UT theoretical chemistry code forum

Hi, When I use nebmake for interpolation between initial and final structures, it gives unreasonable images. even with just using 1 image, it gives a wrong image:

My initial image:
1.000000000000000
8.1515000000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.1515000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 19.3000000000000000
16 24 1 3
Selective dynamics
Direct
0.0649038557320765 0.8149038250628706 0.3944106217616579 F F F
0.5649038287431765 0.3149038250628706 0.3944106217616579 F F F
0.3149038287431765 0.5649038250628706 0.3944106217616579 F F F
0.8149038287431765 0.0649038581856090 0.3944106217616579 F F F
0.9399038287431764 0.4399038250628706 0.4472053108808325 F F F
0.4399038287431765 0.9399038250628706 0.4472053108808325 F F F
0.3149038287431765 0.3149038250628706 0.5000000000000000 F F F
0.8149038287431765 0.8149038250628706 0.5000000000000000 F F F
0.0649038557320765 0.0649038581856090 0.5000000000000000 F F F
0.5649038287431765 0.5649038250628706 0.5000000000000000 F F F
0.6916952362584985 0.1910034280176563 0.5602197070460782 T T T
0.1907948154279666 0.6908885248324638 0.5556632471654873 T T T
0.5622960582891117 0.8152522892995687 0.6050603596754751 T T T
0.0667889068366966 0.3220918441161311 0.6037493635513832 T T T
0.8199454857571289 0.5679924337688816 0.6058574809084607 T T T
0.3109027635296833 0.0669260793223325 0.6055741451107002 T T T
0.5787098288658541 0.0787098251855483 0.3885795538860108 F F F
0.0787098288658541 0.5787098251855483 0.3885795538860108 F F F
0.8010978298472651 0.3010978249401930 0.3885795538860108 F F F
0.3010978298472651 0.8010978249401930 0.3885795538860108 F F F
0.3287098288658541 0.3287098251855483 0.4002416896373049 F F F
0.8287098288658541 0.8287098251855483 0.4002416896373049 F F F
0.5510978298472651 0.5510978249401930 0.4002416896373049 F F F
0.0510978556093988 0.0510978580629313 0.4002416896373049 F F F
0.8287098288658541 0.0510978580629313 0.4941689321243530 F F F
0.3287098288658541 0.5510978249401930 0.4941689321243530 F F F
0.5510978298472651 0.3287098251855483 0.4941689321243530 F F F
0.0510978556093988 0.8287098251855483 0.4941689321243530 F F F
0.8010978298472651 0.5787098251855483 0.5058310678756470 F F F
0.3010978298472651 0.0787098251855483 0.5058310678756470 F F F
0.5787098288658541 0.8010978249401930 0.5058310678756470 F F F
0.0787098288658541 0.3010978249401930 0.5058310678756470 F F F
0.0798895790582871 0.0879455108154812 0.5992966768113310 T T T
0.7973166177461065 0.7998076298964626 0.6019262917803920 T T T
0.5853497109920338 0.5820386728709804 0.6015142198058354 T T T
0.2975690042727668 0.3002161932491377 0.6005780007390700 T T T
0.8356106671609916 0.3355600545697350 0.6129075235091823 T T T
0.3285382213572082 0.8278224007051048 0.6077191664092276 T T T
0.0547982500296957 0.5553735226697610 0.6122164566762415 T T T
0.5466490031972483 0.0461496467768067 0.6095471133075343 T T T
0.3051223252231302 0.0665541657151723 0.7070035354375397 T T T
0.3063108693957218 0.9461756814781828 0.7220832270599796 T T T
0.4072555120851247 0.1250375713432768 0.7253214583910785 T T T
0.2018142342758603 0.1212631762707929 0.7261121450453382 T T T



My final structure:

1.000000000000000
8.1515000000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.1515000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 19.3000000000000000
16 24 1 3
Selective dynamics
Direct
0.0649038557320765 0.8149038250628706 0.3944106217616579 F F F
0.5649038287431765 0.3149038250628706 0.3944106217616579 F F F
0.3149038287431765 0.5649038250628706 0.3944106217616579 F F F
0.8149038287431765 0.0649038581856090 0.3944106217616579 F F F
0.9399038287431764 0.4399038250628706 0.4472053108808325 F F F
0.4399038287431765 0.9399038250628706 0.4472053108808325 F F F
0.3149038287431765 0.3149038250628706 0.5000000000000000 F F F
0.8149038287431765 0.8149038250628706 0.5000000000000000 F F F
0.0649038557320765 0.0649038581856090 0.5000000000000000 F F F
0.5649038287431765 0.5649038250628706 0.5000000000000000 F F F
0.6884637855869536 0.1870418616766601 0.5570919843819144 T T T
0.1822227305105753 0.6855465133345157 0.5572162179258137 T T T
0.5610916989719813 0.8115163700124469 0.6034225404162330 T T T
0.0431182265203640 0.3122559104982292 0.6064160803014571 T T T
0.8097324167503678 0.5605826927601952 0.6077730910122381 T T T
0.3170812863351520 0.0605866923381796 0.6099887977539548 T T T
0.5787098288658541 0.0787098251855483 0.3885795538860108 F F F
0.0787098288658541 0.5787098251855483 0.3885795538860108 F F F
0.8010978298472651 0.3010978249401930 0.3885795538860108 F F F
0.3010978298472651 0.8010978249401930 0.3885795538860108 F F F
0.3287098288658541 0.3287098251855483 0.4002416896373049 F F F
0.8287098288658541 0.8287098251855483 0.4002416896373049 F F F
0.5510978298472651 0.5510978249401930 0.4002416896373049 F F F
0.0510978556093988 0.0510978580629313 0.4002416896373049 F F F
0.8287098288658541 0.0510978580629313 0.4941689321243530 F F F
0.3287098288658541 0.5510978249401930 0.4941689321243530 F F F
0.5510978298472651 0.3287098251855483 0.4941689321243530 F F F
0.0510978556093988 0.8287098251855483 0.4941689321243530 F F F
0.8010978298472651 0.5787098251855483 0.5058310678756470 F F F
0.3010978298472651 0.0787098251855483 0.5058310678756470 F F F
0.5787098288658541 0.8010978249401930 0.5058310678756470 F F F
0.0787098288658541 0.3010978249401930 0.5058310678756470 F F F
0.0848022587910485 0.0848355540894525 0.6019912438627656 T T T
0.7908793510116207 0.7934436155452587 0.6044136116752785 T T T
0.5746246377754373 0.5799449652417542 0.6037468951435779 T T T
0.3116416846679735 0.3007742932419362 0.6002831093309389 T T T
0.8103095262267523 0.3315687164120992 0.6179559140658164 T T T
0.3321951700755199 0.8297983612032944 0.6063789607919119 T T T
0.0461640572321483 0.5449358461205984 0.6132232047542662 T T T
0.5500078741867089 0.0370624634744825 0.6108223392651169 T T T
0.3075109869860262 0.0636455881036813 0.7026319392733104 T T T
0.4125563455629131 0.0368606060890349 0.7292759451770648 T T T
0.2055110434214887 0.0098719929544918 0.7234879024827559 T T T
0.3972300698275786 0.3674018579787999 0.6226651963460366 T T T


It gives me this as an interpolated image


1.000000000000000
8.1515000000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.1515000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 19.3000000000000000
16 24 1 3
Selective dynamics
Direct
0.0649038557320765 0.8149038250628710 0.3944106217616580 F F F
0.5649038287431760 0.3149038250628710 0.3944106217616580 F F F
0.3149038287431760 0.5649038250628710 0.3944106217616580 F F F
0.8149038287431760 0.0649038581856090 0.3944106217616580 F F F
0.9399038287431760 0.4399038250628710 0.4472053108808320 F F F
0.4399038287431760 0.9399038250628710 0.4472053108808320 F F F
0.3149038287431760 0.3149038250628710 0.5000000000000000 F F F
0.8149038287431760 0.8149038250628710 0.5000000000000000 F F F
0.0649038557320765 0.0649038581856090 0.5000000000000000 F F F
0.5649038287431760 0.5649038250628710 0.5000000000000000 F F F
0.6900795109227290 0.1890226448471570 0.5586558457139930 T T T
0.1865087729692690 0.6882175190834871 0.5564397325456480 T T T
0.5616938786305500 0.8133843296560100 0.6042414500458551 T T T
0.0549535666785275 0.3171738773071840 0.6050827219264220 T T T
0.8148389512537479 0.5642875632645360 0.6068152859603519 T T T
0.3139920249324180 0.0637563858302528 0.6077814714323250 T T T
0.5787098288658540 0.0787098251855483 0.3885795538860110 F F F
0.0787098288658541 0.5787098251855480 0.3885795538860110 F F F
0.8010978298472650 0.3010978249401930 0.3885795538860110 F F F
0.3010978298472650 0.8010978249401930 0.3885795538860110 F F F
0.3287098288658540 0.3287098251855480 0.4002416896373050 F F F
0.8287098288658540 0.8287098251855480 0.4002416896373050 F F F
0.5510978298472650 0.5510978249401930 0.4002416896373050 F F F
0.0510978556093988 0.0510978580629313 0.4002416896373050 F F F
0.8287098288658540 0.0510978580629313 0.4941689321243530 F F F
0.3287098288658540 0.5510978249401930 0.4941689321243530 F F F
0.5510978298472650 0.3287098251855480 0.4941689321243530 F F F
0.0510978556093988 0.8287098251855480 0.4941689321243530 F F F
0.8010978298472650 0.5787098251855480 0.5058310678756470 F F F
0.3010978298472650 0.0787098251855483 0.5058310678756470 F F F
0.5787098288658540 0.8010978249401930 0.5058310678756470 F F F
0.0787098288658541 0.3010978249401930 0.5058310678756470 F F F
0.0823459189246663 0.0863905324524694 0.6006439603370450 T T T
0.7940979843788650 0.7966256227208600 0.6031699517278351 T T T
0.5799871743837390 0.5809918190563650 0.6026305574747040 T T T
0.3046053444703670 0.3004952432455350 0.6004305550350040 T T T
0.8229600966938690 0.3335643854909160 0.6154317187874980 T T T
0.3303666957163640 0.8288103809542020 0.6070490636005700 T T T
0.0504811536309191 0.5501546843951810 0.6127198307152570 T T T
0.5483284386919820 0.0416060551256479 0.6101847262863270 T T T
0.3063166561045780 0.0650998769094286 0.7048177373554270 T T T
0.3594336074793180 0.9915181437836080 0.7256795861185240 T T T
0.3063832777533050 0.0674547821488858 0.7244046804369190 T T T
0.2995221520517220 0.2443325171247960 0.6743886706956840 T T T

Even with using 4 or 8, as the number of images, the images are so unreasonable.
I really appreciate your help.

Cheers
Kambiz

The linear interpolation appears to be working properly, but I agree that the intermediate states are unphysical. I suggest that you re-order the final 3 (hydrogen?) atoms in the initial or final state so that the mechanism proceeds basically as you expect. With your current order, one of the atoms is pushed much too close to the atom of the 3rd (C?) type. It looks to me that if you used a different ordering, a sensible dissociation mechanism would result, even using a linear path.

Thanks for your help,

It worked

Cheers