Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 12-Feb-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 11 11 (6D, 7F) 6-31G(d) RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 92.0523 0 1 AuxInfo=1/0/N:4,3,5,2,6,1,7/CRV:1.3,2.3,3.3,4.3,5.2,6.1,7.1/rA:11nO1C3C3C3C3C2O1HHHH/rB:s1;s2;s3;s4;s5;s6;s2;s3;s4;s5;/rC:1.2665,-1.655,-.3402;1.3488,-.7328,.4371;1.4482,.6995,.0361;.4017,1.5222,-.1174;-1.0179,1.2198,.0071;-1.5832,.0224,-.0459;-2.1299,-1.0023,-.0958;1.365,-.9248,1.5323;2.4537,1.0799,-.1245;.6026,2.5591,-.372;-1.7275,2.0348,.1109; /home/william/g16/g16 Output=/home/william/Working/P01/g16_here/pseudo/6/ts_ps6_r.log # opt=(calcfc,ts,noeigen,maxstep=7) freq mpw1pw91/6-31g(d) nosymm 1/5=1,8=7,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,8=7,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 4 4 5 5 6 2 3 8 4 9 5 10 6 11 7 1.2089 1.4907 1.112 1.3399 1.087 1.4568 1.0865 1.3253 1.0856 1.1624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 2 3 3 3 4 4 4 5 5 5 3 8 8 4 9 9 5 10 10 6 11 11 124.3692 120.1643 115.4635 124.6583 115.9575 119.3795 128.5964 117.9339 113.4694 126.8553 119.2986 113.7851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 5 5 6 6 7 7 1 1 -1 -2 182.781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1 1 8 8 2 2 9 9 3 3 10 10 2 2 2 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 4 9 4 9 5 10 5 10 6 11 6 11 91.7305 -89.0609 -88.9033 90.3054 -2.7793 177.4267 178.0372 -1.7567 -19.0314 163.9983 160.7701 -16.2001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 11 1.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00967 0.00226 0.01530 0.02129 0.02683 0.02855 0.06173 0.08629 0.11021 0.11235 0.13108 0.13558 0.13869 0.14741 0.15648 0.19564 0.21588 0.29630 0.31086 0.36398 0.36476 0.36857 0.37308 0.60994 0.62985 0.90700 1.10556 4.783499985e-15 0.00000000e+00 Linear search 1 2 0.00000212 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.28448 2.81702 2.10132 2.53206 2.05418 2.75297 2.05319 2.50440 2.05144 2.19665 2.17059 2.09722 2.01532 2.17562 2.02382 2.08366 2.24432 2.05838 1.98047 2.21371 2.08224 1.98617 3.18989 3.14872 1.60119 -1.55369 -1.55142 1.57689 -0.04825 3.09723 3.10705 -0.03065 -0.33238 2.86201 2.80546 -0.28333 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.28448 2.81702 2.10132 2.53206 2.05418 2.75297 2.05319 2.50440 2.05144 2.19665 2.17059 2.09722 2.01532 2.17562 2.02382 2.08366 2.24432 2.05838 1.98047 2.21371 2.08224 1.98617 3.18989 3.14872 1.60119 -1.55369 -1.55142 1.57689 -0.04826 3.09723 3.10705 -0.03065 -0.33238 2.86201 2.80546 -0.28333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000002 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.695754e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 4 4 5 5 6 2 3 8 4 9 5 10 6 11 7 1.2089 1.4907 1.112 1.3399 1.087 1.4568 1.0865 1.3253 1.0856 1.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 2 3 3 3 4 4 4 5 5 5 3 8 8 4 9 9 5 10 10 6 11 11 124.3659 120.1621 115.469 124.6541 115.9566 119.385 128.5903 117.9366 113.4728 126.8362 119.3038 113.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 5 6 7 1 -1 182.7673 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 8 8 2 2 9 9 3 3 10 2 2 2 2 3 3 3 3 4 4 4 3 3 3 3 4 4 4 4 5 5 5 4 9 4 9 5 10 5 10 6 11 6 91.7416 -89.0197 -88.8896 90.349 -2.7648 177.4584 178.0209 -1.756 -19.0438 163.9813 160.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,5,2,6,1,7/CRV:1.3,2.3,3.3,4.3,5.2,6.1,7.1/rA:11nO1C3C3C3C3C2O1HHHH/rB:s1;s2;s3;s4;s5;s6;s2;s3;s4;s5;/rC:1.2665,-1.655,-.3401;1.3488,-.7328,.4371;1.4482,.6995,.0361;.4017,1.5222,-.1174;-1.0179,1.2198,.0071;-1.5832,.0224,-.0459;-2.1299,-1.0023,-.0958;1.365,-.9248,1.5323;2.4537,1.08,-.1245;.6026,2.5592,-.372;-1.7275,2.0348,.1109; 0.000000 1.208888 0.000000 2.391273 1.490688 0.000000 3.300269 2.507846 1.339916 0.000000 3.688342 3.098203 2.520521 1.456791 0.000000 3.319846 3.066011 3.107195 2.488896 1.325280 0.000000 3.467226 3.529606 3.964351 3.575250 2.486954 1.162419 0.000000 2.012163 1.111969 2.209965 3.104400 3.550191 3.475612 3.856305 0.000000 2.989279 2.195977 1.087028 2.099078 3.476890 4.173907 5.034474 2.819486 0.000000 4.266249 3.471079 2.083230 1.086507 2.136229 3.364450 4.497400 4.042982 2.382394 0.000000 4.773091 4.150862 3.445794 2.201946 1.085589 2.023698 3.070596 4.510363 4.295287 2.436685 0.000000 3.7053203 2.4226966 1.5246899 -10.27977 -10.26042 -1.16312 -1.08301 -0.86048 -0.78551 -0.68034 -0.59634 -0.55233 -0.53574 -0.51197 -0.48182 -0.47460 -0.46690 -0.43637 -0.41920 -0.38770 -0.33550 -0.27196 -0.23579 -0.05082 -0.01775 -0.01527 0.09969 0.11242 0.14347 0.14920 0.18292 0.20810 0.27854 0.28980 0.33742 0.40810 0.45713 0.49373 0.50732 0.53420 0.56220 0.58188 0.60582 0.62798 0.65119 0.67642 0.69213 0.70980 0.75292 0.77517 0.80019 0.84738 0.85995 0.87134 0.87963 0.89515 0.95572 0.98875 1.00399 1.01047 1.04042 1.06148 1.08894 1.11808 1.12779 1.22242 1.25331 1.36795 1.42059 1.46483 1.50917 1.52007 1.53676 1.59121 1.62777 1.68628 1.71565 1.75730 1.83037 1.85347 1.88780 1.90870 1.92150 1.94397 2.01002 2.01372 2.06555 2.12148 2.17460 2.20513 2.33003 2.36242 2.44218 2.52895 2.54246 2.61329 2.74871 2.81469 2.88089 2.90647 2.93800 2.97772 3.15455 3.28160 3.84142 4.08145 4.17794 4.20143 4.37454 4.51134 4.77664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C O H H H H -0.363693 0.177650 -0.257731 -0.090851 -0.330806 0.453859 -0.353998 0.145390 0.200383 0.186565 0.233231 -0.00000 -0.0064 3.3845 1.2414 3.6050 -36.1190 -40.2968 -40.4194 -0.5961 1.2825 -2.3909 2.8260 -1.3517 -1.4744 -0.5961 1.2825 -2.3909 4.6518 9.0053 0.9260 -4.8734 8.4848 2.3829 -0.3256 -6.6464 0.3985 -3.3655 -476.5957 -341.4426 -58.9464 1.1238 -9.8463 14.9661 -4.8239 -7.3147 0.2334 -143.4303 -95.8243 -72.3751 -3.1798 -3.4524 3.4714 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,5,2,6,1,7/CRV:1.3,2.3,3.3,4.3,5.2,6.1,7.1/rA:11nO1C3C3C3C3C2O1HHHH/rB:s1;s2;s3;s4;s5;s6;s2;s3;s4;s5;/rC:1.2664,-1.6549,-.3402;1.3485,-.7327,.4372;1.4481,.6996,.0362;.4017,1.5223,-.1174;-1.0179,1.22,.0073;-1.5829,.0223,-.0459;-2.129,-1.0026,-.0958;1.3642,-.9249,1.5323;2.4537,1.0797,-.1247;.6026,2.5592,-.3724;-1.7275,2.0349,.1112; 0.000000 1.208896 0.000000 2.391259 1.490704 0.000000 3.300255 2.507804 1.339907 0.000000 3.688289 3.097994 2.520462 1.456807 0.000000 3.319330 3.065308 3.106771 2.488698 1.325272 0.000000 3.466069 3.528368 3.963593 3.574907 2.486950 1.162416 0.000000 2.012148 1.111969 2.210046 3.104342 3.549765 3.474640 3.854747 0.000000 2.989016 2.195979 1.087026 2.099125 3.476896 4.173474 5.033632 2.819821 0.000000 4.266129 3.471081 2.083247 1.086504 2.136281 3.364308 4.497145 4.043134 2.382517 0.000000 4.773021 4.150631 3.445764 2.202006 1.085576 2.023839 3.070873 4.509865 4.295396 2.436899 0.000000 3.7048817 2.4238396 1.5250865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=54388350. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 30 vectors produced by pass 0 Test12= 6.11D-15 2.78D-09 XBig12= 1.13D-01 1.29D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.11D-15 2.78D-09 XBig12= 2.08D-02 5.91D-02. 30 vectors produced by pass 2 Test12= 6.11D-15 2.78D-09 XBig12= 5.48D-04 4.94D-03. 30 vectors produced by pass 3 Test12= 6.11D-15 2.78D-09 XBig12= 6.11D-06 6.14D-04. 30 vectors produced by pass 4 Test12= 6.11D-15 2.78D-09 XBig12= 1.61D-08 3.60D-05. 29 vectors produced by pass 5 Test12= 6.11D-15 2.78D-09 XBig12= 2.08D-11 6.81D-07. 9 vectors produced by pass 6 Test12= 6.11D-15 2.78D-09 XBig12= 2.33D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 188 with 30 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 6 8 1 1 1 1 -0.000013096 -0.000012123 -0.000003666 0.000004195 0.000008923 -0.000004756 -0.000009018 0.000019933 0.000010315 0.000005143 -0.000006823 0.000010698 -0.000016362 0.000001464 -0.000001622 0.000005909 0.000007180 -0.000007894 0.000013616 -0.000000250 0.000004944 0.000001745 -0.000006731 0.000001269 0.000002441 -0.000005948 0.000002371 -0.000000524 -0.000006608 -0.000013061 0.000005950 0.000000984 0.000001401 0.000019933 0.000008175 8 -343.212826100 PT395.400S 2025-02-12T16:56:55.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C O -0.363693 0.323040 -0.057348 0.095714 -0.097575 0.453859 -0.353998 -0.00000 -10.27976 -10.26042 -1.16312 -1.08301 -0.86049 -0.78550 -0.68032 -0.59633 -0.55234 -0.53574 -0.51197 -0.48182 -0.47459 -0.46690 -0.43639 -0.41920 -0.38769 -0.33549 -0.27196 -0.23579 -0.05083 -0.01776 -0.01525 0.09967 0.11244 0.14347 0.14920 0.18294 0.20810 0.27853 0.28980 0.33741 0.40812 0.45709 0.49379 0.50734 0.53420 0.56220 0.58188 0.60583 0.62798 0.65117 0.67641 0.69211 0.70978 0.75296 0.77519 0.80024 0.84737 0.85993 0.87134 0.87964 0.89518 0.95570 0.98875 1.00401 1.01050 1.04040 1.06149 1.08889 1.11810 1.12776 1.22236 1.25320 1.36799 1.42061 1.46486 1.50910 1.52011 1.53674 1.59130 1.62787 1.68633 1.71557 1.75739 1.83037 1.85347 1.88783 1.90869 1.92152 1.94400 2.01008 2.01371 2.06553 2.12149 2.17467 2.20524 2.33008 2.36237 2.44217 2.52889 2.54248 2.61330 2.74877 2.81464 2.88086 2.90644 2.93802 2.97771 3.15456 3.28154 3.84144 4.08149 4.17799 4.20145 4.37458 4.51133 4.77662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C O H H H H -0.363688 0.177609 -0.257701 -0.090877 -0.330791 0.453864 -0.354005 0.145396 0.200393 0.186573 0.233227 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 98.439 14.498 105.535 3.207 4.618 44.157 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0072 3.3844 1.2413 3.6049 -36.1170 -40.2975 -40.4190 -0.5961 1.2811 -2.3919 2.8275 -1.3530 -1.4745 -0.5961 1.2811 -2.3919 4.6296 9.0007 0.9219 -4.8759 8.4790 2.3806 -0.3294 -6.6466 0.3965 -3.3680 -476.3531 -341.4739 -58.9505 1.1293 -9.8433 14.9508 -4.8338 -7.3054 0.2264 -143.3987 -95.7898 -72.3794 -3.1811 -3.4538 3.4701 0 -343.2128261 5.434E-9 5.13E-7 2.1021861,-1.0059407,-1.0962454,-0.4432126,0.9524444,-1.7782904 C01 [X(C5H4O2)] -0.0028137 1.3315406 0.4883511 -0.000000843 -0.000000578 0.000000573 -0.000000473 -0.000000327 0.000000405 0.000000095 -0.000000535 -0.000000059 0.000000426 -0.000000113 -0.000000310 0.000000316 0.000000485 -0.000000231 -0.000000141 0.000000772 0.000000085 -0.000000611 0.000000848 0.000000351 -0.000000570 -0.000000069 0.000000380 0.000000266 -0.000000980 -0.000000135 0.000000876 -0.000000292 -0.000000581 0.000000660 0.000000790 -0.000000478 92.0523 AuxInfo=1/0/N:4,3,5,2,6,1,7/CRV:1.3,2.3,3.3,4.3,5.2,6.1,7.1/rA:11nO1C3C3C3C3C2O1HHHH/rB:s1;s2;s3;s4;s5;s6;s2;s3;s4;s5;/rC:1.2664,-1.6549,-.3402;1.3485,-.7327,.4372;1.4481,.6996,.0362;.4017,1.5223,-.1174;-1.0179,1.22,.0073;-1.5829,.0223,-.0459;-2.129,-1.0026,-.0958;1.3642,-.9249,1.5323;2.4537,1.0797,-.1247;.6026,2.5592,-.3724;-1.7275,2.0349,.1112; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RmPW1PW91 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,3,5,2,6,1,7/CRV:1.3,2.3,3.3,4.3,5.2,6.1,7.1/rA:11nO1C3C3C3C3C2O1HHHH/rB:s1;s2;s3;s4;s5;s6;s2;s3;s4;s5;/rC:1.2664,-1.6549,-.3402;1.3485,-.7327,.4372;1.4481,.6996,.0362;.4017,1.5223,-.1174;-1.0179,1.22,.0073;-1.5829,.0223,-.0459;-2.129,-1.0026,-.0958;1.3642,-.9249,1.5323;2.4537,1.0797,-.1247;.6026,2.5592,-.3724;-1.7275,2.0349,.1112; ts1-c3 cation [4+5] mpw Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 4 4 5 5 6 2 3 8 4 9 5 10 6 11 7 1.2089 1.4907 1.112 1.3399 1.087 1.4568 1.0865 1.3253 1.0856 1.1624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 2 3 3 3 4 4 4 5 5 5 3 8 8 4 9 9 5 10 10 6 11 11 124.3659 120.1621 115.469 124.6541 115.9566 119.385 128.5903 117.9366 113.4728 126.8362 119.3038 113.7991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 5 5 6 6 7 7 1 1 -1 -2 182.7673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4082 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1 1 8 8 2 2 9 9 3 3 10 10 2 2 2 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 4 9 4 9 5 10 5 10 6 11 6 11 91.7416 -89.0197 -88.8896 90.349 -2.7648 177.4584 178.0209 -1.756 -19.0438 163.9813 160.7413 -16.2336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00967 0.00227 0.01530 0.02129 0.02684 0.02855 0.06173 0.08629 0.11020 0.11234 0.13107 0.13558 0.13868 0.14743 0.15649 0.19564 0.21611 0.29629 0.31085 0.36399 0.36476 0.36860 0.37310 0.60997 0.62989 0.90695 1.10558 D2 D1 D4 D3 D12 1 0.52733 0.50026 0.49670 0.46963 -0.02761 D6 D11 A7 A13 D10 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000233 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.28448 2.81702 2.10132 2.53206 2.05418 2.75297 2.05319 2.50440 2.05144 2.19665 2.17059 2.09722 2.01532 2.17562 2.02382 2.08366 2.24432 2.05838 1.98047 2.21371 2.08224 1.98617 3.18989 3.14872 1.60119 -1.55369 -1.55142 1.57689 -0.04825 3.09723 3.10705 -0.03065 -0.33238 2.86201 2.80546 -0.28333 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.28448 2.81702 2.10132 2.53206 2.05418 2.75297 2.05319 2.50440 2.05144 2.19665 2.17059 2.09722 2.01532 2.17562 2.02382 2.08366 2.24432 2.05838 1.98047 2.21371 2.08224 1.98617 3.18989 3.14872 1.60119 -1.55369 -1.55142 1.57689 -0.04826 3.09723 3.10705 -0.03065 -0.33238 2.86201 2.80546 -0.28333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.052812e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 4 4 5 5 6 2 3 8 4 9 5 10 6 11 7 1.2089 1.4907 1.112 1.3399 1.087 1.4568 1.0865 1.3253 1.0856 1.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 3 2 2 4 3 3 5 4 4 6 2 2 2 3 3 3 4 4 4 5 5 5 3 8 8 4 9 9 5 10 10 6 11 11 124.3659 120.1621 115.469 124.6541 115.9566 119.385 128.5903 117.9366 113.4728 126.8362 119.3038 113.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 5 6 7 1 -1 182.7673 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 8 8 2 2 9 9 3 3 10 2 2 2 2 3 3 3 3 4 4 4 3 3 3 3 4 4 4 4 5 5 5 4 9 4 9 5 10 5 10 6 11 6 91.7416 -89.0197 -88.8896 90.349 -2.7648 177.4584 178.0209 -1.756 -19.0438 163.9813 160.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 11 11 11 1.00e+00 60 F 0.000000 1.208896 0.000000 2.391259 1.490704 0.000000 3.300255 2.507804 1.339907 0.000000 3.688289 3.097994 2.520462 1.456807 0.000000 3.319330 3.065308 3.106771 2.488698 1.325272 0.000000 3.466069 3.528368 3.963593 3.574907 2.486950 1.162416 0.000000 2.012148 1.111969 2.210046 3.104342 3.549765 3.474640 3.854747 0.000000 2.989016 2.195979 1.087026 2.099125 3.476896 4.173474 5.033632 2.819821 0.000000 4.266129 3.471081 2.083247 1.086504 2.136281 3.364308 4.497145 4.043134 2.382517 0.000000 4.773021 4.150631 3.445764 2.202006 1.085576 2.023839 3.070873 4.509865 4.295396 2.436899 0.000000 3.7048817 2.4238396 1.5250865 1 -343.212826100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=54388350. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 6.11D-15 2.78D-09 XBig12= 7.57D+01 7.13D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.11D-15 2.78D-09 XBig12= 1.27D+01 6.83D-01. 33 vectors produced by pass 2 Test12= 6.11D-15 2.78D-09 XBig12= 1.32D-01 4.79D-02. 33 vectors produced by pass 3 Test12= 6.11D-15 2.78D-09 XBig12= 4.06D-04 3.26D-03. 33 vectors produced by pass 4 Test12= 6.11D-15 2.78D-09 XBig12= 7.10D-07 1.35D-04. 28 vectors produced by pass 5 Test12= 6.11D-15 2.78D-09 XBig12= 9.19D-10 3.71D-06. 4 vectors produced by pass 6 Test12= 6.11D-15 2.78D-09 XBig12= 9.31D-13 1.34D-07. 3 vectors produced by pass 7 Test12= 6.11D-15 2.78D-09 XBig12= 1.19D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 200 with 36 vectors. Isotropic polarizability for W= 0.000000 53.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT314.200S 2025-02-12T16:57:05.000 -10.27976 -10.26042 -1.16312 -1.08301 -0.86049 -0.78550 -0.68032 -0.59633 -0.55234 -0.53574 -0.51197 -0.48182 -0.47459 -0.46690 -0.43639 -0.41920 -0.38769 -0.33549 -0.27196 -0.23579 -0.05083 -0.01776 -0.01525 0.09967 0.11244 0.14347 0.14920 0.18294 0.20810 0.27853 0.28980 0.33741 0.40812 0.45709 0.49379 0.50734 0.53420 0.56220 0.58188 0.60583 0.62798 0.65117 0.67641 0.69211 0.70978 0.75296 0.77519 0.80024 0.84737 0.85993 0.87134 0.87964 0.89518 0.95570 0.98875 1.00401 1.01050 1.04040 1.06149 1.08889 1.11810 1.12776 1.22236 1.25320 1.36799 1.42061 1.46486 1.50910 1.52011 1.53674 1.59130 1.62787 1.68633 1.71557 1.75739 1.83037 1.85347 1.88783 1.90869 1.92152 1.94400 2.01008 2.01371 2.06553 2.12149 2.17467 2.20524 2.33008 2.36237 2.44217 2.52889 2.54248 2.61330 2.74877 2.81464 2.88086 2.90644 2.93802 2.97771 3.15456 3.28154 3.84144 4.08149 4.17799 4.20145 4.37458 4.51133 4.77662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C O H H H H -0.363688 0.177609 -0.257700 -0.090877 -0.330791 0.453864 -0.354005 0.145396 0.200392 0.186573 0.233227 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C O -0.363688 0.323005 -0.057308 0.095696 -0.097564 0.453864 -0.354005 0.00000 66.112 4.428 63.305 1.780 -0.482 30.667 98.408 14.483 105.549 3.203 4.618 44.161 -226.5422 -3.5286 -1.5698 -0.0003 0.0008 0.0012 2.8505 54.6905 103.8657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -226.5422 54.6905 103.8657 195.5869 328.6478 493.9368 526.1834 541.0628 642.4744 715.2069 756.3744 922.5311 973.4845 989.4464 1065.8627 1168.6049 1239.5297 1416.6014 1442.3958 1472.6469 1718.5260 1839.9754 2256.0462 2933.6849 3201.3777 3218.2532 3228.9506 2.2702 3.6471 9.1190 6.5256 3.1577 2.1074 3.6637 2.4124 2.5090 2.6803 3.8223 3.7266 1.5290 1.9666 2.3491 1.4426 1.1125 1.2455 1.3922 3.4558 7.5326 11.1924 12.6196 1.0824 1.0836 1.0921 1.0885 0.0686 0.0064 0.0580 0.1471 0.2009 0.3029 0.5976 0.4161 0.6102 0.8078 1.2884 1.8686 0.8537 1.1344 1.5724 1.1607 1.0071 1.4727 1.7065 4.4157 13.1072 22.3254 37.8435 5.4884 6.5435 6.6645 6.6863 9.3656 2.1157 0.0522 3.4936 4.4589 19.1148 1.5496 47.5368 31.2849 19.7744 8.8166 33.2560 13.5980 4.4982 10.2616 0.8043 0.9091 7.8788 20.5870 32.1367 54.4338 127.8409 710.4041 117.1385 8.3095 10.1760 3.7959 -0.20 0.04 -0.00 0.21 -0.00 0.00 0.03 0.03 0.07 -0.00 -0.02 0.01 -0.01 -0.02 -0.08 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.84 -0.08 -0.02 0.02 0.17 0.34 -0.00 0.01 0.12 -0.01 -0.01 -0.18 -0.13 -0.04 0.16 0.06 0.07 0.01 0.01 0.02 -0.19 -0.01 0.01 -0.04 0.02 -0.03 0.26 0.03 -0.02 0.01 0.03 -0.01 -0.21 0.28 0.22 0.04 -0.01 -0.02 -0.44 -0.07 -0.01 -0.15 0.03 -0.06 0.66 -0.39 0.06 -0.05 -0.34 0.02 -0.01 -0.03 0.01 0.04 0.04 0.09 0.01 0.04 0.05 -0.05 0.23 -0.04 0.01 0.46 -0.17 0.06 -0.60 -0.01 -0.01 0.03 -0.13 0.06 0.07 0.09 0.01 -0.03 -0.01 -0.12 0.12 -0.21 0.04 0.11 -0.15 -0.03 -0.22 -0.11 -0.04 -0.15 0.01 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