Gaussian 16 GINC-COMET-06-01 TANTILLO Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31+G(d,p) FOpt # opt=modredun mpw1pw91/6-31+g(d,p) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/tantillo/39223864/Gau-24008.inp" -scrdir="/scratch/tantillo/39223864/" PT37088.100S 2021-04-23T15:03:52.000+02:00 0 1-A -781.5407233 5.897E-9 0.004245 7.1497171,-3.4068184,-3.7428988,3.745643,-0.5619647,4.9502826 C01 [X(C20H33)] -0.6059314 0.1614127 1.3378652 240.21399999999988 AuxInfo=1/0/N:18,22,40,32,14,6,46,5,43,36,1,49,27,29,4,17,39,31,2,3;53/E:(1,2);/CRV:8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3;/rA:53CC3CC3C3CHHHHHHHCHHC3CHHHCHHHHC3HCHC3CHHHCHHC3CHHC3HHCHHCHHHH0/rB:s1;s2;s3;;s1s5;s3;s1;s1;s4;s5;s6;s6;s2;s14;s14;s5;s17;s18;s18;s18;s17;s22;s22;s22;s14;s4;s27;s3;s29;s27;s31;s32;s32;s32;s31;s36;s36;;s39;s40;s40;s39;s43;s40;s36s43;s46;s46;s29s39;s49;s49;s29;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-06-01 TANTILLO Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31+G(d,p) FTS # opt=(ts,noeigen,nofreeze,calcfc) freq mpw1pw91/6-31+g(d,p) # geom=check guess=read PT53912.500S 2021-04-23T16:56:44.000+02:00 0.000 0.000 0.000 0.000 0.000 0.000 324.174 -36.312 394.257 -11.330 0.482 283.982 0 1-A -781.55215 6.301E-9 4.311E-7 5.8815167,-3.3997801,-2.4817366,2.8125254,-0.6627847,5.5578663 C01 [X(C20H33)] -0.1224558 0.4376914 1.5324904 240.21399999999988 AuxInfo=1/0/N:18,22,40,32,14,46,6,5,43,36,49,29,1,27,17,39,31,3,4,2,53/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,21.2/rA:53CCCCC3CHHHHHHHCHHC3CHHHCHHHHC3HCHC3CHHHCHHC3CHHC3HHCHHCHHHH2/rB:s1;s2;s3;;s1s5;s3;s1;s1;s4;s5;s6;s6;s2;s14;s14;s5;s17;s18;s18;s18;s17;s22;s22;s22;s14;s4;s27;s3;s29;s27;s31;s32;s32;s32;s31;s36;s36;;s39;s40;s40;s39;s43;s40;s36s43;s46;s46;s29s39;s49;s49;s29;s2s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-06-01 TANTILLO Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31+G(d,p) Freq 2 Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31+G(d,p) 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=1,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-7,116=1,140=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 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "JeffBCtss.chk" PT32249.900S 2021-04-23T18:04:08.000+02:00 247.440 -11.053 247.945 -7.870 1.640 191.448 305.103 -18.387 373.708 -15.515 1.663 278.937 0 1-A -781.55215 6.099E-9 4.31E-7 0.4843383 0.5072577 -781.0448923 -781.0439481 -781.1201557 5.8815183,-3.3997794,-2.4817389,2.8125217,-0.6627897,5.5578677 C01 [X(C20H33)] -0.1224559 0.4376915 1.5324911 -0.0741987 -0.029033 0.0101746 -0.2748823 -0.0377798 0.0022081 0.0368753 -0.0680101 -0.1525782 0.3522942 0.0778443 0.0163837 1.0373147 0.6515973 0.2860773 -0.2544895 -0.0017973 0.3131085 -0.0056703 0.0369667 -0.0411053 -0.0199996 0.197667 0.0111479 -0.003518 -0.0547905 0.0333812 1.0375513 0.5410756 0.3940819 -0.2567874 -0.1128567 -0.0304139 0.6673727 0.4592304 0.2584527 -0.149273 0.0872669 -0.1194451 0.2625606 -0.1270635 -0.0437183 -0.1893973 0.0280812 -0.1223237 0.1996191 -0.0356036 0.0340184 -0.0321009 0.0689709 -0.0379894 0.1267099 0.035457 0.1240128 0.0115956 0.0348478 0.0551124 0.0114202 -0.0014045 -0.0055487 0.0369142 -0.0129446 -0.012476 0.0497186 -0.000522 -0.0366833 0.0162058 0.0783859 -0.0382008 -0.0788507 -0.0111808 -0.0323 0.0061795 -0.0551024 -0.0045606 0.0472971 -0.0170497 -0.0015246 0.0728619 0.0203101 0.0930832 -0.0271814 -0.0465523 0.0242985 -0.028166 0.064854 -0.0042766 -0.0785705 -0.0242947 0.0155779 0.0489863 -0.0698182 0.057326 -0.0807181 -0.0756792 -0.0072615 0.1077103 -0.021851 0.0493177 -0.0433242 -0.0575403 0.0454707 -0.0874613 -0.0540258 0.0681827 -0.0048782 0.0250493 0.0468021 0.0026082 0.031504 -0.0073761 0.0149753 0.0256999 -0.0705304 -0.0027244 -0.0677163 -0.1172 -0.1627607 -0.0746293 -0.0689548 -0.2529403 -0.1562991 -0.1509834 0.0476335 -0.0249731 -0.0938096 0.0870454 -0.0416245 -0.0110178 -0.0422545 0.0258667 0.0253035 -0.0838879 -0.0060425 0.0393178 -0.0348848 0.0103362 0.0948907 0.0178087 0.1000577 0.0233068 0.0397904 -0.0018179 0.0580037 0.0604325 0.0544272 -0.2132305 -0.1018599 0.3250375 0.1608896 -0.2642476 0.1120241 0.1011373 0.0369104 -0.0364419 0.0619877 -0.0359428 -0.0848189 -0.0206217 0.0502877 -0.0085984 0.0520009 0.0831235 -0.0589325 -0.0564412 0.0082481 0.0274915 -0.0153891 -0.0459205 -0.061524 -0.0730237 -0.0277124 0.0891739 -0.031995 0.062425 -0.0299911 -0.0127928 -0.0239461 0.0367402 0.0894025 -0.0721535 -0.0539127 0.1018199 -0.0293485 0.0442284 0.0000698 0.1309141 0.0283968 -0.0344845 0.0094698 -0.0296109 0.0909327 0.0430481 0.0049265 -0.0406118 0.1113765 -0.0022412 0.0173057 0.0414802 -0.0270095 0.0305158 -0.103827 -0.0922757 0.0282392 0.0068159 -0.0359193 0.0581601 -0.0526515 0.0881361 0.0453345 0.1030575 0.0046011 0.0257658 -0.0128114 0.0343057 0.0439143 0.0109785 -0.0154013 -0.0684678 -0.0332131 0.0791118 -0.0391917 0.0265387 -0.0566006 -0.0967824 0.0432253 0.046379 -0.0461821 0.0742454 0.0321066 0.0323189 -0.0555487 0.0003465 0.081624 -0.7550051 -0.3279371 -0.1769013 -0.2652097 -0.2305709 -0.1466088 -0.1092961 -0.0859542 -0.124266 0.1340419 -0.0308151 0.0292572 -0.1144458 0.0170798 0.0208147 0.0370194 0.007083 -0.021248 0.0757326 0.0088753 0.0237263 -0.0261671 0.0358266 -0.0437268 0.0389218 -0.0748102 0.0751894 -0.0182973 -0.1050563 -0.0355702 -0.0803499 -0.0518406 0.0122629 -0.0571144 0.0036937 0.0439792 0.451966 0.4284006 0.1038218 0.5092424 0.1243814 0.0865292 -0.0524718 -0.2566771 0.2320781 -0.0519346 -0.1430975 0.0363255 -0.0866261 -0.0407053 0.0771063 0.0311496 0.0460075 -0.0255775 0.0402608 -0.0260727 -0.0718401 -0.0268613 0.0613082 -0.0798217 -0.0385455 -0.0081686 -0.089311 -0.0770013 -0.0091608 -0.0029879 0.0566284 0.0928532 -0.0166828 0.0013773 0.0583019 0.071898 0.0916307 0.0259205 0.0025282 -0.0099092 -0.0426509 0.0000739 0.0506954 -0.0050889 0.0682166 -0.0261017 -0.038178 -0.1079138 0.072905 0.0491482 0.0397581 -0.0532561 0.1149257 -0.0111309 0.0367185 -0.033706 -0.0088673 -0.0608196 -0.1193225 -0.0426815 -0.0512173 0.0088737 0.0505623 -0.0514672 0.0031144 0.0704679 -0.0520572 0.0626716 0.0373437 0.031317 -0.0131425 -0.0330087 0.021815 0.1469829 -0.1315197 0.1755167 -0.0082127 0.0558395 -0.1828089 0.156374 0.0992728 0.0128523 -0.0493847 0.0878794 -0.0350328 0.0098245 -0.0511295 0.1190477 -0.0468321 -0.0002706 0.0293463 0.0703361 0.0521083 0.1074914 -0.0259077 -0.0150573 0.0015428 -0.0051937 0.0475385 0.0330989 -0.0652006 0.0204542 -0.1279198 -0.0453865 0.024317 -0.0139683 -0.0130424 0.0567394 -0.2205348 0.1321965 -0.1928631 0.0647111 -0.0362399 0.0976186 -0.0721453 -0.0830879 -0.0839138 0.0322523 -0.0738842 0.1341487 -0.048522 0.0173027 0.0023575 0.0981127 0.0036491 -0.0006896 -0.0087247 0.0084397 -0.1203645 -0.021867 0.079277 0.0320678 -0.0829476 -0.0136153 -0.1162302 0.1925257 0.0210185 0.1335883 -0.1690055 0.1052082 -0.0979913 -0.069018 -0.0341239 0.054302 -0.0413447 -0.0157828 0.0482551 0.0064091 0.0106523 0.010056 0.1332275 0.0382252 0.0078107 0.0157354 -0.0284465 -0.0703042 0.0315813 0.0271086 -0.0098748 -0.09086 -0.0481142 -0.0709192 0.0867383 -0.1145572 0.0263732 -0.0428768 0.1578116 0.0557856 0.042972 0.0642921 0.0818938 0.0127908 -0.0153306 -0.0097891 -0.0192934 0.0091192 0.0153139 -0.0075157 0.0969393 -0.0530605 -0.0096741 0.0428402 0.0174592 0.0192097 -0.0257854 -0.0673648 0.046706 -0.1244874 -0.0183058 0.0242498 0.0549736 0.0166699 0.0944633 0.0053112 -0.0598994 0.0427196 -0.0418168 -0.0274827 -0.4630774 -0.3327114 -0.23103 -0.2703 -0.1796208 -0.0808613 -0.1566538 -0.0638491 0.0463095 250.3947713|12.0835923|228.6665342|1.5462412|25.2725861|207.7717199 240.21399999999988 AuxInfo=1/0/N:18,22,40,32,14,46,6,5,43,36,49,29,1,27,17,39,31,3,4,2,53/E:(1,2)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,21.2/rA:53CCCCC3CHHHHHHHCHHC3CHHHCHHHHC3HCHC3CHHHCHHC3CHHC3HHCHHCHHHH2/rB:s1;s2;s3;;s1s5;s3;s1;s1;s4;s5;s6;s6;s2;s14;s14;s5;s17;s18;s18;s18;s17;s22;s22;s22;s14;s4;s27;s3;s29;s27;s31;s32;s32;s32;s31;s36;s36;;s39;s40;s40;s39;s43;s40;s36s43;s46;s46;s29s39;s49;s49;s29;s2s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;