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 31 153 (6D, 7F) 6-31G(d) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RBHandHLYP 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq BHandHLYP/6-31G(d) 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/Data/PCQC/benchmark(3)/benchmark/Try/bench631/BHandHLYP/A_SVP.log # opt=(maxcyc=15,gdiis) freq BHandHLYP/6-31G(d) 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-3/1,2,3 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-3/1,2,3 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 90 63 A' A" 90 63 A' A" 288 153 429.9419870981 12 2.25e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01255 0.01264 0.01583 0.01632 0.01805 0.02008 0.02109 0.02164 0.02562 0.02847 0.02847 0.03671 0.04808 0.05356 0.06216 0.09178 0.09468 0.10181 0.11486 0.12055 0.14873 0.15782 0.15956 0.15990 0.15992 0.16003 0.18098 0.18109 0.20608 0.21574 0.27271 0.27396 0.30207 0.31841 0.33244 0.34225 0.35461 0.35563 0.35642 0.35692 0.35746 0.35842 0.35909 0.36165 0.40705 0.48720 0.53908 0.58636 1 2 0.00013109 0.00000002 0.00000015 0.00000015 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 2.74218 3.10476 2.03850 2.76988 3.10476 2.03850 2.76988 2.02991 2.55917 2.03948 2.79687 2.04300 2.89466 2.89466 2.03359 2.50347 2.03608 2.03359 2.50347 2.03608 2.02680 2.13388 1.89714 2.00042 2.05427 2.02680 2.13388 1.89714 2.00042 2.05427 2.04385 1.97138 2.04385 1.97138 2.15933 2.11172 2.07864 2.09283 1.95642 1.91364 1.91364 1.95674 1.95674 1.75673 2.05243 2.07047 2.15882 2.10758 2.04423 2.13081 2.05243 2.07047 2.15882 2.10758 2.04423 2.13081 -0.00000 -2.74377 2.74377 0.00000 -0.10461 2.57235 -2.44365 0.23331 0.77084 -2.33544 -0.51072 2.66618 -2.77448 0.40242 0.10461 -2.57235 2.44365 -0.23331 -0.77084 2.33544 0.51072 -2.66618 2.77448 -0.40242 -2.64142 0.50017 2.64142 -0.50017 0.00000 3.14159 3.14159 -0.95664 0.95664 -0.00000 2.18496 -2.18496 -2.53593 0.66158 -0.35116 2.84635 1.73159 -1.35408 2.53593 -0.66158 0.35116 -2.84635 -1.73159 1.35408 0.04542 -3.13327 -3.03660 0.06790 -0.04542 3.13327 3.03660 -0.06790 -0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00004 0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00003 -0.00002 0.00007 0.00003 0.00007 -0.00001 0.00007 0.00003 0.00006 -0.00001 -0.00001 0.00008 0.00000 0.00007 0.00008 0.00000 0.00007 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00000 0.00007 0.00000 0.00008 0.00000 -0.00007 0.00000 -0.00007 -0.00000 -0.00008 -0.00000 -0.00001 0.00002 -0.00009 -0.00006 0.00001 -0.00002 0.00009 0.00006 0.00004 -0.00018 -0.00004 0.00012 -0.00018 -0.00004 0.00012 -0.00002 0.00009 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 -0.00003 0.00003 -0.00004 0.00023 -0.00013 0.00019 -0.00007 -0.00011 0.00023 -0.00013 0.00019 -0.00007 -0.00011 0.00019 -0.00007 0.00019 -0.00007 -0.00016 -0.00005 0.00024 -0.00019 0.00010 -0.00003 -0.00003 0.00007 0.00007 -0.00020 0.00006 -0.00007 0.00003 0.00020 -0.00026 0.00006 0.00006 -0.00007 0.00003 0.00020 -0.00026 0.00006 0.00000 0.00006 -0.00006 -0.00000 -0.00003 -0.00015 0.00001 -0.00011 -0.00008 0.00013 0.00003 0.00025 -0.00007 0.00014 0.00003 0.00015 -0.00001 0.00011 0.00008 -0.00013 -0.00003 -0.00025 0.00007 -0.00014 0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00013 -0.00013 -0.00000 0.00013 -0.00013 -0.00001 -0.00031 0.00014 -0.00015 0.00013 -0.00016 0.00001 0.00031 -0.00014 0.00015 -0.00013 0.00016 0.00013 -0.00009 -0.00018 -0.00041 -0.00013 0.00009 0.00018 0.00041 0.00003 -0.00020 0.00003 0.00015 -0.00020 0.00003 0.00015 0.00004 0.00008 0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00003 0.00003 0.00005 0.00003 0.00003 0.00022 -0.00013 0.00019 -0.00007 -0.00010 0.00022 -0.00013 0.00019 -0.00007 -0.00010 0.00019 -0.00008 0.00019 -0.00008 -0.00015 -0.00006 0.00026 -0.00019 0.00011 -0.00004 -0.00004 0.00006 0.00006 -0.00018 0.00006 -0.00008 0.00004 0.00021 -0.00027 0.00006 0.00006 -0.00008 0.00004 0.00021 -0.00027 0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00014 0.00001 -0.00012 -0.00008 0.00010 0.00004 0.00022 -0.00007 0.00012 0.00002 0.00014 -0.00001 0.00012 0.00008 -0.00010 -0.00004 -0.00022 0.00007 -0.00012 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00013 -0.00013 0.00000 0.00013 -0.00013 0.00006 -0.00031 0.00021 -0.00015 0.00021 -0.00016 -0.00006 0.00031 -0.00021 0.00015 -0.00021 0.00016 0.00012 -0.00008 -0.00027 -0.00047 -0.00012 0.00008 0.00027 0.00047 2.74221 3.10456 2.03853 2.77002 3.10456 2.03853 2.77002 2.02995 2.55925 2.03950 2.79685 2.04302 2.89463 2.89463 2.03363 2.50350 2.03611 2.03363 2.50350 2.03611 2.02703 2.13374 1.89732 2.00035 2.05417 2.02703 2.13374 1.89732 2.00035 2.05417 2.04404 1.97130 2.04404 1.97130 2.15918 2.11165 2.07890 2.09263 1.95653 1.91359 1.91359 1.95681 1.95681 1.75655 2.05249 2.07039 2.15886 2.10779 2.04396 2.13087 2.05249 2.07039 2.15886 2.10779 2.04396 2.13087 0.00000 -2.74372 2.74372 0.00000 -0.10463 2.57221 -2.44364 0.23319 0.77076 -2.33534 -0.51068 2.66640 -2.77455 0.40254 0.10463 -2.57221 2.44364 -0.23319 -0.77076 2.33534 0.51068 -2.66640 2.77455 -0.40254 -2.64140 0.50019 2.64140 -0.50019 0.00000 3.14159 3.14159 -0.95651 0.95651 0.00000 2.18508 -2.18508 -2.53587 0.66128 -0.35095 2.84620 1.73180 -1.35424 2.53587 -0.66128 0.35095 -2.84620 -1.73180 1.35424 0.04554 -3.13334 -3.03687 0.06743 -0.04554 3.13334 3.03687 -0.06743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000018 0.000441 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.064051e-07 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 1.4511 1.643 1.0787 1.4658 1.643 1.0787 1.4658 1.0742 1.3543 1.0792 1.48 1.0811 1.5318 1.5318 1.0761 1.3248 1.0774 1.0761 1.3248 1.0774 -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 = 0.0001|-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 18 116.1273 122.262 108.6979 114.6156 117.7009 116.1273 122.262 108.6979 114.6156 117.7009 117.1038 112.9518 117.1038 112.9518 123.7205 120.9925 119.0975 119.9101 112.0946 109.6432 109.6432 112.1131 112.1131 100.6533 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 -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 -157.2065 157.2065 0.0 -5.9935 147.3848 -140.0108 13.3675 44.1659 -133.811 -29.262 152.761 -158.966 23.057 5.9935 -147.3848 140.0108 -13.3675 -44.1659 133.811 29.262 -152.761 158.966 -23.057 -151.3423 28.6577 151.3423 -28.6577 0.0 180.0 180.0 -54.8112 54.8112 0.0 125.1888 -125.1888 -145.2982 37.906 -20.1201 163.0841 99.2129 -77.5829 145.2982 -37.906 20.1201 -163.0841 -99.2129 77.5829 2.6023 -179.5229 -173.9846 3.8903 -2.6023 179.5229 173.9846 -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 -10.84549 -10.82923 -10.82866 -10.81752 -10.80126 -10.78612 -10.78612 -10.76836 -10.76835 -1.22787 -1.11248 -1.06847 -1.06668 -0.93848 -0.91256 -0.88226 -0.81659 -0.77734 -0.75930 -0.72401 -0.71656 -0.71385 -0.70807 -0.63692 -0.62711 -0.61176 -0.60030 -0.59579 -0.55677 -0.49045 -0.45501 -0.23365 -0.12473 -0.08540 -0.05605 -0.00324 0.00530 0.01387 0.02326 0.02685 0.04929 0.07742 0.07826 0.08647 0.08932 0.10830 0.14909 0.16232 0.16417 0.17664 0.26679 0.28611 0.31886 0.32664 0.34350 0.38780 0.40857 0.41300 0.42143 0.43997 0.47126 0.48153 0.49267 0.53235 0.53620 0.56093 0.56304 0.56605 0.58039 0.59851 0.60883 0.67341 0.68425 0.71071 0.72758 0.75375 0.75977 0.76456 0.77697 0.78400 0.78542 0.79708 0.80204 0.80380 0.82321 0.85900 0.89439 0.90432 0.99426 1.02871 1.04817 1.09917 1.13535 1.16120 1.22448 1.25197 1.33252 1.35183 1.39415 1.40847 1.41158 1.46954 1.51412 1.56286 1.59457 1.62916 1.69223 1.69815 1.71376 1.75794 1.76716 1.83027 1.86447 1.88108 1.93148 1.96133 1.96301 1.99362 2.04913 2.09829 2.11134 2.12957 2.13461 2.21209 2.21462 2.24926 2.33855 2.34450 2.35743 2.43219 2.43827 2.44909 2.50121 2.54694 2.54847 2.59612 2.62567 2.68916 2.69953 2.70156 2.85793 2.86123 3.01871 3.07523 4.07635 4.16784 4.20879 4.25339 4.34462 4.36030 4.44681 4.54357 4.66396 1-A'. -1.4391 -0.3311 0.0000 1.4767 -41.0169 -34.7833 -43.4722 1.5187 0.0000 -0.0000 -1.2594 4.9742 -3.7148 1.5187 0.0000 -0.0000 -16.7430 -1.4974 -0.0000 -2.7964 4.4132 -0.0000 14.6486 -5.3867 -0.0000 0.0000 -256.0849 -326.4400 -342.6548 -19.4154 0.0000 -6.0557 -0.0000 0.0000 0.0000 -93.3411 -93.7635 -105.3820 0.0000 0.0000 -4.8668 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:-.0153,-1.3029,.7256;-.0153,-1.3029,-.7256;-1.3621,-.7035,0;-.2658,-2.2385,1.2006;-.2658,-2.2385,-1.2006;-2.2367,-1.3271,0;-1.4038,.6501,0;-2.3457,1.177,0;-.1334,1.4094,0;-.2983,2.4779,0;.7351,.9599,1.179;1.346,1.7038,1.6602;.744,-.3233,1.508;1.3283,-.699,2.3316;.7351,.9599,-1.179;1.346,1.7038,-1.6602;.744,-.3233,-1.508;1.3283,-.699,-2.3316; 0.000000 1.451099 0.000000 1.642970 1.642970 0.000000 1.078726 2.155919 2.235918 0.000000 2.155919 1.078726 2.235918 2.401169 0.000000 2.336954 2.336954 1.074179 2.481207 2.481207 0.000000 2.503730 2.503730 1.354255 3.328734 3.328734 2.145462 0.000000 3.479539 3.479539 2.122258 4.175300 4.175300 2.506508 1.079246 0.000000 2.810176 2.810176 2.444164 3.842655 3.842655 3.451413 1.480039 2.224470 0.000000 3.860165 3.860165 3.354516 4.866869 4.866869 4.270283 2.136120 2.425743 1.081108 0.000000 2.426818 3.051422 2.924932 3.351461 4.110269 3.930934 2.461935 3.305839 1.531790 2.182190 0.000000 3.430345 4.072523 3.985599 4.283784 5.130648 4.977791 3.380563 4.081984 2.243122 2.461516 1.076128 0.000000 1.465756 2.554376 2.618006 2.186803 3.467540 3.487986 2.799045 3.751163 2.458870 3.347653 1.324777 2.120079 0.000000 2.179324 3.393536 3.560101 2.488048 4.169807 4.305810 3.836786 4.738580 3.466718 4.263139 2.105321 2.494884 1.077447 0.000000 3.051422 2.426818 2.924932 4.110269 3.351461 3.930934 2.461935 3.305839 1.531790 2.182190 2.358026 2.997923 2.977692 3.927863 0.000000 4.072523 3.430345 3.985599 5.130648 4.283784 4.977791 3.380563 4.081984 2.243122 2.461516 2.997923 3.320358 3.809024 4.659145 1.076128 0.000000 2.554376 1.465756 2.618006 3.467540 2.186803 3.487986 2.799045 3.751163 2.458870 3.347653 2.977692 3.809024 3.015918 3.901851 1.324777 2.120079 0.000000 3.393536 2.179324 3.560101 4.169807 2.488048 4.305810 3.836786 4.738580 3.466718 4.263139 3.927863 4.659145 3.901851 4.663107 2.105321 2.494884 1.077447 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:-.0261,-1.3028,.7256;-.0261,-1.3028,-.7256;-1.3686,-.694,0;-.283,-2.2366,1.2006;-.283,-2.2366,-1.2006;-2.2475,-1.3116,0;-1.401,.6598,0;-2.3392,1.1933,0;-.1253,1.4103,0;-.2827,2.4799,0;.7401,.9548,1.179;1.3561,1.6944,1.6602;.7401,-.3285,1.508;1.3218,-.7082,2.3316;.7401,.9548,-1.179;1.3561,1.6944,-1.6602;.7401,-.3285,-1.508;1.3218,-.7082,-2.3316; 2.4532846 2.3297720 2.0142768 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 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') 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 -0.002280210 -0.002724162 -0.002434367 -0.002280210 -0.002724162 0.002434367 -0.000331277 -0.004828303 0.000000000 0.000512014 0.002901968 -0.001189766 0.000512014 0.002901968 0.001189766 0.002163361 0.002114168 -0.000000000 -0.005274058 0.002270128 0.000000000 0.002898225 -0.001692625 0.000000000 0.005576368 0.002116421 -0.000000000 0.000105789 -0.002686746 0.000000000 -0.000419315 0.002109636 0.002154644 -0.002035081 -0.002459504 -0.001265088 0.003190812 0.000615238 0.004117029 -0.001537424 0.000910301 -0.002753067 -0.000419315 0.002109636 -0.002154644 -0.002035081 -0.002459504 0.001265088 0.003190812 0.000615238 -0.004117029 -0.001537424 0.000910301 0.002753067 0.005576368 0.002339615 10 -347.805748043 PT592.300S Fri Mar 1 12:42:06 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 -0.166846 -0.166846 -0.278100 0.264839 0.264839 0.268870 0.094091 0.278403 -0.356874 0.244398 -0.134544 0.244364 -0.076749 0.243542 -0.134544 0.244364 -0.076749 0.243542 1.00000 -10.84842 -10.82930 -10.82871 -10.81712 -10.80077 -10.78342 -10.78341 -10.76799 -10.76798 -1.22898 -1.11295 -1.06872 -1.06629 -0.93946 -0.91315 -0.88164 -0.81816 -0.77965 -0.76087 -0.72252 -0.71717 -0.71421 -0.70923 -0.63802 -0.62852 -0.61075 -0.59909 -0.59617 -0.55844 -0.48910 -0.45710 -0.23551 -0.12335 -0.08568 -0.05511 -0.00219 0.00681 0.01503 0.02459 0.02700 0.04942 0.07857 0.07879 0.08651 0.09045 0.10789 0.15016 0.16088 0.16481 0.17885 0.26568 0.28488 0.31733 0.32626 0.34389 0.38716 0.40910 0.41302 0.42165 0.43924 0.47102 0.48434 0.49276 0.53100 0.53637 0.55852 0.56378 0.56668 0.57890 0.59896 0.60918 0.66777 0.68233 0.71238 0.72728 0.75320 0.76276 0.76725 0.77939 0.78575 0.78731 0.80001 0.80341 0.80588 0.82683 0.86137 0.89404 0.90269 0.99517 1.02546 1.04065 1.10096 1.13846 1.15460 1.22573 1.25542 1.32724 1.35224 1.39638 1.40856 1.40929 1.47099 1.52058 1.56547 1.59998 1.62961 1.68891 1.70198 1.71611 1.76613 1.77194 1.83126 1.85296 1.88461 1.93139 1.95948 1.96149 1.99064 2.05021 2.10002 2.10621 2.12243 2.12789 2.21564 2.21674 2.25812 2.34155 2.34699 2.35609 2.43262 2.43612 2.45036 2.49924 2.54672 2.55067 2.59951 2.63017 2.69191 2.70300 2.70352 2.85707 2.85975 3.01356 3.07517 4.07477 4.16739 4.20904 4.24694 4.34819 4.36220 4.45046 4.54252 4.66657 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 -0.164645 -0.164645 -0.276390 0.264760 0.264760 0.268783 0.092575 0.278883 -0.355720 0.243026 -0.131286 0.242828 -0.079879 0.242643 -0.131286 0.242828 -0.079879 0.242643 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5254 -0.3483 -0.0000 1.5647 -41.0560 -34.8700 -43.3859 1.4145 0.0000 -0.0000 -1.2854 4.9007 -3.6153 1.4145 0.0000 -0.0000 -16.8781 -1.5012 -0.0000 -2.9516 4.2453 0.0000 14.5632 -5.3143 -0.0000 -0.0000 -254.5616 -326.4534 -346.6776 -20.3242 0.0000 -6.8003 -0.0000 0.0000 -0.0000 -92.9452 -94.1128 -105.4658 0.0000 0.0000 -4.9114 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -347.805748 5.25E-9 3.22E-5 -0.9700264,3.6579064,-2.68788,1.0196345,0.,0. CS [SG(C3H3),X(C6H6)] -0.5991795 -0.1411901 0. -0.000058944 -0.000047837 -0.000021617 -0.000058944 -0.000047837 0.000021617 0.000063910 -0.000089174 0.000000000 0.000017224 -0.000002492 0.000030432 0.000017224 -0.000002492 -0.000030432 -0.000033012 0.000018582 0.000000000 0.000068645 0.000000996 0.000000000 -0.000000870 0.000010999 0.000000000 -0.000071417 0.000027497 0.000000000 0.000003527 0.000008155 -0.000000000 0.000042779 0.000013118 -0.000030388 -0.000000511 0.000013967 0.000016066 -0.000021863 0.000060852 -0.000010760 0.000005924 -0.000026136 -0.000004208 0.000042779 0.000013118 0.000030388 -0.000000511 0.000013967 -0.000016066 -0.000021863 0.000060852 0.000010760 0.000005924 -0.000026136 0.000004208 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:-.0153,-1.3029,.7255;-.0153,-1.3029,-.7255;-1.3621,-.7035,0;-.2658,-2.2385,1.2006;-.2658,-2.2385,-1.2006;-2.2367,-1.3271,0;-1.4038,.6501,0;-2.3457,1.177,0;-.1334,1.4094,0;-.2983,2.4779,0;.7351,.9599,1.179;1.346,1.7038,1.6602;.744,-.3233,1.508;1.3283,-.699,2.3316;.7351,.9599,-1.179;1.346,1.7038,-1.6602;.744,-.3233,-1.508;1.3283,-.699,-2.3316; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RBHandHLYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBHandHLYP/6-31G(d) 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:-.0153,-1.3029,.7256;-.0153,-1.3029,-.7256;-1.3621,-.7035,0;-.2658,-2.2385,1.2006;-.2658,-2.2385,-1.2006;-2.2367,-1.3271,0;-1.4038,.6501,0;-2.3457,1.177,0;-.1334,1.4094,0;-.2983,2.4779,0;.7351,.9599,1.179;1.346,1.7038,1.6602;.744,-.3233,1.508;1.3283,-.699,2.3316;.7351,.9599,-1.179;1.346,1.7038,-1.6602;.744,-.3233,-1.508;1.3283,-.699,-2.3316; 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 1.4511 1.643 1.0787 1.4658 1.643 1.0787 1.4658 1.0742 1.3543 1.0792 1.48 1.0811 1.5318 1.5318 1.0761 1.3248 1.0774 1.0761 1.3248 1.0774 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 18 116.1273 122.262 108.6979 114.6156 117.7009 116.1273 122.262 108.6979 114.6156 117.7009 117.1038 112.9518 117.1038 112.9518 123.7205 120.9925 119.0975 119.9101 112.0946 109.6432 109.6432 112.1131 112.1131 100.6533 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 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 -157.2065 157.2065 0.0 -5.9935 147.3848 -140.0108 13.3675 44.1659 -133.811 -29.262 152.761 -158.966 23.057 5.9935 -147.3848 140.0108 -13.3675 -44.1659 133.811 29.262 -152.761 158.966 -23.057 -151.3423 28.6577 151.3423 -28.6577 0.0 180.0 180.0 -54.8112 54.8112 0.0 125.1888 -125.1888 -145.2982 37.906 -20.1201 163.0841 99.2129 -77.5829 145.2982 -37.906 20.1201 -163.0841 -99.2129 77.5829 2.6023 -179.5229 -173.9846 3.8903 -2.6023 179.5229 173.9846 -3.8903 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. 0.00351 0.01179 0.01254 0.01285 0.01325 0.01587 0.01878 0.02000 0.02014 0.02483 0.02528 0.03513 0.04040 0.04365 0.05537 0.05542 0.06059 0.07199 0.07498 0.09993 0.10731 0.11418 0.11619 0.11887 0.12244 0.12545 0.14444 0.14931 0.17630 0.18229 0.24715 0.24990 0.26722 0.30825 0.32532 0.33783 0.37553 0.38378 0.38448 0.38733 0.38884 0.38902 0.39277 0.39302 0.39578 0.46513 0.57474 0.65247 Angle between quadratic step and forces= 47.12 degrees. 1 2 0.00022693 0.00000006 0.00000006 0.00000003 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 2.74218 3.10476 2.03850 2.76988 3.10476 2.03850 2.76988 2.02991 2.55917 2.03948 2.79687 2.04300 2.89466 2.89466 2.03359 2.50347 2.03608 2.03359 2.50347 2.03608 2.02680 2.13388 1.89714 2.00042 2.05427 2.02680 2.13388 1.89714 2.00042 2.05427 2.04385 1.97138 2.04385 1.97138 2.15933 2.11172 2.07864 2.09283 1.95642 1.91364 1.91364 1.95674 1.95674 1.75673 2.05243 2.07047 2.15882 2.10758 2.04423 2.13081 2.05243 2.07047 2.15882 2.10758 2.04423 2.13081 -0.00000 -2.74377 2.74377 0.00000 -0.10461 2.57235 -2.44365 0.23331 0.77084 -2.33544 -0.51072 2.66618 -2.77448 0.40242 0.10461 -2.57235 2.44365 -0.23331 -0.77084 2.33544 0.51072 -2.66618 2.77448 -0.40242 -2.64142 0.50017 2.64142 -0.50017 0.00000 3.14159 3.14159 -0.95664 0.95664 -0.00000 2.18496 -2.18496 -2.53593 0.66158 -0.35116 2.84635 1.73159 -1.35408 2.53593 -0.66158 0.35116 -2.84635 -1.73159 1.35408 0.04542 -3.13327 -3.03660 0.06790 -0.04542 3.13327 3.03660 -0.06790 -0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00004 0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00016 -0.00057 0.00002 0.00017 -0.00057 0.00002 0.00017 0.00005 0.00021 0.00003 -0.00024 0.00001 0.00008 0.00008 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00003 0.00032 -0.00022 0.00044 -0.00001 -0.00021 0.00032 -0.00022 0.00044 -0.00001 -0.00021 0.00040 -0.00005 0.00040 -0.00005 -0.00047 -0.00011 0.00030 -0.00019 0.00015 -0.00004 -0.00004 0.00011 0.00011 -0.00035 0.00003 -0.00010 0.00008 0.00024 -0.00033 0.00008 0.00003 -0.00010 0.00008 0.00024 -0.00033 0.00008 0.00000 0.00034 -0.00034 -0.00000 0.00018 -0.00019 0.00006 -0.00031 0.00002 0.00038 0.00023 0.00060 -0.00022 0.00015 -0.00018 0.00019 -0.00006 0.00031 -0.00002 -0.00038 -0.00023 -0.00060 0.00022 -0.00015 0.00012 0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00022 -0.00022 -0.00000 0.00022 -0.00022 -0.00020 -0.00044 0.00004 -0.00020 0.00002 -0.00022 0.00020 0.00044 -0.00004 0.00020 -0.00002 0.00022 0.00010 -0.00030 -0.00016 -0.00055 -0.00010 0.00030 0.00016 0.00055 0.00016 -0.00057 0.00002 0.00017 -0.00057 0.00002 0.00017 0.00005 0.00021 0.00003 -0.00024 0.00001 0.00008 0.00008 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00003 0.00032 -0.00022 0.00044 -0.00001 -0.00021 0.00032 -0.00022 0.00044 -0.00001 -0.00021 0.00040 -0.00005 0.00040 -0.00005 -0.00047 -0.00011 0.00030 -0.00019 0.00015 -0.00004 -0.00004 0.00011 0.00011 -0.00035 0.00003 -0.00010 0.00008 0.00024 -0.00033 0.00008 0.00003 -0.00010 0.00008 0.00024 -0.00033 0.00008 0.00000 0.00034 -0.00034 0.00000 0.00018 -0.00019 0.00006 -0.00031 0.00002 0.00038 0.00023 0.00060 -0.00022 0.00015 -0.00018 0.00019 -0.00006 0.00031 -0.00002 -0.00038 -0.00023 -0.00060 0.00022 -0.00015 0.00012 0.00012 -0.00012 -0.00012 -0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00022 -0.00022 -0.00020 -0.00044 0.00004 -0.00020 0.00002 -0.00022 0.00020 0.00044 -0.00004 0.00020 -0.00002 0.00022 0.00010 -0.00030 -0.00016 -0.00055 -0.00010 0.00030 0.00016 0.00055 2.74234 3.10420 2.03852 2.77005 3.10420 2.03852 2.77005 2.02995 2.55938 2.03951 2.79663 2.04301 2.89474 2.89474 2.03362 2.50346 2.03611 2.03362 2.50346 2.03611 2.02712 2.13366 1.89758 2.00041 2.05406 2.02712 2.13366 1.89758 2.00041 2.05406 2.04425 1.97133 2.04425 1.97133 2.15886 2.11161 2.07894 2.09264 1.95657 1.91360 1.91360 1.95685 1.95685 1.75639 2.05246 2.07037 2.15890 2.10782 2.04390 2.13089 2.05246 2.07037 2.15890 2.10782 2.04390 2.13089 0.00000 -2.74343 2.74343 0.00000 -0.10443 2.57216 -2.44359 0.23300 0.77086 -2.33506 -0.51049 2.66678 -2.77470 0.40257 0.10443 -2.57216 2.44359 -0.23300 -0.77086 2.33506 0.51049 -2.66678 2.77470 -0.40257 -2.64130 0.50029 2.64130 -0.50029 0.00000 3.14159 3.14159 -0.95641 0.95641 0.00000 2.18518 -2.18518 -2.53613 0.66114 -0.35112 2.84615 1.73161 -1.35430 2.53613 -0.66114 0.35112 -2.84615 -1.73161 1.35430 0.04552 -3.13356 -3.03676 0.06734 -0.04552 3.13356 3.03676 -0.06734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000018 0.000905 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.611873e-07 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 1.4511 1.643 1.0787 1.4658 1.643 1.0787 1.4658 1.0742 1.3543 1.0792 1.48 1.0811 1.5318 1.5318 1.0761 1.3248 1.0774 1.0761 1.3248 1.0774 -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 = 0.0001|-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 18 116.1273 122.262 108.6979 114.6156 117.7009 116.1273 122.262 108.6979 114.6156 117.7009 117.1038 112.9518 117.1038 112.9518 123.7205 120.9925 119.0975 119.9101 112.0946 109.6432 109.6432 112.1131 112.1131 100.6533 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 117.5954 118.6294 123.6914 120.7554 117.1257 122.0867 -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 -157.2065 157.2065 0.0 -5.9935 147.3848 -140.0108 13.3675 44.1659 -133.811 -29.262 152.761 -158.966 23.057 5.9935 -147.3848 140.0108 -13.3675 -44.1659 133.811 29.262 -152.761 158.966 -23.057 -151.3423 28.6577 151.3423 -28.6577 0.0 180.0 180.0 -54.8112 54.8112 0.0 125.1888 -125.1888 -145.2982 37.906 -20.1201 163.0841 99.2129 -77.5829 145.2982 -37.906 20.1201 -163.0841 -99.2129 77.5829 2.6023 -179.5229 -173.9846 3.8903 -2.6023 179.5229 173.9846 -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 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 429.9030846410 18 18 12 2.25e+00 60 F 0.000000 1.451099 0.000000 1.642970 1.642970 0.000000 1.078726 2.155919 2.235918 0.000000 2.155919 1.078726 2.235918 2.401169 0.000000 2.336954 2.336954 1.074179 2.481207 2.481207 0.000000 2.503730 2.503730 1.354255 3.328734 3.328734 2.145462 0.000000 3.479539 3.479539 2.122258 4.175300 4.175300 2.506508 1.079246 0.000000 2.810176 2.810176 2.444164 3.842655 3.842655 3.451413 1.480039 2.224470 0.000000 3.860165 3.860165 3.354516 4.866869 4.866869 4.270283 2.136120 2.425743 1.081108 0.000000 2.426818 3.051422 2.924932 3.351461 4.110269 3.930934 2.461935 3.305839 1.531790 2.182190 0.000000 3.430345 4.072523 3.985599 4.283784 5.130648 4.977791 3.380563 4.081984 2.243122 2.461516 1.076128 0.000000 1.465756 2.554376 2.618006 2.186803 3.467540 3.487986 2.799045 3.751163 2.458870 3.347653 1.324777 2.120079 0.000000 2.179324 3.393536 3.560101 2.488048 4.169807 4.305810 3.836786 4.738580 3.466718 4.263139 2.105321 2.494884 1.077447 0.000000 3.051422 2.426818 2.924932 4.110269 3.351461 3.930934 2.461935 3.305839 1.531790 2.182190 2.358026 2.997923 2.977692 3.927863 0.000000 4.072523 3.430345 3.985599 5.130648 4.283784 4.977791 3.380563 4.081984 2.243122 2.461516 2.997923 3.320358 3.809024 4.659145 1.076128 0.000000 2.554376 1.465756 2.618006 3.467540 2.186803 3.487986 2.799045 3.751163 2.458870 3.347653 2.977692 3.809024 3.015918 3.901851 1.324777 2.120079 0.000000 3.393536 2.179324 3.560101 4.169807 2.488048 4.305810 3.836786 4.738580 3.466718 4.263139 3.927863 4.659145 3.901851 4.663107 2.105321 2.494884 1.077447 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:-.0261,-1.3028,.7256;-.0261,-1.3028,-.7256;-1.3686,-.694,0;-.283,-2.2366,1.2006;-.283,-2.2366,-1.2006;-2.2475,-1.3116,0;-1.401,.6598,0;-2.3392,1.1933,0;-.1253,1.4103,0;-.2827,2.4799,0;.7401,.9548,1.179;1.3561,1.6944,1.6602;.7401,-.3285,1.508;1.3218,-.7082,2.3316;.7401,.9548,-1.179;1.3561,1.6944,-1.6602;.7401,-.3285,-1.508;1.3218,-.7082,-2.3316; 2.4532846 2.3297720 2.0142768 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(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 -347.805748043 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 R1 ints in memory in symmetry-blocked form, NReq=120187698. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 6.75D+01 4.24D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 1.16D+01 6.85D-01. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 4.38D-01 9.90D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.77D-03 6.65D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.10D-05 4.10D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.01D-07 3.22D-05. 27 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 3.18D-10 1.94D-06. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 1.12D-12 1.16D-07. 2 vectors produced by pass 8 Test12= 9.70D-15 2.56D-09 XBig12= 3.13D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 266 with 39 vectors. Isotropic polarizability for W= 0.000000 74.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT620.100S Fri Mar 1 12:42:19 2024 -10.84842 -10.82930 -10.82871 -10.81713 -10.80077 -10.78342 -10.78341 -10.76799 -10.76798 -1.22898 -1.11295 -1.06872 -1.06629 -0.93946 -0.91315 -0.88164 -0.81816 -0.77965 -0.76087 -0.72252 -0.71717 -0.71421 -0.70923 -0.63802 -0.62852 -0.61075 -0.59909 -0.59617 -0.55844 -0.48910 -0.45710 -0.23551 -0.12335 -0.08568 -0.05511 -0.00219 0.00681 0.01503 0.02459 0.02700 0.04942 0.07857 0.07879 0.08651 0.09045 0.10789 0.15016 0.16088 0.16481 0.17885 0.26568 0.28488 0.31733 0.32626 0.34389 0.38716 0.40910 0.41302 0.42165 0.43924 0.47102 0.48434 0.49276 0.53100 0.53637 0.55852 0.56378 0.56668 0.57890 0.59896 0.60918 0.66777 0.68233 0.71238 0.72728 0.75320 0.76276 0.76725 0.77939 0.78575 0.78731 0.80001 0.80341 0.80588 0.82683 0.86137 0.89404 0.90269 0.99517 1.02546 1.04065 1.10096 1.13846 1.15460 1.22573 1.25542 1.32724 1.35224 1.39638 1.40856 1.40929 1.47099 1.52058 1.56547 1.59998 1.62961 1.68891 1.70198 1.71611 1.76613 1.77194 1.83126 1.85295 1.88461 1.93139 1.95948 1.96149 1.99064 2.05021 2.10002 2.10621 2.12243 2.12789 2.21564 2.21674 2.25812 2.34155 2.34699 2.35609 2.43262 2.43612 2.45036 2.49924 2.54672 2.55067 2.59951 2.63017 2.69191 2.70300 2.70352 2.85707 2.85975 3.01356 3.07517 4.07477 4.16739 4.20904 4.24694 4.34819 4.36220 4.45046 4.54252 4.66657 1-A'. 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