall time :         0h : 1m :13s
+                  GC wall time :         0h : 0m :12s
+--------------------
+Overall wall time  : 0h : 9m :51s
+ 
+ CREST terminated normally.

Structures/AG/out/TMA.out

@@ -0,0 +1,583 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          18
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.624449      0.0000      0.0000     1    0    0
+   3  C     2.576002    121.7582      0.0000     2    1    0
+   4  C     2.631539    122.0260     -0.0003     3    2    1
+   5  C     2.684284    118.3891     -0.0003     4    3    2
+   6  C     2.694301    118.8412   -359.9991     5    4    3
+   7  H     2.045891    120.4999   -180.0006     6    5    4
+   8  C     2.827956    119.3425   -179.9995     5    6    4
+   9  O     2.308157    119.3637   -359.9936     8    5    6
+  10  O     2.557885    122.3294   -179.9996     8    5    9
+  11  H     1.821277    123.9719   -359.9945    10    8    5
+  12  H     2.037716    122.7151   -180.0001     4    5    3
+  13  C     2.756909    131.7909   -179.9996     3    4    2
+  14  O     2.305979    125.7963   -360.0000    13    3    4
+  15  O     2.562358    110.3400   -179.9998    13    3   14
+  16  C     2.562135    106.8919     -0.0003    15   13    3
+  17  O     2.305964    123.8769   -180.0006    16   15   13
+  18  H     2.045111    120.9584   -180.0005     1    2    3
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.255
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 58 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 55 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0900
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+*Meta-MD 6 finished*
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+*Meta-MD 5 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.10
+*Meta-MD 4 finished*
+*Meta-MD 14 finished*
+*Meta-MD 12 finished*
+*Meta-MD 10 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 13 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64513
+ 6 structures remain within    12.00 kcal/mol window
+ This is less than 5% of the initial 686 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -41.64513
+ 6 structures remain within    18.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 7 jobs to do.
+ 1 2 3 4 5 6 7 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 5 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+*Meta-MD 1 finished*
+*Meta-MD 7 finished*
+*Meta-MD 4 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64515
+ 10 structures remain within    12.00 kcal/mol window
+ This is less than 5% of the initial 588 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -41.64515
+ 10 structures remain within    18.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 11 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 4 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 5 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 3 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+*MD 3 finished*
+*MD 5 finished*
+*MD 6 finished*
+*MD 4 finished*
+*MD 2 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 149 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 5 structures remain within     6.00 kcal/mol window
+ This is less than 5% of the initial 149 structures.
+ Increasing energy window to include more...
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 5 structures remain within     9.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    18
+number of points on xyz files  :     5
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                  5
+ generating pairs ...          14
+ generated pairs           :          10
+ number of clash discarded :           0
+ average rmsd w.r.t input  : 1.28226
+ sd of ensemble            : 0.62993
+ number of new structures      :           5
+ removed identical structures  :           5
+ writing            5  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 5 jobs to do.
+ 1 2 3 4 5 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64518
+ 4 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 4 jobs to do.
+ 1 2 3 4 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 5 jobs to do.
+ 1 2 3 4 5 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -41.64521
+ 4 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    18
+ number of points on xyz files  :     5
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :     5
+ reference state Etot :  -41.6452147413000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :           4
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -41.64521    0.40097    0.80192    1    2     md1
+    2   0.000   -41.64521    0.40095                          md1
+    3   0.829   -41.64389    0.09904    0.19808    2    2     md5
+    4   0.829   -41.64389    0.09904                          md6
+T /K                                  :   298.15
+E lowest                              :   -41.64521
+ensemble average energy (kcal)        :    0.164
+ensemble entropy (J/mol K, cal/mol K) :    9.902    2.367
+ensemble free energy (kcal/mol)       :   -0.706
+population of lowest in %             :   80.192
+ number of unique conformers for further calc            2
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 2m :23s
+      multilevel OPT wall time :         0h : 2m :46s
+                  MD wall time :         0h : 0m :50s
+                  GC wall time :         0h : 0m : 2s
+--------------------
+Overall wall time  : 0h : 6m :10s
+ 
+ CREST terminated normally.
+

Structures/AG/out/TMCD.out

@@ -0,0 +1,1047 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          26
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.660578      0.0000      0.0000     1    0    0
+   3  H     1.868605    109.0745      0.0000     2    1    0
+   4  C     2.929327    118.4899   -306.2114     1    2    3
+   5  C     2.920109    113.9102   -256.9854     4    1    2
+   6  H     2.093845    112.9849   -312.4768     5    4    1
+   7  H     2.099065    110.1575   -238.7473     5    4    6
+   8  H     2.099386    109.8011   -119.0341     5    4    6
+   9  C     2.926305    108.1615   -229.5247     4    5    1
+  10  H     2.075899    115.2054   -180.7111     9    4    5
+  11  H     2.099418    109.8999   -238.6271     9    4   10
+  12  H     2.099475    109.5114   -119.9493     9    4   10
+  13  C     2.952778    111.9863   -131.3084     4    9    5
+  14  O     2.669493    113.5357   -218.9234    13    4    9
+  15  H     1.868668    110.2431   -309.8839    14   13    4
+  16  H     2.102033    108.9769   -230.1154    13   14    4
+  17  C     2.952782    113.5353   -230.1159    13   14   16
+  18  C     2.920082    117.7054    -14.7999    17   13   14
+  19  H     2.093833    112.9854   -306.1178    18   17   13
+  20  H     2.099087    110.1579   -121.2522    18   17   19
+  21  H     2.099389    109.8017   -240.9654    18   17   19
+  22  C     2.926320    108.1619   -231.8812    17   18   13
+  23  H     2.075889    115.2063   -179.2892    22   17   18
+  24  H     2.099443    109.8994   -121.3728    22   17   23
+  25  H     2.099478    109.5115   -240.0498    22   17   23
+  26  H     2.104891    108.6255   -127.1026     1    4    2
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.058
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 60 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 60 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1300
+     Vbias exponent(α)  :    0.80
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+*Meta-MD 3 finished*
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+*Meta-MD 1 finished*
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0260
+     Vbias exponent(α)  :    0.10
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 12 finished*
+*Meta-MD 8 finished*
+*Meta-MD 13 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42278
+ 503 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 504 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 284 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.47
+*Meta-MD 12 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0390
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0195
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0780
+     Vbias exponent(α)  :    0.28
+*Meta-MD 1 finished*
+*Meta-MD 2 finished*
+*Meta-MD 7 finished*
+*Meta-MD 5 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42273
+ 454 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 455 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 271 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 444 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 5 finished*
+*MD 3 finished*
+*MD 2 finished*
+*MD 8 finished*
+*MD 1 finished*
+*MD 7 finished*
+*MD 4 finished*
+*MD 6 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 636 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 463 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    26
+number of points on xyz files  :   463
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                463
+ generating pairs ...      107415
+  37.1 % done
+  39.5 % done
+  50.5 % done
+  96.1 % done
+ generated pairs           :      106953
+ number of clash discarded :           0
+ average rmsd w.r.t input  : 1.95659
+ sd of ensemble            : 0.33055
+ number of new structures      :           9
+ removed identical structures  :         491
+ writing            9  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 9 jobs to do.
+ 1 2 3 4 5 6 7 8 9 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42089
+ 8 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 8 jobs to do.
+ 1 2 3 4 5 6 7 8 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 464 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -33.42297
+ 463 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    26
+ number of points on xyz files  :   464
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   464
+ reference state Etot :  -33.4229698244000
+ number of doubles removed by rot/RMSD         :           1
+ total number unique points considered further :         463
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -33.42297    0.00964    0.71940    1   75     mtd6
+    2   0.000   -33.42297    0.00964                          mtd1
+    3   0.000   -33.42297    0.00963                          md7
+    4   0.000   -33.42297    0.00963                          md4
+    5   0.000   -33.42297    0.00963                          md1
+    6   0.000   -33.42297    0.00963                          md2
+    7   0.000   -33.42297    0.00963                          mtd8
+    8   0.000   -33.42297    0.00963                          mtd10
+    9   0.000   -33.42297    0.00963                          mtd9
+   10   0.000   -33.42297    0.00963                          mtd11
+   11   0.000   -33.42297    0.00963                          mtd5
+   12   0.000   -33.42297    0.00963                          mtd5
+   13   0.000   -33.42297    0.00963                          mtd11
+   14   0.000   -33.42297    0.00963                          mtd1
+   15   0.000   -33.42297    0.00963                          mtd3
+   16   0.000   -33.42297    0.00963                          mtd8
+   17   0.000   -33.42297    0.00963                          mtd4
+   18   0.000   -33.42297    0.00963                          mtd9
+   19   0.000   -33.42297    0.00963                          mtd5
+   20   0.001   -33.42297    0.00963                          mtd6
+   21   0.001   -33.42297    0.00963                          mtd4
+   22   0.001   -33.42297    0.00963                          mtd8
+   23   0.001   -33.42297    0.00962                          mtd13
+   24   0.001   -33.42297    0.00962                          mtd8
+   25   0.001   -33.42297    0.00962                          md1
+   26   0.001   -33.42297    0.00962                          mtd5
+   27   0.001   -33.42297    0.00962                          md7
+   28   0.001   -33.42297    0.00962                          mtd10
+   29   0.001   -33.42297    0.00962                          mtd12
+   30   0.001   -33.42297    0.00962                          mtd5
+   31   0.001   -33.42297    0.00962                          mtd13
+   32   0.001   -33.42297    0.00962                          mtd8
+   33   0.001   -33.42297    0.00962                          mtd6
+   34   0.001   -33.42297    0.00962                          md8
+   35   0.001   -33.42297    0.00962                          mtd8
+   36   0.001   -33.42297    0.00962                          mtd4
+   37   0.001   -33.42297    0.00961                          mtd8
+   38   0.001   -33.42297    0.00961                          md3
+   39   0.001   -33.42297    0.00961                          mtd10
+   40   0.002   -33.42297    0.00961                          mtd11
+   41   0.002   -33.42297    0.00961                          mtd9
+   42   0.002   -33.42297    0.00961                          mtd4
+   43   0.002   -33.42297    0.00961                          mtd9
+   44   0.002   -33.42297    0.00961                          mtd8
+   45   0.002   -33.42297    0.00961                          mtd7
+   46   0.002   -33.42297    0.00961                          mtd3
+   47   0.002   -33.42297    0.00961                          mtd4
+   48   0.002   -33.42297    0.00960                          mtd11
+   49   0.002   -33.42297    0.00960                          mtd6
+   50   0.002   -33.42297    0.00960                          mtd14
+   51   0.002   -33.42297    0.00960                          mtd11
+   52   0.002   -33.42297    0.00960                          md3
+   53   0.002   -33.42297    0.00960                          md6
+   54   0.003   -33.42297    0.00959                          md7
+   55   0.003   -33.42297    0.00959                          md5
+   56   0.003   -33.42296    0.00958                          mtd9
+   57   0.003   -33.42296    0.00958                          mtd7
+   58   0.003   -33.42296    0.00958                          mtd1
+   59   0.004   -33.42296    0.00958                          mtd4
+   60   0.004   -33.42296    0.00957                          mtd13
+   61   0.004   -33.42296    0.00957                          mtd11
+   62   0.005   -33.42296    0.00956                          mtd10
+   63   0.005   -33.42296    0.00956                          mtd6
+   64   0.005   -33.42296    0.00955                          mtd8
+   65   0.006   -33.42296    0.00953                          mtd9
+   66   0.007   -33.42296    0.00952                          mtd12
+   67   0.009   -33.42296    0.00949                          mtd14
+   68   0.009   -33.42296    0.00949                          mtd7
+   69   0.009   -33.42296    0.00949                          md3
+   70   0.010   -33.42295    0.00948                          mtd4
+   71   0.010   -33.42295    0.00947                          mtd11
+   72   0.011   -33.42295    0.00946                          mtd9
+   73   0.012   -33.42295    0.00945                          mtd11
+   74   0.013   -33.42295    0.00943                          mtd7
+   75   0.013   -33.42295    0.00942                          mtd2
+   76   1.250   -33.42098    0.00117    0.26194    2  224     md1
+   77   1.250   -33.42098    0.00117                          mtd7
+   78   1.250   -33.42098    0.00117                          mtd6
+   79   1.250   -33.42098    0.00117                          mtd4
+   80   1.250   -33.42098    0.00117                          mtd7
+   81   1.250   -33.42098    0.00117                          mtd9
+   82   1.250   -33.42098    0.00117                          md2
+   83   1.250   -33.42098    0.00117                          mtd6
+   84   1.250   -33.42098    0.00117                          mtd2
+   85   1.250   -33.42098    0.00117                          mtd1
+   86   1.250   -33.42098    0.00117                          mtd12
+   87   1.250   -33.42098    0.00117                          mtd12
+   88   1.250   -33.42098    0.00117                          mtd12
+   89   1.250   -33.42098    0.00117                          md8
+   90   1.250   -33.42098    0.00117                          mtd9
+   91   1.250   -33.42098    0.00117                          mtd6
+   92   1.250   -33.42098    0.00117                          mtd1
+   93   1.250   -33.42098    0.00117                          mtd7
+   94   1.250   -33.42098    0.00117                          mtd13
+   95   1.250   -33.42098    0.00117                          mtd11
+   96   1.250   -33.42098    0.00117                          mtd7
+   97   1.250   -33.42098    0.00117                          mtd4
+   98   1.250   -33.42098    0.00117                          mtd11
+   99   1.250   -33.42098    0.00117                          mtd4
+  100   1.250   -33.42098    0.00117                          mtd5
+  101   1.250   -33.42098    0.00117                          mtd3
+  102   1.250   -33.42098    0.00117                          mtd8
+  103   1.250   -33.42098    0.00117                          md2
+  104   1.250   -33.42098    0.00117                          md8
+  105   1.250   -33.42098    0.00117                          mtd3
+  106   1.250   -33.42098    0.00117                          mtd2
+  107   1.250   -33.42098    0.00117                          mtd11
+  108   1.250   -33.42098    0.00117                          mtd11
+  109   1.250   -33.42098    0.00117                          mtd9
+  110   1.250   -33.42098    0.00117                          mtd1
+  111   1.250   -33.42098    0.00117                          mtd10
+  112   1.250   -33.42098    0.00117                          mtd4
+  113   1.250   -33.42098    0.00117                          mtd1
+  114   1.250   -33.42098    0.00117                          mtd4
+  115   1.250   -33.42098    0.00117                          mtd12
+  116   1.250   -33.42098    0.00117                          mtd3
+  117   1.250   -33.42098    0.00117                          mtd9
+  118   1.250   -33.42098    0.00117                          mtd3
+  119   1.250   -33.42098    0.00117                          mtd3
+  120   1.250   -33.42098    0.00117                          mtd11
+  121   1.250   -33.42098    0.00117                          mtd6
+  122   1.250   -33.42098    0.00117                          mtd11
+  123   1.250   -33.42098    0.00117                          mtd6
+  124   1.250   -33.42098    0.00117                          md3
+  125   1.250   -33.42098    0.00117                          mtd7
+  126   1.250   -33.42098    0.00117                          mtd8
+  127   1.250   -33.42098    0.00117                          mtd12
+  128   1.250   -33.42098    0.00117                          mtd2
+  129   1.250   -33.42098    0.00117                          mtd8
+  130   1.250   -33.42098    0.00117                          mtd4
+  131   1.250   -33.42098    0.00117                          mtd12
+  132   1.250   -33.42098    0.00117                          mtd10
+  133   1.250   -33.42098    0.00117                          md5
+  134   1.250   -33.42098    0.00117                          mtd4
+  135   1.250   -33.42098    0.00117                          md5
+  136   1.250   -33.42098    0.00117                          mtd12
+  137   1.250   -33.42098    0.00117                          mtd13
+  138   1.250   -33.42098    0.00117                          mtd6
+  139   1.250   -33.42098    0.00117                          mtd9
+  140   1.250   -33.42098    0.00117                          mtd10
+  141   1.250   -33.42098    0.00117                          mtd14
+  142   1.250   -33.42098    0.00117                          md8
+  143   1.250   -33.42098    0.00117                          mtd6
+  144   1.250   -33.42098    0.00117                          mtd4
+  145   1.250   -33.42098    0.00117                          mtd9
+  146   1.250   -33.42098    0.00117                          mtd12
+  147   1.250   -33.42098    0.00117                          mtd4
+  148   1.250   -33.42098    0.00117                          mtd11
+  149   1.250   -33.42098    0.00117                          mtd8
+  150   1.250   -33.42098    0.00117                          mtd5
+  151   1.250   -33.42098    0.00117                          md1
+  152   1.250   -33.42098    0.00117                          mtd7
+  153   1.250   -33.42098    0.00117                          mtd6
+  154   1.250   -33.42098    0.00117                          mtd8
+  155   1.250   -33.42098    0.00117                          mtd13
+  156   1.250   -33.42098    0.00117                          mtd11
+  157   1.250   -33.42098    0.00117                          mtd1
+  158   1.250   -33.42098    0.00117                          mtd11
+  159   1.250   -33.42098    0.00117                          md5
+  160   1.250   -33.42098    0.00117                          md5
+  161   1.250   -33.42098    0.00117                          md5
+  162   1.250   -33.42098    0.00117                          mtd10
+  163   1.250   -33.42098    0.00117                          mtd2
+  164   1.250   -33.42098    0.00117                          gc
+  165   1.250   -33.42098    0.00117                          mtd1
+  166   1.250   -33.42098    0.00117                          mtd1
+  167   1.250   -33.42098    0.00117                          mtd9
+  168   1.250   -33.42098    0.00117                          mtd14
+  169   1.250   -33.42098    0.00117                          mtd11
+  170   1.250   -33.42098    0.00117                          md6
+  171   1.250   -33.42098    0.00117                          mtd2
+  172   1.250   -33.42098    0.00117                          mtd13
+  173   1.250   -33.42098    0.00117                          mtd14
+  174   1.250   -33.42098    0.00117                          mtd3
+  175   1.250   -33.42098    0.00117                          mtd13
+  176   1.250   -33.42098    0.00117                          mtd8
+  177   1.250   -33.42098    0.00117                          mtd6
+  178   1.250   -33.42098    0.00117                          md7
+  179   1.250   -33.42098    0.00117                          mtd1
+  180   1.250   -33.42098    0.00117                          mtd7
+  181   1.250   -33.42098    0.00117                          mtd4
+  182   1.250   -33.42098    0.00117                          mtd10
+  183   1.250   -33.42098    0.00117                          mtd9
+  184   1.250   -33.42098    0.00117                          mtd13
+  185   1.250   -33.42098    0.00117                          mtd8
+  186   1.250   -33.42098    0.00117                          mtd12
+  187   1.250   -33.42098    0.00117                          mtd4
+  188   1.250   -33.42098    0.00117                          mtd5
+  189   1.250   -33.42098    0.00117                          mtd10
+  190   1.250   -33.42098    0.00117                          mtd12
+  191   1.250   -33.42098    0.00117                          mtd4
+  192   1.250   -33.42098    0.00117                          mtd11
+  193   1.250   -33.42098    0.00117                          mtd6
+  194   1.250   -33.42098    0.00117                          mtd10
+  195   1.250   -33.42098    0.00117                          mtd7
+  196   1.250   -33.42098    0.00117                          mtd3
+  197   1.250   -33.42098    0.00117                          mtd11
+  198   1.250   -33.42098    0.00117                          mtd2
+  199   1.250   -33.42098    0.00117                          mtd5
+  200   1.250   -33.42098    0.00117                          mtd7
+  201   1.250   -33.42098    0.00117                          mtd2
+  202   1.250   -33.42098    0.00117                          mtd4
+  203   1.250   -33.42098    0.00117                          mtd11
+  204   1.250   -33.42098    0.00117                          mtd10
+  205   1.250   -33.42098    0.00117                          mtd10
+  206   1.250   -33.42098    0.00117                          mtd5
+  207   1.250   -33.42098    0.00117                          md3
+  208   1.250   -33.42098    0.00117                          mtd10
+  209   1.250   -33.42098    0.00117                          mtd7
+  210   1.250   -33.42098    0.00117                          mtd7
+  211   1.250   -33.42098    0.00117                          mtd12
+  212   1.250   -33.42098    0.00117                          mtd12
+  213   1.250   -33.42098    0.00117                          mtd14
+  214   1.250   -33.42098    0.00117                          mtd14
+  215   1.250   -33.42098    0.00117                          mtd14
+  216   1.250   -33.42098    0.00117                          mtd2
+  217   1.250   -33.42098    0.00117                          md1
+  218   1.250   -33.42098    0.00117                          mtd6
+  219   1.250   -33.42098    0.00117                          mtd8
+  220   1.250   -33.42098    0.00117                          mtd1
+  221   1.250   -33.42098    0.00117                          mtd4
+  222   1.250   -33.42098    0.00117                          mtd10
+  223   1.251   -33.42098    0.00117                          mtd1
+  224   1.251   -33.42098    0.00117                          mtd5
+  225   1.251   -33.42098    0.00117                          mtd6
+  226   1.251   -33.42098    0.00117                          mtd14
+  227   1.251   -33.42098    0.00117                          mtd7
+  228   1.251   -33.42098    0.00117                          mtd3
+  229   1.251   -33.42098    0.00117                          mtd2
+  230   1.251   -33.42098    0.00117                          mtd2
+  231   1.251   -33.42098    0.00117                          mtd9
+  232   1.251   -33.42098    0.00117                          mtd7
+  233   1.251   -33.42098    0.00117                          mtd3
+  234   1.251   -33.42098    0.00117                          mtd7
+  235   1.251   -33.42098    0.00117                          md4
+  236   1.251   -33.42098    0.00117                          mtd8
+  237   1.251   -33.42098    0.00117                          mtd10
+  238   1.251   -33.42098    0.00117                          mtd3
+  239   1.251   -33.42098    0.00117                          mtd1
+  240   1.251   -33.42098    0.00117                          gc
+  241   1.251   -33.42098    0.00117                          mtd7
+  242   1.251   -33.42098    0.00117                          mtd12
+  243   1.251   -33.42098    0.00117                          mtd7
+  244   1.251   -33.42098    0.00117                          md4
+  245   1.251   -33.42098    0.00117                          md3
+  246   1.251   -33.42098    0.00117                          mtd10
+  247   1.251   -33.42098    0.00117                          mtd3
+  248   1.251   -33.42098    0.00117                          mtd11
+  249   1.251   -33.42098    0.00117                          mtd4
+  250   1.251   -33.42098    0.00117                          md6
+  251   1.251   -33.42098    0.00117                          mtd9
+  252   1.251   -33.42098    0.00117                          mtd2
+  253   1.251   -33.42098    0.00117                          mtd3
+  254   1.251   -33.42098    0.00117                          mtd9
+  255   1.251   -33.42098    0.00117                          mtd2
+  256   1.251   -33.42098    0.00117                          mtd3
+  257   1.251   -33.42098    0.00117                          mtd11
+  258   1.251   -33.42098    0.00117                          mtd11
+  259   1.251   -33.42098    0.00117                          mtd8
+  260   1.251   -33.42098    0.00117                          mtd4
+  261   1.251   -33.42098    0.00117                          mtd5
+  262   1.251   -33.42098    0.00117                          mtd14
+  263   1.251   -33.42098    0.00117                          mtd8
+  264   1.251   -33.42098    0.00117                          mtd7
+  265   1.252   -33.42098    0.00117                          mtd7
+  266   1.252   -33.42098    0.00117                          mtd7
+  267   1.252   -33.42098    0.00117                          mtd5
+  268   1.252   -33.42098    0.00117                          mtd5
+  269   1.252   -33.42098    0.00117                          md6
+  270   1.252   -33.42098    0.00117                          mtd8
+  271   1.252   -33.42098    0.00117                          mtd4
+  272   1.252   -33.42097    0.00117                          mtd3
+  273   1.252   -33.42097    0.00117                          mtd7
+  274   1.252   -33.42097    0.00117                          gc
+  275   1.252   -33.42097    0.00117                          mtd10
+  276   1.252   -33.42097    0.00117                          mtd3
+  277   1.252   -33.42097    0.00117                          mtd4
+  278   1.252   -33.42097    0.00117                          mtd7
+  279   1.252   -33.42097    0.00117                          mtd4
+  280   1.252   -33.42097    0.00117                          mtd10
+  281   1.252   -33.42097    0.00117                          mtd7
+  282   1.252   -33.42097    0.00117                          mtd1
+  283   1.252   -33.42097    0.00117                          mtd9
+  284   1.252   -33.42097    0.00117                          mtd2
+  285   1.252   -33.42097    0.00117                          md6
+  286   1.252   -33.42097    0.00117                          mtd6
+  287   1.253   -33.42097    0.00117                          mtd8
+  288   1.253   -33.42097    0.00117                          mtd14
+  289   1.253   -33.42097    0.00117                          mtd4
+  290   1.253   -33.42097    0.00117                          mtd2
+  291   1.253   -33.42097    0.00117                          mtd4
+  292   1.253   -33.42097    0.00117                          mtd8
+  293   1.253   -33.42097    0.00116                          mtd8
+  294   1.253   -33.42097    0.00116                          mtd9
+  295   1.253   -33.42097    0.00116                          mtd6
+  296   1.253   -33.42097    0.00116                          mtd1
+  297   1.253   -33.42097    0.00116                          mtd9
+  298   1.253   -33.42097    0.00116                          mtd5
+  299   1.253   -33.42097    0.00116                          mtd10
+  300   2.522   -33.41895    0.00014    0.01268    3   93     mtd12
+  301   2.522   -33.41895    0.00014                          mtd5
+  302   2.522   -33.41895    0.00014                          mtd9
+  303   2.522   -33.41895    0.00014                          mtd9
+  304   2.522   -33.41895    0.00014                          md2
+  305   2.522   -33.41895    0.00014                          mtd3
+  306   2.522   -33.41895    0.00014                          mtd13
+  307   2.522   -33.41895    0.00014                          mtd5
+  308   2.522   -33.41895    0.00014                          mtd3
+  309   2.522   -33.41895    0.00014                          mtd5
+  310   2.522   -33.41895    0.00014                          mtd5
+  311   2.522   -33.41895    0.00014                          mtd6
+  312   2.522   -33.41895    0.00014                          mtd2
+  313   2.522   -33.41895    0.00014                          mtd4
+  314   2.522   -33.41895    0.00014                          mtd12
+  315   2.522   -33.41895    0.00014                          mtd11
+  316   2.522   -33.41895    0.00014                          mtd3
+  317   2.523   -33.41895    0.00014                          mtd4
+  318   2.523   -33.41895    0.00014                          mtd1
+  319   2.523   -33.41895    0.00014                          mtd7
+  320   2.523   -33.41895    0.00014                          mtd3
+  321   2.523   -33.41895    0.00014                          mtd11
+  322   2.523   -33.41895    0.00014                          mtd2
+  323   2.523   -33.41895    0.00014                          mtd9
+  324   2.523   -33.41895    0.00014                          mtd11
+  325   2.523   -33.41895    0.00014                          mtd8
+  326   2.523   -33.41895    0.00014                          mtd5
+  327   2.523   -33.41895    0.00014                          mtd2
+  328   2.523   -33.41895    0.00014                          mtd4
+  329   2.523   -33.41895    0.00014                          mtd3
+  330   2.523   -33.41895    0.00014                          md3
+  331   2.523   -33.41895    0.00014                          mtd10
+  332   2.523   -33.41895    0.00014                          mtd9
+  333   2.523   -33.41895    0.00014                          mtd5
+  334   2.523   -33.41895    0.00014                          mtd2
+  335   2.523   -33.41895    0.00014                          mtd2
+  336   2.523   -33.41895    0.00014                          mtd1
+  337   2.523   -33.41895    0.00014                          mtd5
+  338   2.523   -33.41895    0.00014                          mtd5
+  339   2.523   -33.41895    0.00014                          mtd10
+  340   2.524   -33.41895    0.00014                          mtd4
+  341   2.524   -33.41895    0.00014                          mtd5
+  342   2.524   -33.41895    0.00014                          mtd7
+  343   2.524   -33.41895    0.00014                          mtd4
+  344   2.524   -33.41895    0.00014                          mtd1
+  345   2.524   -33.41895    0.00014                          mtd7
+  346   2.524   -33.41895    0.00014                          mtd7
+  347   2.524   -33.41895    0.00014                          md5
+  348   2.524   -33.41895    0.00014                          mtd12
+  349   2.524   -33.41895    0.00014                          mtd7
+  350   2.524   -33.41895    0.00014                          mtd1
+  351   2.524   -33.41895    0.00014                          mtd1
+  352   2.524   -33.41895    0.00014                          mtd10
+  353   2.524   -33.41895    0.00014                          mtd12
+  354   2.524   -33.41895    0.00014                          mtd8
+  355   2.524   -33.41895    0.00014                          mtd7
+  356   2.524   -33.41895    0.00014                          mtd3
+  357   2.524   -33.41895    0.00014                          mtd11
+  358   2.524   -33.41895    0.00014                          mtd5
+  359   2.524   -33.41895    0.00014                          mtd11
+  360   2.524   -33.41895    0.00014                          mtd12
+  361   2.524   -33.41895    0.00014                          mtd7
+  362   2.524   -33.41895    0.00014                          mtd12
+  363   2.524   -33.41895    0.00014                          mtd1
+  364   2.525   -33.41895    0.00014                          mtd10
+  365   2.525   -33.41895    0.00014                          mtd7
+  366   2.525   -33.41895    0.00014                          md8
+  367   2.525   -33.41895    0.00014                          mtd11
+  368   2.525   -33.41895    0.00014                          mtd10
+  369   2.525   -33.41895    0.00014                          mtd1
+  370   2.525   -33.41895    0.00014                          mtd5
+  371   2.526   -33.41894    0.00014                          mtd5
+  372   2.526   -33.41894    0.00014                          mtd1
+  373   2.526   -33.41894    0.00014                          mtd7
+  374   2.526   -33.41894    0.00014                          mtd1
+  375   2.526   -33.41894    0.00014                          mtd1
+  376   2.529   -33.41894    0.00014                          mtd12
+  377   2.530   -33.41894    0.00014                          mtd9
+  378   2.530   -33.41894    0.00014                          mtd6
+  379   2.530   -33.41894    0.00014                          mtd11
+  380   2.530   -33.41894    0.00014                          mtd11
+  381   2.531   -33.41894    0.00014                          mtd7
+  382   2.531   -33.41894    0.00013                          mtd3
+  383   2.531   -33.41894    0.00013                          mtd3
+  384   2.531   -33.41894    0.00013                          mtd14
+  385   2.532   -33.41894    0.00013                          mtd8
+  386   2.532   -33.41894    0.00013                          mtd3
+  387   2.532   -33.41893    0.00013                          mtd10
+  388   2.533   -33.41893    0.00013                          mtd14
+  389   2.534   -33.41893    0.00013                          mtd7
+  390   2.534   -33.41893    0.00013                          mtd14
+  391   2.535   -33.41893    0.00013                          mtd7
+  392   2.536   -33.41893    0.00013                          mtd4
+  393   2.808   -33.41849    0.00008    0.00597    4   71     mtd2
+  394   2.808   -33.41849    0.00008                          mtd14
+  395   2.808   -33.41849    0.00008                          mtd7
+  396   2.808   -33.41849    0.00008                          mtd7
+  397   2.808   -33.41849    0.00008                          mtd6
+  398   2.809   -33.41849    0.00008                          mtd9
+  399   2.809   -33.41849    0.00008                          mtd6
+  400   2.809   -33.41849    0.00008                          mtd1
+  401   2.809   -33.41849    0.00008                          mtd14
+  402   2.809   -33.41849    0.00008                          md5
+  403   2.809   -33.41849    0.00008                          mtd5
+  404   2.809   -33.41849    0.00008                          md2
+  405   2.809   -33.41849    0.00008                          mtd11
+  406   2.809   -33.41849    0.00008                          mtd10
+  407   2.809   -33.41849    0.00008                          mtd5
+  408   2.809   -33.41849    0.00008                          mtd5
+  409   2.809   -33.41849    0.00008                          md5
+  410   2.809   -33.41849    0.00008                          mtd11
+  411   2.809   -33.41849    0.00008                          mtd11
+  412   2.809   -33.41849    0.00008                          mtd10
+  413   2.810   -33.41849    0.00008                          mtd3
+  414   2.810   -33.41849    0.00008                          mtd9
+  415   2.810   -33.41849    0.00008                          mtd4
+  416   2.810   -33.41849    0.00008                          mtd1
+  417   2.810   -33.41849    0.00008                          mtd3
+  418   2.810   -33.41849    0.00008                          mtd10
+  419   2.810   -33.41849    0.00008                          mtd10
+  420   2.810   -33.41849    0.00008                          mtd10
+  421   2.810   -33.41849    0.00008                          mtd1
+  422   2.810   -33.41849    0.00008                          mtd3
+  423   2.810   -33.41849    0.00008                          mtd8
+  424   2.810   -33.41849    0.00008                          mtd2
+  425   2.810   -33.41849    0.00008                          mtd8
+  426   2.810   -33.41849    0.00008                          mtd2
+  427   2.810   -33.41849    0.00008                          mtd1
+  428   2.810   -33.41849    0.00008                          mtd1
+  429   2.810   -33.41849    0.00008                          mtd10
+  430   2.810   -33.41849    0.00008                          mtd7
+  431   2.810   -33.41849    0.00008                          mtd13
+  432   2.810   -33.41849    0.00008                          mtd5
+  433   2.810   -33.41849    0.00008                          mtd14
+  434   2.810   -33.41849    0.00008                          mtd12
+  435   2.811   -33.41849    0.00008                          mtd10
+  436   2.811   -33.41849    0.00008                          mtd2
+  437   2.811   -33.41849    0.00008                          md8
+  438   2.811   -33.41849    0.00008                          mtd10
+  439   2.811   -33.41849    0.00008                          md2
+  440   2.811   -33.41849    0.00008                          mtd2
+  441   2.811   -33.41849    0.00008                          md8
+  442   2.811   -33.41849    0.00008                          md4
+  443   2.811   -33.41849    0.00008                          mtd12
+  444   2.811   -33.41849    0.00008                          mtd5
+  445   2.811   -33.41849    0.00008                          mtd8
+  446   2.811   -33.41849    0.00008                          mtd8
+  447   2.812   -33.41849    0.00008                          mtd14
+  448   2.812   -33.41849    0.00008                          md6
+  449   2.812   -33.41849    0.00008                          mtd1
+  450   2.812   -33.41849    0.00008                          mtd4
+  451   2.812   -33.41849    0.00008                          mtd7
+  452   2.812   -33.41849    0.00008                          mtd7
+  453   2.812   -33.41849    0.00008                          mtd2
+  454   2.814   -33.41849    0.00008                          mtd4
+  455   2.815   -33.41848    0.00008                          mtd4
+  456   2.817   -33.41848    0.00008                          mtd1
+  457   2.817   -33.41848    0.00008                          mtd6
+  458   2.818   -33.41848    0.00008                          mtd8
+  459   2.818   -33.41848    0.00008                          mtd7
+  460   2.818   -33.41848    0.00008                          mtd2
+  461   2.819   -33.41848    0.00008                          mtd6
+  462   2.821   -33.41847    0.00008                          mtd14
+  463   2.822   -33.41847    0.00008                          mtd7
+T /K                                  :   298.15
+E lowest                              :   -33.42297
+ensemble average energy (kcal)        :    0.378
+ensemble entropy (J/mol K, cal/mol K) :   43.903   10.493
+ensemble free energy (kcal/mol)       :   -3.129
+population of lowest in %             :   71.940
+ number of unique conformers for further calc            4
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 3s
+                 MTD wall time :         0h : 2m :22s
+      multilevel OPT wall time :         0h : 5m :43s
+                  MD wall time :         0h : 1m :28s
+                  GC wall time :         0h : 0m : 4s
+--------------------
+Overall wall time  : 0h :10m :47s
+ 
+ CREST terminated normally.

Structures/AG/out/TMP.out

@@ -0,0 +1,761 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          23
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  O     2.654097      0.0000      0.0000     1    0    0
+   3  H     1.875498    107.0976      0.0000     2    1    0
+   4  C     2.938240    111.6638    -92.6636     1    2    3
+   5  C     2.937875    108.3730   -178.6152     4    1    2
+   6  O     2.654363    111.6105   -178.4277     5    4    1
+   7  H     1.875457    107.1737    -93.5006     6    5    4
+   8  H     2.096529    108.0491   -122.1549     5    6    4
+   9  H     2.107646    110.4420   -113.9181     5    6    8
+  10  C     2.939065    109.6605   -119.1647     4    5    1
+  11  O     2.655133    111.7344   -299.3321    10    4    5
+  12  H     1.875542    107.2090    -94.5646    11   10    4
+  13  H     2.099975    107.7972   -121.4065    10   11    4
+  14  H     2.108029    110.3904   -114.5674    10   11   13
+  15  C     2.954992    107.6775   -239.3642     4   10    5
+  16  C     2.897805    115.7522   -180.1590    15    4   10
+  17  H     2.094612    111.3728    -61.1660    16   15    4
+  18  H     2.094665    111.3556   -237.2970    16   15   17
+  19  H     2.098442    109.0501   -118.6998    16   15   17
+  20  H     2.101352    107.5877   -237.4034    15   16    4
+  21  H     2.101761    107.5214   -245.0594    15   16   20
+  22  H     2.099809    110.2637   -240.1080     1    4    2
+  23  H     2.105075    111.4734   -244.0028     1    4   22
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.706
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 40 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 19 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.1150
+     Vbias exponent(α)  :    0.80
+*Meta-MD 2 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+*Meta-MD 5 finished*
+     dumpstep(trj) /fs  :     100
+*Meta-MD 1 finished*
+     dumpstep(Vbias)/ps :     1.0
+*Meta-MD 7 finished*
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0230
+     Vbias exponent(α)  :    0.10
+*Meta-MD 4 finished*
+*Meta-MD 6 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 13 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+*Meta-MD 9 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.17988
+ 579 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 580 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 114 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.28
+*Meta-MD 7 finished*
+*Meta-MD 12 finished*
+*Meta-MD 5 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+*Meta-MD 3 finished*
+*Meta-MD 1 finished*
+     Vbias prefactor(k) :  0.0345
+*Meta-MD 2 finished*
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0345
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0173
+     Vbias exponent(α)  :    0.47
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+*Meta-MD 6 finished*
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0690
+*Meta-MD 4 finished*
+     Vbias exponent(α)  :    0.28
+*Meta-MD 9 finished*
+*Meta-MD 11 finished*
+*Meta-MD 10 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18000
+ 342 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 343 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 68 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 170 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 1 finished*
+*MD 2 finished*
+*MD 4 finished*
+*MD 7 finished*
+*MD 6 finished*
+*MD 8 finished*
+*MD 3 finished*
+*MD 5 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 362 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 176 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    23
+number of points on xyz files  :   176
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                176
+ generating pairs ...       15575
+  60.8 % done
+ generated pairs           :       15218
+ number of clash discarded :         182
+ average rmsd w.r.t input  : 2.95474
+ sd of ensemble            : 0.61186
+ number of new structures      :         155
+ removed identical structures  :         345
+ writing          155  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 155 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18005
+ 70 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 70 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 184 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -32.18006
+ 182 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    23
+ number of points on xyz files  :   184
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :   184
+ reference state Etot :  -32.1800611637000
+ number of doubles removed by rot/RMSD         :           2
+ total number unique points considered further :         182
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -32.18006    0.06606    0.99057    1   15     mtd1
+    2   0.000   -32.18006    0.06606                          mtd5
+    3   0.000   -32.18006    0.06605                          mtd2
+    4   0.000   -32.18006    0.06605                          mtd2
+    5   0.000   -32.18006    0.06605                          mtd1
+    6   0.000   -32.18006    0.06605                          mtd3
+    7   0.000   -32.18006    0.06604                          md1
+    8   0.000   -32.18006    0.06604                          mtd5
+    9   0.000   -32.18006    0.06604                          md1
+   10   0.000   -32.18006    0.06604                          gc
+   11   0.000   -32.18006    0.06603                          mtd11
+   12   0.000   -32.18006    0.06603                          md2
+   13   0.000   -32.18006    0.06603                          mtd3
+   14   0.000   -32.18006    0.06602                          mtd11
+   15   0.001   -32.18006    0.06599                          md1
+   16   3.312   -32.17478    0.00025    0.00272    2   11     gc
+   17   3.312   -32.17478    0.00025                          md3
+   18   3.312   -32.17478    0.00025                          mtd10
+   19   3.313   -32.17478    0.00025                          mtd3
+   20   3.313   -32.17478    0.00025                          mtd7
+   21   3.313   -32.17478    0.00025                          gc
+   22   3.313   -32.17478    0.00025                          gc
+   23   3.313   -32.17478    0.00025                          gc
+   24   3.313   -32.17478    0.00025                          mtd11
+   25   3.313   -32.17478    0.00025                          mtd1
+   26   3.313   -32.17478    0.00025                          gc
+   27   3.386   -32.17467    0.00022    0.00263    3   12     md6
+   28   3.386   -32.17467    0.00022                          mtd1
+   29   3.386   -32.17467    0.00022                          mtd1
+   30   3.386   -32.17467    0.00022                          mtd9
+   31   3.386   -32.17467    0.00022                          mtd1
+   32   3.386   -32.17467    0.00022                          mtd7
+   33   3.386   -32.17467    0.00022                          mtd9
+   34   3.386   -32.17467    0.00022                          mtd6
+   35   3.386   -32.17467    0.00022                          mtd5
+   36   3.386   -32.17467    0.00022                          mtd9
+   37   3.387   -32.17466    0.00022                          mtd3
+   38   3.387   -32.17466    0.00022                          gc
+   39   3.636   -32.17427    0.00014    0.00158    4   11     mtd10
+   40   3.636   -32.17427    0.00014                          md7
+   41   3.636   -32.17427    0.00014                          mtd11
+   42   3.636   -32.17427    0.00014                          mtd4
+   43   3.636   -32.17427    0.00014                          mtd9
+   44   3.636   -32.17427    0.00014                          mtd10
+   45   3.636   -32.17427    0.00014                          mtd7
+   46   3.636   -32.17427    0.00014                          gc
+   47   3.636   -32.17427    0.00014                          mtd4
+   48   3.637   -32.17427    0.00014                          mtd6
+   49   3.637   -32.17427    0.00014                          mtd6
+   50   4.274   -32.17325    0.00005    0.00044    5    9     mtd8
+   51   4.274   -32.17325    0.00005                          mtd3
+   52   4.274   -32.17325    0.00005                          mtd3
+   53   4.274   -32.17325    0.00005                          gc
+   54   4.275   -32.17325    0.00005                          mtd13
+   55   4.275   -32.17325    0.00005                          mtd9
+   56   4.275   -32.17325    0.00005                          mtd12
+   57   4.275   -32.17325    0.00005                          mtd7
+   58   4.275   -32.17325    0.00005                          gc
+   59   4.438   -32.17299    0.00004    0.00019    6    5     mtd12
+   60   4.438   -32.17299    0.00004                          mtd9
+   61   4.438   -32.17299    0.00004                          mtd9
+   62   4.438   -32.17299    0.00004                          mtd11
+   63   4.439   -32.17299    0.00004                          mtd3
+   64   4.499   -32.17289    0.00003    0.00030    7    9     md6
+   65   4.499   -32.17289    0.00003                          mtd12
+   66   4.499   -32.17289    0.00003                          mtd9
+   67   4.499   -32.17289    0.00003                          mtd1
+   68   4.499   -32.17289    0.00003                          mtd1
+   69   4.499   -32.17289    0.00003                          mtd6
+   70   4.499   -32.17289    0.00003                          gc
+   71   4.499   -32.17289    0.00003                          mtd10
+   72   4.500   -32.17289    0.00003                          mtd13
+   73   4.511   -32.17287    0.00003    0.00016    8    5     mtd12
+   74   4.511   -32.17287    0.00003                          mtd10
+   75   4.511   -32.17287    0.00003                          gc
+   76   4.511   -32.17287    0.00003                          mtd4
+   77   4.511   -32.17287    0.00003                          mtd6
+   78   4.608   -32.17272    0.00003    0.00022    9    8     mtd4
+   79   4.609   -32.17272    0.00003                          mtd10
+   80   4.609   -32.17272    0.00003                          mtd3
+   81   4.609   -32.17272    0.00003                          mtd3
+   82   4.609   -32.17272    0.00003                          mtd3
+   83   4.609   -32.17272    0.00003                          mtd12
+   84   4.609   -32.17272    0.00003                          mtd8
+   85   4.610   -32.17271    0.00003                          mtd10
+   86   4.625   -32.17269    0.00003    0.00016   10    6     mtd7
+   87   4.625   -32.17269    0.00003                          md8
+   88   4.625   -32.17269    0.00003                          mtd7
+   89   4.625   -32.17269    0.00003                          mtd6
+   90   4.625   -32.17269    0.00003                          mtd7
+   91   4.625   -32.17269    0.00003                          mtd10
+   92   4.694   -32.17258    0.00002    0.00019   11    8     mtd12
+   93   4.694   -32.17258    0.00002                          mtd10
+   94   4.694   -32.17258    0.00002                          md8
+   95   4.694   -32.17258    0.00002                          mtd11
+   96   4.694   -32.17258    0.00002                          mtd3
+   97   4.694   -32.17258    0.00002                          mtd4
+   98   4.695   -32.17258    0.00002                          mtd12
+   99   4.695   -32.17258    0.00002                          mtd8
+  100   4.709   -32.17256    0.00002    0.00007   12    3     mtd7
+  101   4.709   -32.17256    0.00002                          mtd4
+  102   4.709   -32.17256    0.00002                          mtd1
+  103   4.743   -32.17250    0.00002    0.00016   13    7     mtd7
+  104   4.743   -32.17250    0.00002                          mtd11
+  105   4.743   -32.17250    0.00002                          mtd3
+  106   4.743   -32.17250    0.00002                          mtd14
+  107   4.743   -32.17250    0.00002                          mtd12
+  108   4.743   -32.17250    0.00002                          mtd1
+  109   4.743   -32.17250    0.00002                          mtd12
+  110   4.766   -32.17247    0.00002    0.00004   14    2     mtd14
+  111   4.767   -32.17246    0.00002                          mtd12
+  112   4.780   -32.17244    0.00002    0.00004   15    2     mtd3
+  113   4.782   -32.17244    0.00002                          mtd8
+  114   4.832   -32.17236    0.00002    0.00013   16    7     md7
+  115   4.832   -32.17236    0.00002                          mtd4
+  116   4.832   -32.17236    0.00002                          mtd7
+  117   4.832   -32.17236    0.00002                          gc
+  118   4.832   -32.17236    0.00002                          mtd6
+  119   4.832   -32.17236    0.00002                          mtd4
+  120   4.832   -32.17236    0.00002                          mtd4
+  121   5.055   -32.17200    0.00001    0.00007   17    5     mtd8
+  122   5.055   -32.17200    0.00001                          mtd5
+  123   5.055   -32.17200    0.00001                          mtd5
+  124   5.056   -32.17200    0.00001                          mtd4
+  125   5.056   -32.17200    0.00001                          mtd5
+  126   5.097   -32.17194    0.00001    0.00004   18    3     mtd3
+  127   5.098   -32.17194    0.00001                          mtd5
+  128   5.098   -32.17194    0.00001                          mtd9
+  129   5.106   -32.17192    0.00001    0.00008   19    7     mtd2
+  130   5.106   -32.17192    0.00001                          mtd4
+  131   5.106   -32.17192    0.00001                          mtd11
+  132   5.106   -32.17192    0.00001                          mtd11
+  133   5.106   -32.17192    0.00001                          mtd2
+  134   5.107   -32.17192    0.00001                          mtd2
+  135   5.107   -32.17192    0.00001                          mtd2
+  136   5.305   -32.17161    0.00001    0.00004   20    5     mtd11
+  137   5.306   -32.17161    0.00001                          mtd8
+  138   5.306   -32.17161    0.00001                          mtd11
+  139   5.306   -32.17161    0.00001                          mtd4
+  140   5.306   -32.17161    0.00001                          mtd11
+  141   5.314   -32.17159    0.00001    0.00003   21    3     mtd13
+  142   5.314   -32.17159    0.00001                          mtd8
+  143   5.314   -32.17159    0.00001                          mtd4
+  144   5.638   -32.17108    0.00000    0.00001   22    2     mtd7
+  145   5.638   -32.17108    0.00000                          mtd10
+  146   5.680   -32.17101    0.00000    0.00001   23    3     mtd9
+  147   5.680   -32.17101    0.00000                          mtd7
+  148   5.680   -32.17101    0.00000                          mtd7
+  149   5.699   -32.17098    0.00000    0.00003   24    7     mtd7
+  150   5.699   -32.17098    0.00000                          mtd7
+  151   5.699   -32.17098    0.00000                          mtd10
+  152   5.699   -32.17098    0.00000                          mtd9
+  153   5.699   -32.17098    0.00000                          mtd12
+  154   5.699   -32.17098    0.00000                          mtd3
+  155   5.700   -32.17098    0.00000                          mtd10
+  156   5.744   -32.17091    0.00000    0.00001   25    2     mtd8
+  157   5.744   -32.17091    0.00000                          mtd2
+  158   5.820   -32.17079    0.00000    0.00001   26    3     mtd7
+  159   5.821   -32.17079    0.00000                          mtd5
+  160   5.821   -32.17079    0.00000                          mtd1
+  161   5.896   -32.17067    0.00000    0.00000   27    1     mtd4
+  162   5.917   -32.17063    0.00000    0.00002   28    5     mtd7
+  163   5.917   -32.17063    0.00000                          mtd11
+  164   5.917   -32.17063    0.00000                          mtd5
+  165   5.917   -32.17063    0.00000                          mtd5
+  166   5.917   -32.17063    0.00000                          mtd9
+  167   5.943   -32.17059    0.00000    0.00001   29    5     md6
+  168   5.944   -32.17059    0.00000                          mtd10
+  169   5.944   -32.17059    0.00000                          mtd1
+  170   5.944   -32.17059    0.00000                          mtd6
+  171   5.944   -32.17059    0.00000                          mtd1
+  172   5.962   -32.17056    0.00000    0.00001   30    4     mtd10
+  173   5.962   -32.17056    0.00000                          mtd7
+  174   5.962   -32.17056    0.00000                          mtd9
+  175   5.962   -32.17056    0.00000                          mtd8
+  176   5.997   -32.17050    0.00000    0.00001   31    3     mtd5
+  177   5.997   -32.17050    0.00000                          mtd2
+  178   5.997   -32.17050    0.00000                          mtd8
+  179   5.997   -32.17050    0.00000    0.00001   32    4     mtd10
+  180   5.997   -32.17050    0.00000                          mtd2
+  181   5.998   -32.17050    0.00000                          mtd5
+  182   5.998   -32.17050    0.00000                          mtd2
+T /K                                  :   298.15
+E lowest                              :   -32.18006
+ensemble average energy (kcal)        :    0.036
+ensemble entropy (J/mol K, cal/mol K) :   23.091    5.519
+ensemble free energy (kcal/mol)       :   -1.645
+population of lowest in %             :   99.057
+ number of unique conformers for further calc           32
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 1m :55s
+      multilevel OPT wall time :         0h : 4m :27s
+                  MD wall time :         0h : 0m :56s
+                  GC wall time :         0h : 0m :33s
+--------------------
+Overall wall time  : 0h : 8m :13s
+ 
+ CREST terminated normally.
+

Structures/AG/out/TPA.out

@@ -0,0 +1,590 @@
+ 
+       ==============================================
+       |                                            |
+       |                 C R E S T                  |
+       |                                            |
+       |  Conformer-Rotamer Ensemble Sampling Tool  |
+       |       based on the GFNn-xTB methods        |
+       |             P.Pracht, S.Grimme             |
+       |          Universitaet Bonn, MCTC           |
+       ==============================================
+       Version 2.10.2, Tue 9. Jun 13:32:10 CEST 2020
+       Using the xTB program.
+       Compatible with XTB version 6.1 and later.
+ 
+   Cite work conducted with this code as
+
+   P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.
+
+   and
+
+   S. Grimme, JCTC, 2019, 15, 2847-2862.
+ 
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+
+ Command line input:
+ > crest OPT.xyz -opt vtight -T 8
+
+  -opt 2
+  -T 8 (CPUs/Threads selected)
+-------------------------
+Starting z-matrix sorting
+-------------------------
+ total number of atoms :          18
+ total number of frags :           1
+ Fragment            1
+   1  C     0.000000      0.0000      0.0000     0    0    0
+   2  C     2.639134      0.0000      0.0000     1    0    0
+   3  C     2.658344    120.8121      0.0000     2    1    0
+   4  C     2.661916    118.4751   -359.9997     3    2    1
+   5  C     2.643422    120.7127   -359.9999     4    3    2
+   6  C     2.661909    120.7122     -0.0001     5    4    3
+   7  C     2.830978    122.0708   -179.9996     6    5    4
+   8  O     2.308374    119.3492   -180.0012     7    6    5
+   9  O     2.558265    122.4061   -180.0003     7    6    8
+  10  H     1.821035    124.1098     -0.0007     9    7    6
+  11  H     2.037343    121.6069   -180.0004     5    6    4
+  12  H     2.037343    117.6807   -179.9999     4    5    3
+  13  C     2.830973    122.0714   -180.0000     3    4    2
+  14  O     2.308362    119.3490   -180.0010    13    3    4
+  15  O     2.558266    122.4056   -180.0000    13    3   14
+  16  H     1.821033    124.1098     -0.0003    15   13    3
+  17  H     2.046414    120.5506   -180.0003     2    3    1
+  18  H     2.046412    118.6370   -359.9994     1    2   17
+ terminated normally
+ 
+ -------------------------
+ xTB Geometry Optimization
+ -------------------------
+ Geometry successfully optimized.
+ 
+------------------------------------------------
+Generating MTD length from a flexibility measure
+------------------------------------------------
+ Calculating WBOs... done.
+ flexibility measure :   0.407
+ t(MTD) / ps    :     5.0
+ Σ(t(MTD)) / ps :    60.0 (+    10.0)
+ 
+-------------------------------------
+Starting a trial MTD to test settings
+-------------------------------------
+ Estimated runtime for one MTD (5.0 ps) on a single thread: 1 min 31 sec
+ Estimated runtime for a batch of 14 MTDs on 8 threads: 3 min 2 sec
+ 
+ list of Vbias parameters applied:
+$metadyn    0.00300   1.300
+$metadyn    0.00150   1.300
+$metadyn    0.00075   1.300
+$metadyn    0.00300   0.780
+$metadyn    0.00150   0.780
+$metadyn    0.00075   0.780
+$metadyn    0.00300   0.468
+$metadyn    0.00150   0.468
+$metadyn    0.00075   0.468
+$metadyn    0.00300   0.281
+$metadyn    0.00150   0.281
+$metadyn    0.00075   0.281
+$metadyn    0.00100   0.100
+$metadyn    0.00500   0.800
+ 
+*******************************************************************************************
+**                        N E W    I T E R A T I O N    C Y C L E                        **
+*******************************************************************************************
+ 
+========================================
+            MTD Iteration  1
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  14 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0900
+     Vbias exponent(α)  :    0.80
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+*Meta-MD 5 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 1 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 3 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 14 finished*
+Starting Meta-MD  13 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0180
+     Vbias exponent(α)  :    0.10
+*Meta-MD 6 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 2 finished*
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+*Meta-MD 4 finished*
+*Meta-MD 7 finished*
+*Meta-MD 9 finished*
+*Meta-MD 10 finished*
+*Meta-MD 13 finished*
+*Meta-MD 11 finished*
+*Meta-MD 12 finished*
+*Meta-MD 8 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 686 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44207
+ 128 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 129 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 17 structures remain within     6.00 kcal/mol window
+ 
+ 
+========================================
+            MTD Iteration  2
+========================================
+ 
+     ========================================
+     |         Meta-MD (MTD) Sampling       |
+     ========================================
+ 
+Starting Meta-MD   3 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   2 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   4 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   1 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    1.30
+Starting Meta-MD   5 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD   6 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.78
+Starting Meta-MD  12 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.28
+Starting Meta-MD   7 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.47
+*Meta-MD 6 finished*
+Starting Meta-MD   8 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.47
+*Meta-MD 2 finished*
+Starting Meta-MD   9 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0135
+     Vbias exponent(α)  :    0.47
+*Meta-MD 4 finished*
+Starting Meta-MD  10 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0540
+     Vbias exponent(α)  :    0.28
+*Meta-MD 3 finished*
+Starting Meta-MD  11 with the settings:
+     MD time /ps        :     5.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+     dumpstep(Vbias)/ps :     1.0
+     Vbias prefactor(k) :  0.0270
+     Vbias exponent(α)  :    0.28
+*Meta-MD 12 finished*
+*Meta-MD 1 finished*
+*Meta-MD 5 finished*
+*Meta-MD 7 finished*
+*Meta-MD 11 finished*
+*Meta-MD 9 finished*
+*Meta-MD 8 finished*
+*Meta-MD 10 finished*
+ 
+-----------------------
+Multilevel Optimization
+-----------------------
+ 
+ -------------------------
+ 1. crude pre-optimization
+ -------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_0.xyz" ... done.
+ Starting optimization of generated structures
+ 588 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44205
+ 113 structures remain within    12.00 kcal/mol window
+ 
+ -------------------------------------
+ 2. optimization with tight thresholds
+ -------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 114 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 16 structures remain within     6.00 kcal/mol window
+ 
+========================================
+            MTD Iterations done         
+========================================
+ Collecting ensmbles.
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 17 structures remain within     6.00 kcal/mol window
+ 
+-----------------------------------------------
+Additional regular MDs on lowest 4 conformer(s)
+-----------------------------------------------
+Starting MD   1 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   8 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   2 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   3 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   5 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   4 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   6 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   500.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+Starting MD   7 with the settings:
+     MD time /ps        :     2.5
+     MD Temperature /K  :   400.0
+     dt /fs             :     5.0
+     dumpstep(trj) /fs  :     100
+*MD 7 finished*
+*MD 1 finished*
+*MD 5 finished*
+*MD 3 finished*
+*MD 2 finished*
+*MD 8 finished*
+*MD 4 finished*
+*MD 6 finished*
+ Appending file crest_rotamers_1.xyz with new structures
+ 
+ -------------------------------------------
+ Ensemble optimization with tight thresholds
+ -------------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 209 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 20 structures remain within     6.00 kcal/mol window
+ 
+ 
+     ========================================
+     |        Structure Crossing (GC)       |
+     ========================================
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_3.xyz
+number of atoms                :    18
+number of points on xyz files  :    20
+conformer energy window  /kcal :    6.00
+CN per atom difference cut-off :  0.3000
+RMSD threshold                 :  0.2500
+max. # of generated structures : 250
+ reading xyz file ...
+ # in E window                 20
+ generating pairs ...         209
+ generated pairs           :         190
+ number of clash discarded :           0
+ average rmsd w.r.t input  : 1.97537
+ sd of ensemble            : 0.69072
+ number of new structures      :          65
+ removed identical structures  :         125
+ writing           65  TMPCONF* dirs ...
+ --------------------------
+ GC: loose pre-optimization
+ --------------------------
+ Starting optimization of generated structures
+ 65 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44212
+ 32 structures remain within    10.00 kcal/mol window
+ --------------------------------------
+ GC: optimization with tight thresholds
+ --------------------------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_1.xyz" ... done.
+ Starting optimization of generated structures
+ 32 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 
+ 
+   ================================================
+   |           Final Geometry Optimization        |
+   ================================================
+ ---------------------
+ Ensemble optimization
+ ---------------------
+ writing TMPCONF* Dirs from file "crest_rotamers_4.xyz" ... done.
+ Starting optimization of generated structures
+ 22 jobs to do.
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 
+ done.
+ Now appending opt.xyz file with new structures
+ running RMSDs...
+ done.
+ E lowest :   -36.44213
+ 18 structures remain within     6.00 kcal/mol window
+ 
+-------------------------------------
+CREGEN - CONFORMER SYMMETRY ANALYSIS
+-------------------------------------
+ =============================
+  # threads =           8
+ =============================
+ input  file name : crest_rotamers_5.xyz
+ output file name : crest_rotamers_6.xyz
+ number of atoms                :    18
+ number of points on xyz files  :    22
+ RMSD threshold                 :   0.1250
+ Bconst threshold               :  15.0000
+ population threshold           :   0.0500
+ conformer energy window  /kcal :   6.0000
+ # fragment in coord            :     1
+ number of reliable points      :    22
+ reference state Etot :  -36.4421344552000
+ number of doubles removed by rot/RMSD         :           4
+ total number unique points considered further :          18
+   Erel/kcal     Etot      weight/tot conformer  set degen    origin
+    1   0.000   -36.44213    0.10257    0.41025    1    4     gc
+    2   0.000   -36.44213    0.10257                          md3
+    3   0.000   -36.44213    0.10256                          mtd7
+    4   0.000   -36.44213    0.10256                          mtd13
+    5   0.138   -36.44191    0.08128    0.32512    2    4     mtd12
+    6   0.138   -36.44191    0.08128                          mtd9
+    7   0.138   -36.44191    0.08128                          gc
+    8   0.138   -36.44191    0.08128                          mtd8
+    9   0.642   -36.44111    0.03477    0.13906    3    4     md7
+   10   0.642   -36.44111    0.03477                          mtd7
+   11   0.642   -36.44111    0.03477                          mtd14
+   12   0.642   -36.44111    0.03476                          gc
+   13   0.850   -36.44078    0.02447    0.09787    4    4     mtd12
+   14   0.850   -36.44078    0.02447                          mtd8
+   15   0.850   -36.44078    0.02447                          md6
+   16   0.850   -36.44078    0.02446                          gc
+   17   1.052   -36.44046    0.01740    0.01740    5    1     gc
+   18   1.363   -36.43996    0.01029    0.01029    6    1     input
+T /K                                  :   298.15
+E lowest                              :   -36.44213
+ensemble average energy (kcal)        :    0.250
+ensemble entropy (J/mol K, cal/mol K) :   22.434    5.362
+ensemble free energy (kcal/mol)       :   -1.599
+population of lowest in %             :   41.025
+ number of unique conformers for further calc            6
+ list of relative energies saved as "crest.energies"
+ Normal termination.
+ 
+ -----------------
+ Wall Time Summary
+ -----------------
+             test MD wall time :         0h : 0m : 2s
+                 MTD wall time :         0h : 2m : 6s
+      multilevel OPT wall time :         0h : 3m :37s
+                  MD wall time :         0h : 0m :48s
+                  GC wall time :         0h : 0m :22s
+--------------------
+Overall wall time  : 0h : 6m :58s
+ 
+ CREST terminated normally.

Structures/AG/xyz/1,2-CHDA.xyz

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Structures/AG/xyz/HHPA.xyz

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Structures/AG/xyz/IPA.xyz

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Structures/AG/xyz/MA.xyz

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Structures/AG/xyz/MPD.xyz

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