Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RPBEPBE def2SVP FOpt # opt=(maxcyc=15,gdiis) freq em=gd3bj PBEPBE/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.31,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo/em=gd3bj PBEPBE/A_SVP.log # opt=(maxcyc=15,gdiis) freq em=gd3bj PBEPBE/def2SVP 1/6=15,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=1009,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=15,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=1009,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=15,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4564 1.6494 1.0829 1.4595 1.6494 1.0829 1.4595 1.0782 1.3525 1.0838 1.473 1.0846 1.5341 1.5341 1.0807 1.3266 1.0821 1.0807 1.3266 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.9932 121.9162 108.9563 114.4418 118.0493 115.9932 121.9162 108.9563 114.4418 118.0493 116.7825 113.0549 116.7825 113.0549 123.9769 120.8963 119.3167 119.787 112.6913 110.1694 110.1694 112.2372 112.2372 98.4877 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -156.9277 156.9277 0.0 -5.9511 147.5805 -140.5589 12.9727 43.6536 -134.19 -29.5937 152.5627 -159.8703 22.2861 5.9511 -147.5805 140.5589 -12.9727 -43.6536 134.19 29.5937 -152.5627 159.8703 -22.2861 -151.3269 28.6731 151.3269 -28.6731 0.0 180.0 180.0 -53.802 53.802 0.0 126.198 -126.198 -146.46 36.1269 -20.0067 162.5802 98.313 -79.1001 146.46 -36.1269 20.0067 -162.5802 -98.313 79.1001 4.2279 -178.0268 -173.0064 4.7389 -4.2279 178.0268 173.0064 -4.7389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 105 75 A' A" 99 72 A' A" 288 180 429.9419870981 12 2.25e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.01059 0.01214 0.01552 0.01819 0.02000 0.02021 0.02174 0.02456 0.02637 0.02795 0.03137 0.03318 0.04061 0.07415 0.08196 0.09399 0.10152 0.11040 0.13178 0.14698 0.15255 0.15822 0.15948 0.15991 0.16051 0.16904 0.18953 0.20949 0.21659 0.26709 0.27012 0.30524 0.31720 0.33630 0.34239 0.35453 0.35558 0.35642 0.35716 0.35746 0.35871 0.35909 0.36144 0.37458 0.45940 0.53845 0.56854 1 2 0.00028239 0.00000009 0.00000198 0.00000198 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.84621 3.09006 2.08110 2.73050 3.09006 2.08110 2.73050 2.07696 2.61622 2.07962 2.75774 2.08287 2.92027 2.92027 2.07807 2.57740 2.07946 2.07807 2.57740 2.07946 2.01246 2.09237 1.94555 2.00941 2.07861 2.01246 2.09237 1.94555 2.00941 2.07861 2.02366 2.00454 2.02366 2.00454 2.13291 2.11521 2.06433 2.10364 2.01544 1.97483 1.97483 1.97393 1.97393 1.48816 2.03672 2.07781 2.16724 2.10067 2.07171 2.11030 2.03672 2.07781 2.16724 2.10067 2.07171 2.11030 -0.00000 -2.67269 2.67269 0.00000 -0.06353 2.58016 -2.50022 0.14346 0.71602 -2.39170 -0.53206 2.64340 -2.91208 0.26339 0.06353 -2.58016 2.50022 -0.14346 -0.71602 2.39170 0.53206 -2.64340 2.91208 -0.26339 -2.60926 0.53233 2.60926 -0.53233 0.00000 3.14159 3.14159 -0.82804 0.82804 0.00000 2.31356 -2.31356 -2.65681 0.42986 -0.32325 2.76342 1.65103 -1.54548 2.65681 -0.42986 0.32325 -2.76342 -1.65103 1.54548 0.24315 -2.93307 -2.95775 0.14921 -0.24315 2.93307 2.95775 -0.14921 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00024 -0.00006 -0.00001 -0.00017 -0.00006 -0.00001 -0.00017 0.00000 0.00006 -0.00001 -0.00018 -0.00001 0.00004 0.00004 0.00000 0.00016 -0.00001 0.00000 0.00016 -0.00001 -0.00004 -0.00014 0.00011 0.00002 0.00009 -0.00004 -0.00014 0.00011 0.00002 0.00009 -0.00010 0.00009 -0.00010 0.00009 -0.00002 0.00001 -0.00000 -0.00001 0.00022 0.00018 0.00018 0.00008 0.00008 -0.00102 -0.00004 0.00004 -0.00003 -0.00007 0.00012 -0.00005 -0.00004 0.00004 -0.00003 -0.00007 0.00012 -0.00005 0.00000 0.00018 -0.00018 0.00000 0.00007 0.00001 -0.00021 -0.00027 -0.00025 -0.00028 -0.00015 -0.00018 -0.00047 -0.00050 -0.00007 -0.00001 0.00021 0.00027 0.00025 0.00028 0.00015 0.00018 0.00047 0.00050 0.00008 0.00008 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00052 -0.00052 0.00000 0.00052 -0.00052 -0.00023 -0.00093 0.00034 -0.00036 -0.00001 -0.00071 0.00023 0.00093 -0.00034 0.00036 0.00001 0.00071 0.00080 0.00083 0.00004 0.00008 -0.00080 -0.00083 -0.00004 -0.00008 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00000 0.00002 0.00002 0.00005 0.00024 -0.00007 -0.00001 -0.00017 -0.00007 -0.00001 -0.00017 0.00000 0.00006 -0.00001 -0.00017 -0.00001 0.00003 0.00003 -0.00000 0.00016 -0.00001 -0.00000 0.00016 -0.00001 -0.00004 -0.00014 0.00010 0.00002 0.00009 -0.00004 -0.00014 0.00010 0.00002 0.00009 -0.00009 0.00009 -0.00009 0.00009 -0.00003 0.00001 -0.00001 -0.00000 0.00021 0.00018 0.00018 0.00008 0.00008 -0.00102 -0.00003 0.00003 -0.00004 -0.00007 0.00013 -0.00006 -0.00003 0.00003 -0.00004 -0.00007 0.00013 -0.00006 0.00000 0.00017 -0.00017 0.00000 0.00008 0.00001 -0.00021 -0.00028 -0.00025 -0.00026 -0.00015 -0.00016 -0.00046 -0.00047 -0.00008 -0.00001 0.00021 0.00028 0.00025 0.00026 0.00015 0.00016 0.00046 0.00047 0.00009 0.00009 -0.00009 -0.00009 -0.00000 0.00000 0.00000 0.00052 -0.00052 -0.00000 0.00052 -0.00052 -0.00021 -0.00094 0.00036 -0.00037 0.00001 -0.00071 0.00021 0.00094 -0.00036 0.00037 -0.00001 0.00071 0.00080 0.00081 0.00002 0.00003 -0.00080 -0.00081 -0.00002 -0.00003 2.84645 3.08999 2.08109 2.73033 3.08999 2.08109 2.73033 2.07696 2.61628 2.07961 2.75757 2.08286 2.92030 2.92030 2.07807 2.57756 2.07946 2.07807 2.57756 2.07946 2.01242 2.09223 1.94566 2.00943 2.07870 2.01242 2.09223 1.94566 2.00943 2.07870 2.02356 2.00464 2.02356 2.00464 2.13288 2.11523 2.06432 2.10364 2.01565 1.97501 1.97501 1.97401 1.97401 1.48714 2.03669 2.07783 2.16720 2.10060 2.07184 2.11024 2.03669 2.07783 2.16720 2.10060 2.07184 2.11024 0.00000 -2.67252 2.67252 0.00000 -0.06345 2.58017 -2.50044 0.14318 0.71577 -2.39196 -0.53221 2.64325 -2.91254 0.26292 0.06345 -2.58017 2.50044 -0.14318 -0.71577 2.39196 0.53221 -2.64325 2.91254 -0.26292 -2.60917 0.53242 2.60917 -0.53242 0.00000 3.14159 3.14159 -0.82751 0.82751 0.00000 2.31408 -2.31408 -2.65702 0.42893 -0.32290 2.76305 1.65104 -1.54620 2.65702 -0.42893 0.32290 -2.76305 -1.65104 1.54620 0.24395 -2.93226 -2.95773 0.14924 -0.24395 2.93226 2.95773 -0.14924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001398 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.699314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5061 1.6352 1.1013 1.4449 1.6352 1.1013 1.4449 1.0991 1.3844 1.1005 1.4593 1.1022 1.5453 1.5453 1.0997 1.3639 1.1004 1.0997 1.3639 1.1004 -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|-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 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.3054 119.884 111.472 115.1308 119.0953 115.3054 119.884 111.472 115.1308 119.0953 115.9469 114.8519 115.9469 114.8519 122.2069 121.1928 118.2775 120.5297 115.4762 113.1494 113.1494 113.0977 113.0977 85.2653 116.6953 119.0495 124.1737 120.3594 118.7004 120.9112 116.6953 119.0495 124.1737 120.3594 118.7004 120.9112 -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|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -153.134 153.134 0.0 -3.6399 147.8321 -143.2522 8.2198 41.0248 -137.0342 -30.485 151.4559 -166.8499 15.0911 3.6399 -147.8321 143.2522 -8.2198 -41.0248 137.0342 30.485 -151.4559 166.8499 -15.0911 -149.4997 30.5003 149.4997 -30.5003 0.0 180.0 180.0 -47.443 47.443 0.0 132.557 -132.557 -152.224 24.6294 -18.5211 158.3323 94.5968 -88.5497 152.224 -24.6294 18.5211 -158.3323 -94.5968 88.5497 13.9316 -168.0528 -169.4665 8.5491 -13.9316 168.0528 169.4665 -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|-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|-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|-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|-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 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 0.000000 1.456356 0.000000 1.649366 1.649366 0.000000 1.082932 2.162434 2.248021 0.000000 2.162434 1.082932 2.248021 2.405578 0.000000 2.342132 2.342132 1.078199 2.489893 2.489893 0.000000 2.509370 2.509370 1.352520 3.339866 3.339866 2.149831 0.000000 3.488956 3.488956 2.123554 4.189874 4.189874 2.511876 1.083843 0.000000 2.815850 2.815850 2.439247 3.852699 3.852699 3.450829 1.472981 2.220490 0.000000 3.870057 3.870057 3.357563 4.881946 4.881946 4.278563 2.139779 2.430555 1.084610 0.000000 2.425405 3.044220 2.925106 3.358352 4.107223 3.937306 2.466013 3.318373 1.534055 2.188389 0.000000 3.432611 4.065689 3.991414 4.295207 5.127359 4.991442 3.390194 4.101862 2.246992 2.466534 1.080711 0.000000 1.459519 2.549247 2.615859 2.188469 3.464842 3.488565 2.799326 3.757311 2.462414 3.354373 1.326621 2.127511 0.000000 2.178744 3.396477 3.563656 2.491799 4.174110 4.310975 3.839858 4.746093 3.472577 4.269447 2.107546 2.499785 1.082062 0.000000 3.044220 2.425405 2.925106 4.107223 3.358352 3.937306 2.466013 3.318373 1.534055 2.188389 2.324078 2.956906 2.954860 3.908447 0.000000 4.065689 3.432611 3.991414 5.127359 4.295207 4.991442 3.390194 4.101862 2.246992 2.466534 2.956906 3.259510 3.781995 4.630751 1.080711 0.000000 2.549247 1.459519 2.615859 3.464842 2.188469 3.488565 2.799326 3.757311 2.462414 3.354373 2.954860 3.781995 2.999586 3.892826 1.326621 2.127511 0.000000 3.396477 2.178744 3.563656 4.174110 2.491799 4.310975 3.839858 4.746093 3.472577 4.269447 3.908447 4.630751 3.892826 4.661722 2.107546 2.499785 1.082062 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 2.4622637 2.3180913 2.0260166 -10.13360 -10.13194 -10.13175 -10.12929 -10.11093 -10.09523 -10.09522 -10.07762 -10.07755 -1.02908 -0.92737 -0.88382 -0.88014 -0.77854 -0.75550 -0.73312 -0.68561 -0.64668 -0.63032 -0.61048 -0.59841 -0.59424 -0.59049 -0.53422 -0.52673 -0.50530 -0.50460 -0.50330 -0.47887 -0.42171 -0.39619 -0.31220 -0.21575 -0.18818 -0.14278 -0.10106 -0.10090 -0.08893 -0.07869 -0.07504 -0.05281 -0.03083 -0.03040 -0.01605 -0.01536 -0.00461 0.02636 0.03668 0.05403 0.06585 0.12114 0.14874 0.16024 0.17478 0.19080 0.19373 0.21036 0.22410 0.23171 0.26415 0.26730 0.29311 0.30581 0.31959 0.32105 0.33570 0.35994 0.37184 0.37571 0.38850 0.41593 0.41698 0.42507 0.43676 0.44440 0.44514 0.46856 0.48110 0.48307 0.48424 0.49939 0.50309 0.51194 0.51400 0.52283 0.55076 0.57222 0.58019 0.61193 0.61737 0.63764 0.69240 0.70776 0.81485 0.82790 0.86735 0.92490 0.97927 1.03631 1.05572 1.11808 1.13434 1.18496 1.22484 1.26823 1.27237 1.31607 1.32879 1.37283 1.39286 1.39445 1.41779 1.45264 1.47868 1.50964 1.51170 1.52249 1.53428 1.54705 1.55450 1.57979 1.59021 1.59047 1.63096 1.64668 1.66509 1.69929 1.70894 1.72005 1.72061 1.74161 1.76322 1.77100 1.79973 1.81595 1.82256 1.83565 1.84788 1.88935 1.89859 1.94448 1.94595 1.96765 2.05131 2.05334 2.11077 2.13334 2.13606 2.14626 2.21261 2.24849 2.30671 2.33095 2.34472 2.40648 2.43208 2.43959 2.48836 2.51777 2.54688 2.55056 2.57038 2.59185 2.63741 2.66316 2.75361 2.79406 2.83246 2.91712 3.14661 3.16233 1-A'. -1.1325 -0.3901 0.0000 1.1978 -41.4975 -35.5713 -43.2286 1.8034 -0.0000 0.0000 -1.3984 4.5279 -3.1295 1.8034 -0.0000 0.0000 -15.3737 -1.1943 0.0000 -2.6400 3.2921 -0.0000 14.5628 -4.9559 -0.0000 0.0000 -260.8670 -332.2089 -342.7862 -18.3037 0.0000 -6.4283 -0.0000 0.0000 -0.0000 -95.6338 -94.6996 -107.3928 0.0000 -0.0000 -4.7187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0447,-1.3107,.7531;-.0447,-1.3107,-.7531;-1.3688,-.716,0;-.252,-2.2845,1.2238;-.252,-2.2845,-1.2238;-2.2548,-1.3664,0;-1.4671,.6649,0;-2.4466,1.1666,0;-.2343,1.4458,0;-.3663,2.5401,0;.7932,.9591,1.0467;1.4927,1.7113,1.4392;.7416,-.3354,1.473;1.3205,-.6656,2.3487;.7932,.9591,-1.0467;1.4927,1.7113,-1.4392;.7416,-.3354,-1.473;1.3205,-.6656,-2.3487; 0.000000 1.506147 0.000000 1.635188 1.635188 0.000000 1.101269 2.213424 2.281440 0.000000 2.213424 1.101269 2.281440 2.447605 0.000000 2.335487 2.335487 1.099079 2.520268 2.520268 0.000000 2.548212 2.548212 1.384445 3.416612 3.416612 2.178677 0.000000 3.531721 3.531721 2.169314 4.268945 4.268945 2.540219 1.100487 0.000000 2.863817 2.863817 2.441437 3.925960 3.925960 3.462784 1.459336 2.229879 0.000000 3.936899 3.936899 3.406975 4.978693 4.978693 4.339045 2.174459 2.492913 1.102210 0.000000 2.437234 3.015450 2.928379 3.412381 4.094866 3.974064 2.508167 3.410975 1.545343 2.222466 0.000000 3.459320 4.037588 4.018848 4.365381 5.108976 5.058354 3.453499 4.229205 2.263672 2.492742 1.099667 0.000000 1.444919 2.554387 2.601626 2.201843 3.472570 3.494442 2.837105 3.819804 2.509013 3.415551 1.363900 2.180462 0.000000 2.196773 3.449745 3.570835 2.521610 4.225616 4.334706 3.880391 4.802537 3.520226 4.317204 2.147814 2.550850 1.100405 0.000000 3.015450 2.437234 2.928379 4.094866 3.412381 3.974064 2.508167 3.410975 1.545343 2.222466 2.093306 2.689712 2.833212 3.800808 0.000000 4.037588 3.459320 4.018848 5.108976 4.365381 5.058354 3.453499 4.229205 2.263672 2.492742 2.689712 2.878356 3.637862 4.475214 1.099667 0.000000 2.554387 1.444919 2.601626 3.472570 2.201843 3.494442 2.837105 3.819804 2.509013 3.415551 2.833212 3.637862 2.945995 3.879346 1.363900 2.180462 0.000000 3.449745 2.196773 3.570835 4.225616 2.521610 4.334706 3.880391 4.802537 3.520226 4.317204 3.800808 4.475214 3.879346 4.697372 2.147814 2.550850 1.100405 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0151,-1.3109,.7531;.0151,-1.3109,-.7531;-1.3315,-.7694,0;-.1533,-2.2922,1.2238;-.1533,-2.2922,-1.2238;-2.191,-1.4544,0;-1.4847,.6066,0;-2.4834,1.0689,0;-.2839,1.4359,0;-.4592,2.5241,0;.7621,.9904,1.0467;1.4312,1.7698,1.4392;.7621,-.3052,1.473;1.3536,-.6121,2.3487;.7621,.9904,-1.0467;1.4312,1.7698,-1.4392;.7621,-.3052,-1.473;1.3536,-.6121,-2.3487; 2.4996019 2.2326810 2.0648922 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (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")|(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')|(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")|(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')|(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')|(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')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 0.000320100 0.006506352 0.005838665 0.000320100 0.006506352 -0.005838665 0.013915590 -0.011182994 -0.000000000 -0.002304720 -0.012002824 0.006005472 -0.002304720 -0.012002824 -0.006005472 -0.011343622 -0.008565819 -0.000000000 0.001600943 0.013882644 0.000000000 -0.011062897 0.006188641 0.000000000 -0.004116382 -0.004758675 -0.000000000 -0.001391255 0.012403800 0.000000000 -0.001552029 0.014989685 -0.010935411 0.008070731 0.009593646 0.005069061 -0.004676071 -0.018708224 -0.001239923 0.006340801 -0.004362434 0.010849456 -0.001552029 0.014989685 0.010935411 0.008070731 0.009593646 -0.005069061 -0.004676071 -0.018708224 0.001239923 0.006340801 -0.004362434 -0.010849456 0.018708224 0.008339834 9 -347.346466940 PT552S Fri Mar 1 16:09:58 2024 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H 0.005213 0.005213 -0.123470 0.095976 0.095976 0.103257 0.199141 0.093684 -0.059875 0.068468 -0.025038 0.073641 0.142039 0.067567 -0.025038 0.073641 0.142039 0.067567 1.00000 -10.12834 -10.12662 -10.12655 -10.12447 -10.11846 -10.11344 -10.11343 -10.08667 -10.08662 -1.02233 -0.92996 -0.87723 -0.87403 -0.77401 -0.74904 -0.73513 -0.67806 -0.63704 -0.62610 -0.61301 -0.59362 -0.59229 -0.58340 -0.52630 -0.51849 -0.50796 -0.50778 -0.50413 -0.47484 -0.42911 -0.38492 -0.30189 -0.23028 -0.18361 -0.14592 -0.10297 -0.09863 -0.08762 -0.08182 -0.07012 -0.05631 -0.03241 -0.03070 -0.02060 -0.01331 -0.00334 0.01382 0.03879 0.04140 0.04274 0.11783 0.14208 0.15945 0.17775 0.18048 0.19215 0.20409 0.22760 0.23513 0.27076 0.27080 0.29812 0.30041 0.31088 0.31302 0.32167 0.35010 0.36941 0.37025 0.38344 0.41562 0.41776 0.41873 0.43045 0.43506 0.43602 0.45776 0.47106 0.47391 0.49693 0.49984 0.50209 0.50571 0.52042 0.53850 0.54491 0.55800 0.57251 0.59670 0.60629 0.61038 0.70702 0.71633 0.80746 0.81125 0.86197 0.92070 0.99922 1.05502 1.05531 1.10615 1.11518 1.19276 1.19308 1.24159 1.26202 1.30786 1.32445 1.36363 1.36917 1.38798 1.42942 1.44056 1.45048 1.49534 1.50609 1.53020 1.53133 1.54159 1.56361 1.57204 1.57451 1.58535 1.60666 1.64110 1.65773 1.68197 1.69606 1.70397 1.71881 1.73467 1.73673 1.74161 1.76635 1.80204 1.80432 1.82587 1.85799 1.86832 1.91124 1.92449 1.93638 1.97020 2.00266 2.04510 2.09116 2.10945 2.13068 2.13298 2.19148 2.20709 2.28922 2.30400 2.32058 2.33772 2.40706 2.43802 2.45969 2.48635 2.51074 2.51171 2.53291 2.54536 2.58542 2.63764 2.67895 2.78020 2.78979 2.84645 3.09251 3.12978 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.036059 -0.036059 -0.145458 0.105021 0.105021 0.111478 0.242028 0.096076 -0.068177 0.089711 -0.079299 0.096109 0.170679 0.080720 -0.079299 0.096109 0.170679 0.080720 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6570 -0.0648 0.0000 0.6602 -41.3189 -35.3522 -43.3783 2.1675 0.0000 0.0000 -1.3024 4.6643 -3.3619 2.1675 0.0000 0.0000 -14.8160 -0.2109 -0.0000 -1.7974 4.5976 0.0000 15.3332 -5.5899 -0.0000 -0.0000 -270.4295 -336.5237 -319.3016 -15.8828 0.0000 -4.0039 0.0000 0.0000 0.0000 -99.0726 -93.3261 -108.3893 0.0000 -0.0000 -5.5218 (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")|(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')|(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')|(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")|(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")|(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')|(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')|(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')|(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')|(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')|(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')|(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')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A") 0 1-A' -347.3464669 3.627E-9 4.825E-6 -0.8332584,3.3327356,-2.4994772,1.7826132,0.,0. CS [SG(C3H3),X(C6H6)] -0.2593022 -0.0152024 0. 0.000001720 -0.000000040 0.000009967 0.000001720 -0.000000040 -0.000009967 0.000000899 0.000006371 0.000000000 -0.000001814 -0.000000903 -0.000001621 -0.000001814 -0.000000903 0.000001621 0.000001202 -0.000001858 -0.000000000 -0.000001783 -0.000008044 -0.000000000 0.000000177 0.000000928 0.000000000 -0.000005862 0.000012394 0.000000000 0.000000125 -0.000000391 0.000000000 0.000004251 0.000004314 -0.000014016 0.000000184 -0.000000513 0.000002644 -0.000002305 -0.000009960 0.000004084 0.000000586 0.000002403 0.000000579 0.000004251 0.000004314 0.000014016 0.000000184 -0.000000513 -0.000002644 -0.000002305 -0.000009960 -0.000004084 0.000000586 0.000002403 -0.000000579 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0447,-1.3107,.7531;-.0447,-1.3107,-.7531;-1.3688,-.716,0;-.252,-2.2845,1.2238;-.252,-2.2845,-1.2238;-2.2548,-1.3664,0;-1.4671,.6649,0;-2.4466,1.1666,0;-.2343,1.4458,0;-.3663,2.5401,0;.7932,.9591,1.0467;1.4927,1.7113,1.4392;.7416,-.3354,1.473;1.3205,-.6656,2.3487;.7932,.9591,-1.0467;1.4927,1.7113,-1.4392;.7416,-.3354,-1.473;1.3205,-.6656,-2.3487; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPBEPBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0447,-1.3107,.7531;-.0447,-1.3107,-.7531;-1.3688,-.716,0;-.252,-2.2845,1.2238;-.252,-2.2845,-1.2238;-2.2548,-1.3664,0;-1.4671,.6649,0;-2.4466,1.1666,0;-.2343,1.4458,0;-.3663,2.5401,0;.7932,.9591,1.0467;1.4927,1.7113,1.4392;.7416,-.3354,1.473;1.3205,-.6656,2.3487;.7932,.9591,-1.0467;1.4927,1.7113,-1.4392;.7416,-.3354,-1.473;1.3205,-.6656,-2.3487; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5061 1.6352 1.1013 1.4449 1.6352 1.1013 1.4449 1.0991 1.3844 1.1005 1.4593 1.1022 1.5453 1.5453 1.0997 1.3639 1.1004 1.0997 1.3639 1.1004 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|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 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.3054 119.884 111.472 115.1308 119.0953 115.3054 119.884 111.472 115.1308 119.0953 115.9469 114.8519 115.9469 114.8519 122.2069 121.1928 118.2775 120.5297 115.4762 113.1494 113.1494 113.0977 113.0977 85.2653 116.6953 119.0495 124.1737 120.3594 118.7004 120.9112 116.6953 119.0495 124.1737 120.3594 118.7004 120.9112 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|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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -153.134 153.134 0.0 -3.6399 147.8321 -143.2522 8.2198 41.0248 -137.0342 -30.485 151.4559 -166.8499 15.0911 3.6399 -147.8321 143.2522 -8.2198 -41.0248 137.0342 30.485 -151.4559 166.8499 -15.0911 -149.4997 30.5003 149.4997 -30.5003 0.0 180.0 180.0 -47.443 47.443 0.0 132.557 -132.557 -152.224 24.6294 -18.5211 158.3323 94.5968 -88.5497 152.224 -24.6294 18.5211 -158.3323 -94.5968 88.5497 13.9316 -168.0528 -169.4665 8.5491 -13.9316 168.0528 169.4665 -8.5491 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|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|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|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|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. local minimum 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. 0.00087 0.00547 0.01082 0.01230 0.01297 0.01398 0.01399 0.01733 0.01846 0.02037 0.02179 0.02804 0.02938 0.03010 0.05113 0.05124 0.05610 0.06109 0.06525 0.09237 0.09708 0.09862 0.09936 0.09994 0.10370 0.11268 0.13392 0.13523 0.15684 0.16209 0.21647 0.22634 0.27916 0.28199 0.33143 0.33528 0.34080 0.34428 0.34467 0.34766 0.34857 0.34897 0.34981 0.34990 0.35023 0.39481 0.46095 0.52386 Angle between quadratic step and forces= 58.83 degrees. 1 2 3 0.00099691 0.00000120 0.00000000 0.00000097 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.84621 3.09006 2.08110 2.73050 3.09006 2.08110 2.73050 2.07696 2.61622 2.07962 2.75774 2.08287 2.92027 2.92027 2.07807 2.57740 2.07946 2.07807 2.57740 2.07946 2.01246 2.09237 1.94555 2.00941 2.07861 2.01246 2.09237 1.94555 2.00941 2.07861 2.02366 2.00454 2.02366 2.00454 2.13291 2.11521 2.06433 2.10364 2.01544 1.97483 1.97483 1.97393 1.97393 1.48816 2.03672 2.07781 2.16724 2.10067 2.07171 2.11030 2.03672 2.07781 2.16724 2.10067 2.07171 2.11030 0.00000 -2.67269 2.67269 -0.00000 -0.06353 2.58016 -2.50022 0.14346 0.71602 -2.39170 -0.53206 2.64340 -2.91208 0.26339 0.06353 -2.58016 2.50022 -0.14346 -0.71602 2.39170 0.53206 -2.64340 2.91208 -0.26339 -2.60926 0.53233 2.60926 -0.53233 0.00000 3.14159 3.14159 -0.82804 0.82804 -0.00000 2.31356 -2.31356 -2.65681 0.42986 -0.32325 2.76342 1.65103 -1.54548 2.65681 -0.42986 0.32325 -2.76342 -1.65103 1.54548 0.24315 -2.93307 -2.95775 0.14921 -0.24315 2.93307 2.95775 -0.14921 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00087 -0.00032 -0.00003 -0.00060 -0.00032 -0.00003 -0.00060 0.00001 0.00026 -0.00004 -0.00065 -0.00003 0.00011 0.00011 -0.00001 0.00057 -0.00003 -0.00001 0.00057 -0.00003 -0.00013 -0.00051 0.00041 0.00011 0.00029 -0.00013 -0.00051 0.00041 0.00011 0.00029 -0.00026 0.00031 -0.00026 0.00031 -0.00018 0.00003 -0.00005 0.00002 0.00073 0.00067 0.00067 0.00028 0.00028 -0.00367 -0.00012 0.00008 -0.00010 -0.00026 0.00040 -0.00014 -0.00012 0.00008 -0.00010 -0.00026 0.00040 -0.00014 -0.00000 0.00070 -0.00070 -0.00000 0.00033 0.00004 -0.00074 -0.00103 -0.00085 -0.00088 -0.00049 -0.00052 -0.00169 -0.00172 -0.00033 -0.00004 0.00074 0.00103 0.00085 0.00088 0.00049 0.00052 0.00169 0.00172 0.00033 0.00033 -0.00033 -0.00033 -0.00000 -0.00000 -0.00000 0.00186 -0.00186 0.00000 0.00186 -0.00186 -0.00068 -0.00335 0.00135 -0.00132 0.00011 -0.00256 0.00068 0.00335 -0.00135 0.00132 -0.00011 0.00256 0.00282 0.00286 -0.00006 -0.00002 -0.00282 -0.00286 0.00006 0.00002 0.00087 -0.00032 -0.00003 -0.00060 -0.00032 -0.00003 -0.00060 0.00001 0.00026 -0.00004 -0.00065 -0.00003 0.00011 0.00011 -0.00001 0.00057 -0.00003 -0.00001 0.00057 -0.00003 -0.00013 -0.00051 0.00041 0.00011 0.00029 -0.00013 -0.00051 0.00041 0.00011 0.00029 -0.00026 0.00031 -0.00026 0.00031 -0.00018 0.00003 -0.00005 0.00002 0.00073 0.00067 0.00067 0.00028 0.00028 -0.00367 -0.00012 0.00008 -0.00010 -0.00027 0.00040 -0.00014 -0.00012 0.00008 -0.00010 -0.00027 0.00040 -0.00014 0.00000 0.00070 -0.00070 0.00000 0.00033 0.00004 -0.00074 -0.00103 -0.00085 -0.00088 -0.00049 -0.00052 -0.00169 -0.00172 -0.00033 -0.00004 0.00074 0.00103 0.00085 0.00088 0.00049 0.00052 0.00169 0.00172 0.00033 0.00033 -0.00033 -0.00033 0.00000 0.00000 0.00000 0.00186 -0.00186 0.00000 0.00186 -0.00186 -0.00068 -0.00335 0.00135 -0.00132 0.00011 -0.00256 0.00068 0.00335 -0.00135 0.00132 -0.00011 0.00256 0.00282 0.00286 -0.00006 -0.00002 -0.00282 -0.00286 0.00006 0.00002 2.84708 3.08973 2.08106 2.72990 3.08973 2.08106 2.72990 2.07697 2.61648 2.07958 2.75710 2.08284 2.92039 2.92039 2.07806 2.57796 2.07944 2.07806 2.57796 2.07944 2.01233 2.09186 1.94596 2.00952 2.07889 2.01233 2.09186 1.94596 2.00952 2.07889 2.02340 2.00485 2.02340 2.00485 2.13273 2.11525 2.06428 2.10366 2.01617 1.97550 1.97550 1.97420 1.97420 1.48449 2.03660 2.07788 2.16714 2.10040 2.07212 2.11016 2.03660 2.07788 2.16714 2.10040 2.07212 2.11016 0.00000 -2.67200 2.67200 0.00000 -0.06319 2.58020 -2.50096 0.14243 0.71517 -2.39258 -0.53255 2.64289 -2.91377 0.26167 0.06319 -2.58020 2.50096 -0.14243 -0.71517 2.39258 0.53255 -2.64289 2.91377 -0.26167 -2.60894 0.53266 2.60894 -0.53266 0.00000 3.14159 3.14159 -0.82618 0.82618 0.00000 2.31542 -2.31542 -2.65749 0.42652 -0.32190 2.76210 1.65114 -1.54804 2.65749 -0.42652 0.32190 -2.76210 -1.65114 1.54804 0.24598 -2.93021 -2.95781 0.14919 -0.24598 2.93021 2.95781 -0.14919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.004938 0.000997 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.829704e-08 def2SVP (5D, 7F) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 428.2663806656 18 18 12 2.25e+00 60 F 0.000000 1.506147 0.000000 1.635188 1.635188 0.000000 1.101269 2.213424 2.281440 0.000000 2.213424 1.101269 2.281440 2.447605 0.000000 2.335487 2.335487 1.099079 2.520268 2.520268 0.000000 2.548212 2.548212 1.384445 3.416612 3.416612 2.178677 0.000000 3.531721 3.531721 2.169314 4.268945 4.268945 2.540219 1.100487 0.000000 2.863817 2.863817 2.441437 3.925960 3.925960 3.462784 1.459336 2.229879 0.000000 3.936899 3.936899 3.406975 4.978693 4.978693 4.339045 2.174459 2.492913 1.102210 0.000000 2.437234 3.015450 2.928379 3.412381 4.094866 3.974064 2.508167 3.410975 1.545343 2.222466 0.000000 3.459320 4.037588 4.018848 4.365381 5.108976 5.058354 3.453499 4.229205 2.263672 2.492742 1.099667 0.000000 1.444919 2.554387 2.601626 2.201843 3.472570 3.494442 2.837105 3.819804 2.509013 3.415551 1.363900 2.180462 0.000000 2.196773 3.449745 3.570835 2.521610 4.225616 4.334706 3.880391 4.802537 3.520226 4.317204 2.147814 2.550850 1.100405 0.000000 3.015450 2.437234 2.928379 4.094866 3.412381 3.974064 2.508167 3.410975 1.545343 2.222466 2.093306 2.689712 2.833212 3.800808 0.000000 4.037588 3.459320 4.018848 5.108976 4.365381 5.058354 3.453499 4.229205 2.263672 2.492742 2.689712 2.878356 3.637862 4.475214 1.099667 0.000000 2.554387 1.444919 2.601626 3.472570 2.201843 3.494442 2.837105 3.819804 2.509013 3.415551 2.833212 3.637862 2.945995 3.879346 1.363900 2.180462 0.000000 3.449745 2.196773 3.570835 4.225616 2.521610 4.334706 3.880391 4.802537 3.520226 4.317204 3.800808 4.475214 3.879346 4.697372 2.147814 2.550850 1.100405 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0151,-1.3109,.7531;.0151,-1.3109,-.7531;-1.3315,-.7694,0;-.1533,-2.2922,1.2238;-.1533,-2.2922,-1.2238;-2.191,-1.4544,0;-1.4847,.6066,0;-2.4834,1.0689,0;-.2839,1.4359,0;-.4592,2.5241,0;.7621,.9904,1.0467;1.4312,1.7698,1.4392;.7621,-.3052,1.473;1.3536,-.6121,2.3487;.7621,.9904,-1.0467;1.4312,1.7698,-1.4392;.7621,-.3052,-1.473;1.3536,-.6121,-2.3487; 2.4996019 2.2326810 2.0648922 (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')|(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')|(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')|(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")|(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")|(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')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') 1 -347.346466940 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=162305350. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 2.56D+02 1.34D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 1.25D+02 3.08D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 1.38D+00 1.45D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 4.36D-03 8.95D-03. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 4.80D-06 2.61D-04. 13 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 9.11D-10 2.99D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.69D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 211 with 39 vectors. Isotropic polarizability for W= 0.000000 84.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT433.500S Fri Mar 1 16:11:25 2024 -10.12834 -10.12662 -10.12655 -10.12447 -10.11846 -10.11344 -10.11343 -10.08667 -10.08662 -1.02233 -0.92996 -0.87723 -0.87403 -0.77401 -0.74904 -0.73513 -0.67806 -0.63704 -0.62610 -0.61301 -0.59362 -0.59229 -0.58340 -0.52630 -0.51849 -0.50796 -0.50778 -0.50413 -0.47484 -0.42911 -0.38492 -0.30189 -0.23028 -0.18361 -0.14592 -0.10297 -0.09863 -0.08762 -0.08182 -0.07012 -0.05631 -0.03241 -0.03070 -0.02060 -0.01331 -0.00334 0.01382 0.03879 0.04140 0.04274 0.11783 0.14208 0.15945 0.17775 0.18048 0.19215 0.20409 0.22760 0.23513 0.27076 0.27080 0.29812 0.30041 0.31088 0.31302 0.32167 0.35010 0.36941 0.37025 0.38344 0.41562 0.41776 0.41873 0.43045 0.43506 0.43602 0.45776 0.47106 0.47391 0.49693 0.49984 0.50209 0.50571 0.52042 0.53850 0.54491 0.55800 0.57251 0.59670 0.60629 0.61038 0.70702 0.71633 0.80746 0.81125 0.86197 0.92070 0.99922 1.05502 1.05531 1.10615 1.11518 1.19276 1.19308 1.24159 1.26202 1.30786 1.32445 1.36363 1.36917 1.38798 1.42942 1.44056 1.45048 1.49534 1.50609 1.53020 1.53133 1.54159 1.56361 1.57204 1.57451 1.58535 1.60666 1.64110 1.65773 1.68197 1.69606 1.70397 1.71881 1.73467 1.73673 1.74161 1.76635 1.80204 1.80432 1.82587 1.85799 1.86832 1.91124 1.92449 1.93638 1.97020 2.00266 2.04510 2.09116 2.10945 2.13068 2.13298 2.19148 2.20709 2.28922 2.30400 2.32058 2.33772 2.40706 2.43802 2.45969 2.48635 2.51074 2.51171 2.53291 2.54536 2.58542 2.63764 2.67895 2.78020 2.78979 2.84645 3.09251 3.12978 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.036059 -0.036059 -0.145458 0.105021 0.105021 0.111478 0.242028 0.096076 -0.068178 0.089711 -0.079299 0.096109 0.170679 0.080720 -0.079299 0.096109 0.170679 0.080720 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.068962 0.068962 -0.033980 0.338104 0.021533 0.016810 0.251399 0.016810 0.251399 1.00000 80.148 3.986 92.518 0.000 0.000 80.299 184.545 3.439 214.354 -0.000 0.000 169.460 -0.0002 0.0003 0.0009 6.0852 13.1245 13.4793 70.9817 271.1403 381.7565 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 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'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A' 70.9811 271.1403 381.7565 439.1835 452.8701 482.4656 510.7818 582.7194 600.0306 653.9882 719.3155 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