Gaussian 16 GINC-EXP-1-37 CROIX acetal ring closure AS64L-G16RevC.01 RB3LYP def2SVP FTS # opt=(ts,calcfc,noeigen) freq=noraman B3LYP/def2SVP empiricaldispersion=gd3 scrf=(smd,solvent=dichloromethane) int=ultrafine g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_2008227/Gau-74462.inp" -scrdir="/scratch/croix/job_2008227/" PT6422.200S 2021-04-12T20:10:25.000+02:00 0.000 0.000 0.000 0.000 0.000 0.000 552.950 17.892 329.346 5.095 -37.503 200.651 0 1-A -767.9826396 3.382E-9 1.571E-6 -3.4098742,11.3879662,-7.978092,4.671645,1.4769959,-0.374645 C01 [X(C16H14O2)] 1.4102612 2.2249585 0.4785628 224.17 AuxInfo=1/0/N:20,16,18,1,6,14,15,2,5,26,27,11,13,3,4,12,25,28/E:(2,3)(6,7)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3HHHHC3C3C3C3C3C3HC3HC3HHHHOCCOHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s11;s12;s25;s26;s12s27;s27;s27;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-37 CROIX acetal ring closure AS64L-G16RevC.01 RB3LYP def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,124=31,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,30=1/3 99//99 acetal ring closure Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/croix/job_2008227/Gau-74463.chk" PT4099.100S 2021-04-12T20:19:01.000+02:00 461.529 2.089 279.112 6.131 -26.861 165.033 542.695 29.238 321.727 9.007 -34.496 206.379 0 1-A -767.9826396 2.69E-9 1.572E-6 0.2573212 0.2712527 -767.7113869 -767.7104427 -767.7671053 -3.4098659,11.3879654,-7.9780996,4.6716444,1.476991,-0.3746501 C01 [X(C16H14O2)] 1.4102642 2.2249591 0.4785632 0.5413167 -0.0862765 0.0335726 0.1455734 0.1093323 -0.0260962 0.0551276 -0.0341418 -0.1157523 -0.0445009 0.1974357 0.0357724 0.5412383 -0.2556998 0.0498201 -0.3683645 0.2269231 -0.1774434 0.6696559 -0.7853634 0.1510809 -0.3504382 0.5344418 -0.0353484 0.7362316 -0.4853583 0.0443044 -0.6152304 0.2547066 -0.0592381 -1.1422899 -0.4058372 -0.0831227 -0.3343891 -0.0159296 -0.2141693 0.0282581 -0.2120729 0.0086992 0.4741263 0.3188428 0.0371484 0.2784283 -0.073678 -0.0529218 -0.3950643 0.0767778 -0.0104542 -0.3731074 -0.2484355 -0.040761 0.0350262 0.0008958 -0.1894767 0.0982966 0.003839 -0.002857 0.0311668 -0.1366215 0.0264938 0.054599 0.0197044 0.1407054 -0.0249526 -0.1002031 -0.0129303 -0.0363493 0.0607767 0.0004187 -0.0860428 0.0055252 0.1290613 -0.0538967 -0.0539456 -0.0103137 -0.1080887 0.0564143 -0.0034441 -0.0078689 -0.0229542 0.1389886 -0.0775013 0.0928568 -0.0212698 0.1221332 0.0415184 0.0137025 -0.0544272 0.0391369 0.1433752 -1.7358511 -0.1473452 -0.1455365 0.3145233 -0.8449591 -0.1436754 -0.0955823 -0.1676726 -0.0818822 2.2935265 1.551312 -0.1738584 2.3706145 2.9636746 0.312101 0.5293943 1.0645557 1.2736896 2.0341054 0.104531 -0.0561596 -0.0595473 -0.0962879 0.0805421 -0.6255814 0.0056741 -0.0678174 -0.6268265 -0.0217752 -0.0164922 -0.3444147 -0.127602 -0.0454464 0.5740119 -0.0817785 -0.1023053 -0.8138424 -0.0413108 0.0153372 0.3325884 -0.0920256 -0.1609472 -0.1806144 -0.0886861 0.0201394 0.3756649 -0.0902581 0.0346202 0.0137281 -0.0307487 -0.1387438 -0.1399022 -0.1340591 0.0624187 0.0225474 0.07905 -0.0797591 0.0306682 0.0845024 0.0688907 -0.0862921 0.0881355 0.0475299 0.3768387 0.0007305 -0.0726708 -0.0533458 -0.0496593 -0.1264886 -0.0417183 -0.1370018 0.0802461 0.0664342 -0.0375879 0.0814024 -0.0171603 0.0730399 0.1054536 0.0327063 0.1072127 -0.0512307 -0.594662 -0.024296 -0.0644179 0.0199608 -0.2138977 0.0352536 0.1192684 0.0391352 -0.2249028 0.0504232 -0.026666 0.0584656 -0.0520926 0.0671306 0.1079183 0.1185395 0.1114308 -0.0499937 -0.0407571 0.0821834 -0.0792576 0.1141999 0.0563265 0.0915222 -0.1149627 0.0850906 0.0377259 -0.1458084 0.0184879 0.0624569 0.0096246 0.1293247 0.0279563 0.0629471 0.0269853 0.0915963 -0.1536631 0.16348 0.0218156 -0.0494752 0.2589875 0.1004517 -0.0942437 0.204413 -0.0246848 -1.6079193 -1.0103112 0.1085901 -1.7366139 -2.403496 -0.1196263 0.7199635 0.2915831 -0.5512401 0.1121503 -0.2173617 0.0248673 0.578891 1.0752858 0.1167631 0.2501108 0.4230218 0.3766579 0.4212888 -0.0119799 0.045858 0.377875 1.2073419 0.1949117 0.0292454 -0.1875915 0.2895664 -0.2471799 0.1476452 0.2398643 -0.8168858 -1.9228835 -0.3723404 -1.209392 -1.2975054 -1.0508642 0.1183189 0.0167566 -0.0201131 -0.0305998 0.0017911 -0.0312125 -0.0095602 -0.0799441 -0.0178996 -0.067468 0.0600995 -0.0221477 -0.1153701 -0.0664309 -0.0429394 -0.0024691 0.1154373 0.0555709 -0.0535252 -0.0168009 -0.0400848 -0.119196 -0.0895867 -0.018323 -0.1378822 -0.1319084 0.0286537 0.0898234 0.0336626 -0.0348418 -0.0719368 -0.0545597 0.0191677 -0.0063066 0.0833488 0.0123546 461.4818916|-1.9453215|279.6118664|6.7032919|-25.9134108|164.5805287 224.17 AuxInfo=1/0/N:20,16,18,1,6,14,15,2,5,26,27,11,13,3,4,12,25,28/E:(2,3)(6,7)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3HHHHC3C3C3C3C3C3HC3HC3HHHHOCCOHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s11;s12;s25;s26;s12s27;s27;s27;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;