Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 19-Feb-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 333 (5D, 7F) def2TZVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RwB97XD def2TZVP FTS # opt=(calcfc,ts,modredundant,noeigen,gdiis,maxstep=6,notrust,tight) freq def2tzvp wb97xd 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:.0403,-1.2955,.7522;.0403,-1.2955,-.7522;-1.3125,-.7875,0;-.1028,-2.2632,1.2114;-.1028,-2.2632,-1.2114;-2.1304,-1.4906,0;-1.4989,.5659,0;-2.4949,.9897,0;-.3541,1.4245,0;-.532,2.4913,0;.7653,.9847,.9625;1.4054,1.7711,1.3337;.7653,-.2831,1.4368;1.3467,-.5482,2.3095;.7653,.9847,-.9625;1.4054,1.7711,-1.3337;.7653,-.2831,-1.4368;1.3467,-.5482,-2.3095; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/barbara_opt/min_m062x_def2tzvp/TS2_tzvp_gas_wb.log # opt=(calcfc,ts,modredundant,noeigen,gdiis,maxstep=6,notrust,tight) f 1/5=1,7=10,8=6,9=1,10=4,11=1,18=120,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,7=10,8=6,9=1,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,7=10,8=6,9=1,11=1,18=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 The following ModRedundant input section has been read: 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 1.5045 1.6291 1.0806 1.4209 1.6291 1.0806 1.4209 1.0786 1.3662 1.0824 1.4311 1.0816 1.5404 1.5404 1.0797 1.3536 1.0816 1.0797 1.3536 1.0816 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 18 115.1433 118.7995 111.4337 115.0844 120.0607 115.1433 118.7995 111.4337 115.0844 120.0607 115.2427 114.976 115.2427 114.976 122.8381 120.8952 119.0251 120.0796 117.4016 114.2073 114.2073 113.6502 113.6502 77.3416 115.9509 119.0991 124.1762 119.9034 119.2347 120.8081 115.9509 119.0991 124.1762 119.9034 119.2347 120.8081 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 -152.8076 152.8076 0.0 -3.8662 147.8939 -144.9384 6.8217 38.9814 -138.3734 -32.0862 150.559 -169.5714 13.0738 3.8662 -147.8939 144.9384 -6.8217 -38.9814 138.3734 32.0862 -150.559 169.5714 -13.0738 -149.3776 30.6224 149.3776 -30.6224 0.0 180.0 180.0 -43.2424 43.2424 0.0 136.7576 -136.7576 -153.166 17.1822 -14.7708 155.5775 95.7462 -93.9056 153.166 -17.1822 14.7708 -155.5775 -95.7462 93.9056 20.213 -162.4745 -170.2862 7.0263 -20.213 162.4745 170.2862 -7.0263 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 216 162 A' A" 189 144 A' A" 531 378 434.3966801114 12 2.25e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01136 0.00545 0.01092 0.01175 0.01356 0.01669 0.01837 0.01881 0.02093 0.02113 0.02349 0.02787 0.03038 0.03124 0.05366 0.05583 0.06162 0.06491 0.06791 0.09960 0.10248 0.10599 0.10798 0.10871 0.11314 0.12587 0.14125 0.14341 0.16460 0.17489 0.21652 0.22816 0.29271 0.29939 0.35161 0.35720 0.36540 0.36656 0.36731 0.36792 0.36831 0.37101 0.37115 0.37182 0.37224 0.40996 0.46547 0.53534 A24 D38 D44 D50 D54 1 -0.31732 -0.29115 0.29115 0.23665 -0.23665 D53 D49 D42 D48 D39 1 2 0.00000254 0.00000000 0.00000022 0.00000022 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 2.86249 3.08357 2.04172 2.66905 3.08357 2.04172 2.66905 2.03874 2.58488 2.04377 2.69100 2.04350 2.91454 2.91454 2.03982 2.57205 2.04303 2.03982 2.57205 2.04303 2.00859 2.06540 1.95552 2.00713 2.09818 2.00859 2.06540 1.95552 2.00713 2.09818 2.00781 2.01099 2.00781 2.01099 2.14153 2.11039 2.07601 2.09678 2.05945 2.00458 2.00458 1.98670 1.98670 1.28604 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 0.00000 -2.65469 2.65469 -0.00000 -0.06178 2.58311 -2.53996 0.10493 0.65943 -2.44784 -0.57466 2.60126 -2.99471 0.18121 0.06178 -2.58311 2.53996 -0.10493 -0.65943 2.44784 0.57466 -2.60126 2.99471 -0.18121 -2.60284 0.53875 2.60284 -0.53875 0.00000 3.14159 3.14159 -0.72191 0.72191 -0.00000 2.41968 -2.41968 -2.65939 0.23962 -0.20951 2.68950 1.69857 -1.68561 2.65939 -0.23962 0.20951 -2.68950 -1.69857 1.68561 0.40758 -2.76871 -2.99656 0.11034 -0.40758 2.76871 2.99656 -0.11034 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 2.86249 3.08357 2.04172 2.66905 3.08357 2.04172 2.66905 2.03874 2.58488 2.04377 2.69100 2.04350 2.91453 2.91453 2.03982 2.57205 2.04303 2.03982 2.57205 2.04303 2.00859 2.06540 1.95552 2.00713 2.09818 2.00859 2.06540 1.95552 2.00713 2.09818 2.00781 2.01099 2.00781 2.01099 2.14154 2.11039 2.07601 2.09678 2.05945 2.00458 2.00458 1.98670 1.98670 1.28604 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 0.00000 -2.65469 2.65469 0.00000 -0.06178 2.58311 -2.53996 0.10493 0.65943 -2.44784 -0.57466 2.60126 -2.99471 0.18121 0.06178 -2.58311 2.53996 -0.10493 -0.65943 2.44784 0.57466 -2.60126 2.99471 -0.18121 -2.60284 0.53875 2.60284 -0.53875 0.00000 3.14159 3.14159 -0.72191 0.72191 0.00000 2.41968 -2.41968 -2.65940 0.23962 -0.20952 2.68950 1.69856 -1.68561 2.65940 -0.23962 0.20952 -2.68950 -1.69856 1.68561 0.40758 -2.76871 -2.99655 0.11035 -0.40758 2.76871 2.99655 -0.11035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000016 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.374864e-11 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 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2508 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2508 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3208 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3208 96.5783 23.3524 -158.6353 -171.6904 6.322 -23.3524 158.6353 171.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:.0403,-1.2955,.7522;.0403,-1.2955,-.7522;-1.3125,-.7875,0;-.1028,-2.2632,1.2114;-.1028,-2.2632,-1.2114;-2.1304,-1.4906,0;-1.4989,.5659,0;-2.4949,.9897,0;-.3541,1.4245,0;-.532,2.4913,0;.7653,.9847,.9625;1.4054,1.7711,1.3337;.7653,-.2831,1.4368;1.3467,-.5481,2.3095;.7653,.9847,-.9625;1.4054,1.7711,-1.3337;.7653,-.2831,-1.4368;1.3467,-.5481,-2.3095; 0.000000 1.504466 0.000000 1.629117 1.629117 0.000000 1.080588 2.193756 2.260152 0.000000 2.193756 1.080588 2.260152 2.422716 0.000000 2.305655 2.305655 1.078584 2.485040 2.485040 0.000000 2.529830 2.529830 1.366190 3.379382 3.379382 2.151264 0.000000 3.495084 3.495084 2.134641 4.215554 4.215554 2.506957 1.082407 0.000000 2.849559 2.849559 2.410733 3.889687 3.889687 3.413695 1.431066 2.184554 0.000000 3.903031 3.903031 3.370470 4.925146 4.925146 4.290787 2.154612 2.471441 1.081553 0.000000 2.401925 2.943711 2.895597 3.371107 4.003529 3.929233 2.495738 3.399356 1.540432 2.208931 0.000000 3.406662 3.951988 3.963800 4.308692 5.002693 4.991884 3.415562 4.195400 2.234805 2.459818 1.079708 0.000000 1.420945 2.518376 2.576026 2.173713 3.418594 3.450721 2.812821 3.783324 2.496679 3.383043 1.353637 2.154090 0.000000 2.165715 3.411675 3.530224 2.499681 4.176009 4.279307 3.830495 4.738885 3.481091 4.254631 2.121810 2.516865 1.081648 0.000000 2.943711 2.401925 2.895597 4.003529 3.371107 3.929233 2.495738 3.399356 1.540432 2.208931 1.925062 2.510077 2.713681 3.659787 0.000000 3.951988 3.406662 3.963800 5.002693 4.308692 4.991884 3.415562 4.195400 2.234805 2.459818 2.510077 2.667300 3.507803 4.319144 1.079708 0.000000 2.518376 1.420945 2.576026 3.418594 2.173713 3.450721 2.812821 3.783324 2.496679 3.383043 2.713681 3.507803 2.873534 3.800390 1.353637 2.154090 0.000000 3.411675 2.165715 3.530224 4.176009 2.499681 4.279307 3.830495 4.738885 3.481091 4.254631 3.659787 4.319144 3.800390 4.619052 2.121810 2.516865 1.081648 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:.0403,-1.2955,.7522;.0403,-1.2955,-.7522;-1.3125,-.7875,0;-.1028,-2.2632,1.2114;-.1028,-2.2632,-1.2114;-2.1304,-1.4906,0;-1.4989,.5659,0;-2.4949,.9897,0;-.3541,1.4245,0;-.532,2.4913,0;.7653,.9847,.9625;1.4054,1.7711,1.3337;.7653,-.2831,1.4368;1.3467,-.5481,2.3095;.7653,.9847,-.9625;1.4054,1.7711,-1.3337;.7653,-.2831,-1.4368;1.3467,-.5481,-2.3095; 2.5891050 2.2568919 2.1593841 -10.50954 -10.50929 -10.50905 -10.50496 -10.50432 -10.50428 -10.50234 -10.47083 -10.47082 -1.21468 -1.11581 -1.05845 -1.05811 -0.93914 -0.91267 -0.90245 -0.83177 -0.78238 -0.77063 -0.75783 -0.73445 -0.73269 -0.72613 -0.65048 -0.64409 -0.63807 -0.63426 -0.63209 -0.58123 -0.54585 -0.47577 -0.19172 -0.13846 -0.05591 -0.04925 -0.01215 0.00213 0.00684 0.01127 0.01148 0.02257 0.04649 0.04951 0.06121 0.07491 0.07701 0.08654 0.10470 0.11005 0.11352 0.12241 0.13106 0.13936 0.15256 0.16249 0.16658 0.19554 0.20330 0.21392 0.21784 0.22314 0.23822 0.24320 0.25392 0.25983 0.28720 0.28939 0.29668 0.29864 0.31647 0.32444 0.32671 0.33839 0.34615 0.35379 0.36659 0.36726 0.37231 0.37787 0.38596 0.38697 0.39271 0.39859 0.40533 0.42473 0.42846 0.43120 0.46997 0.47957 0.50546 0.51222 0.52414 0.53638 0.55278 0.55532 0.59942 0.60988 0.69680 0.69766 0.70974 0.71131 0.71197 0.74978 0.78603 0.80008 0.81496 0.82997 0.83333 0.84946 0.86815 0.89126 0.89618 0.90747 0.91851 0.94032 0.95429 0.98826 0.98839 0.99699 1.02073 1.03900 1.03911 1.06019 1.06354 1.07030 1.09248 1.10903 1.11135 1.14489 1.15630 1.16323 1.16574 1.20376 1.20395 1.24348 1.24475 1.26629 1.26716 1.30010 1.33624 1.36057 1.37626 1.37840 1.39842 1.40491 1.42940 1.43994 1.48788 1.49553 1.53574 1.54173 1.55497 1.55524 1.57926 1.58376 1.59533 1.61170 1.63071 1.65476 1.71260 1.74921 1.75655 1.77917 1.79175 1.79827 1.83641 1.83697 1.85360 1.86717 1.89623 1.92163 1.94079 1.94771 2.00997 2.04853 2.06241 2.08843 2.09029 2.11391 2.11493 2.14204 2.14373 2.15189 2.17936 2.17975 2.21868 2.25678 2.25863 2.31746 2.32100 2.37617 2.40336 2.41411 2.42349 2.43282 2.44303 2.46386 2.47970 2.49086 2.50949 2.52441 2.55552 2.58716 2.59906 2.61183 2.61464 2.62960 2.63614 2.66157 2.67230 2.68132 2.70474 2.71628 2.71700 2.72985 2.77450 2.77879 2.78785 2.78808 2.80544 2.81162 2.83202 2.83705 2.84662 2.85572 2.87665 2.88317 2.90690 2.91159 2.92063 2.94661 2.96025 2.97880 2.99184 3.03404 3.03760 3.06601 3.08578 3.09170 3.11939 3.13597 3.13744 3.17088 3.17438 3.19540 3.20676 3.22972 3.24758 3.25020 3.26790 3.27884 3.28941 3.30103 3.31739 3.34735 3.38245 3.39860 3.41339 3.41877 3.43388 3.44957 3.48152 3.48571 3.49938 3.52553 3.62602 3.62783 3.66428 3.67267 3.69556 3.71878 3.72678 3.73945 3.74785 3.79797 3.80004 3.84288 3.85073 3.88921 3.89002 3.91886 3.95716 3.96375 3.98793 3.99051 4.01637 4.03457 4.03801 4.05421 4.05885 4.07570 4.08038 4.14242 4.15532 4.23052 4.24152 4.25677 4.26540 4.29266 4.32735 4.35666 4.41766 4.48852 4.48871 4.53242 4.53506 4.59304 4.60245 4.68125 4.72483 4.73457 4.77986 4.81429 4.81704 4.84939 4.91308 4.91475 4.95091 4.95784 5.00135 5.12338 5.12380 5.23582 5.24502 22.19930 22.23092 22.33205 22.55784 22.59295 22.68580 22.75097 22.85872 22.90470 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 0.000056 0.000056 0.017966 0.190246 0.190246 0.195870 -0.285834 0.210077 0.185810 0.183986 -0.103933 0.201001 -0.241525 0.200218 -0.103933 0.201001 -0.241525 0.200218 1.00000 -0.5182 0.0586 0.0000 0.5215 -40.8283 -34.6629 -43.2894 2.2705 0.0000 0.0000 -1.2348 4.9306 -3.6958 2.2705 0.0000 0.0000 -14.9612 0.3957 -0.0000 -1.6881 5.0262 0.0000 15.1655 -5.5868 0.0000 -0.0000 -267.7982 -320.9689 -297.5441 -14.0678 -0.0000 -2.2031 -0.0000 0.0000 0.0000 -96.5229 -90.0376 -103.7777 0.0000 0.0000 -5.3991 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:.0397,-1.2959,.7574;.0397,-1.2959,-.7574;-1.3126,-.7856,0;-.0934,-2.2654,1.2154;-.0934,-2.2654,-1.2154;-2.1295,-1.4902,0;-1.5048,.5687,0;-2.5015,.9885,0;-.3679,1.4262,0;-.5376,2.4942,0;.7821,.978,.9248;1.4144,1.7652,1.3066;.7654,-.2866,1.4278;1.3277,-.5338,2.3175;.7821,.978,-.9248;1.4144,1.7652,-1.3066;.7654,-.2866,-1.4278;1.3277,-.5338,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270080 0.000000 2.202156 1.080434 2.270080 2.430841 0.000000 2.305799 2.305799 1.078857 2.494717 2.494717 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499963 3.499963 2.135619 4.226525 4.226525 2.506464 1.081516 0.000000 2.854773 2.854773 2.405074 3.896187 3.896187 3.407179 1.424018 2.178064 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411412 1.542308 2.212632 0.000000 3.400235 3.939544 3.955971 4.304282 4.987900 4.986375 3.414728 4.200587 2.235780 2.459471 1.079425 0.000000 1.412399 2.514065 2.570117 2.167532 3.411721 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161916 3.419770 3.522112 2.496532 4.183255 4.270594 3.822219 4.727694 3.476701 4.244842 2.126669 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411412 1.542308 2.212632 1.849582 2.449187 2.671007 3.618776 0.000000 3.939544 3.400235 3.955971 4.987900 4.304282 4.986375 3.414728 4.200587 2.235780 2.459471 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514065 1.412399 2.570117 3.411721 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855657 3.795367 1.361068 2.155353 0.000000 3.419770 2.161916 3.522112 4.183255 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618776 4.292628 3.795367 4.635000 2.126669 2.512847 1.081127 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:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062309 2.2497357 2.1815612 = 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 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')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A") Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4639806358. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.40D-14 2.56D-09 XBig12= 7.26D-02 9.19D-02. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.40D-14 2.56D-09 XBig12= 5.24D-03 2.05D-02. 36 vectors produced by pass 2 Test12= 2.40D-14 2.56D-09 XBig12= 4.42D-04 3.82D-03. 36 vectors produced by pass 3 Test12= 2.40D-14 2.56D-09 XBig12= 1.00D-05 4.39D-04. 36 vectors produced by pass 4 Test12= 2.40D-14 2.56D-09 XBig12= 1.41D-07 5.15D-05. 36 vectors produced by pass 5 Test12= 2.40D-14 2.56D-09 XBig12= 1.49D-09 4.88D-06. 36 vectors produced by pass 6 Test12= 2.40D-14 2.56D-09 XBig12= 1.07D-11 3.39D-07. 18 vectors produced by pass 7 Test12= 2.40D-14 2.56D-09 XBig12= 6.86D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 270 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 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 0.001007791 0.000144888 -0.000179338 0.001007791 0.000144888 0.000179338 -0.001778997 0.001200190 -0.000000000 0.000375756 -0.000045015 0.000294380 0.000375756 -0.000045015 -0.000294380 -0.000448685 0.000288157 0.000000000 -0.000465343 0.000142428 -0.000000000 0.000345812 -0.000078350 -0.000000000 0.002974289 -0.001714776 -0.000000000 -0.000301014 0.000104911 0.000000000 -0.001569400 -0.000189199 0.002230659 -0.000026890 -0.000221113 0.000362493 0.000112019 0.000262460 -0.000043775 -0.000062307 0.000076698 -0.000273569 -0.001569400 -0.000189199 -0.002230659 -0.000026890 -0.000221113 -0.000362493 0.000112019 0.000262460 0.000043775 -0.000062307 0.000076698 0.000273569 0.002974289 0.000809495 5 -348.019855233 PT19587.800S 2024-02-19T22:38:18.000 1-A'. 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 0.190302 0.190302 0.213836 -0.075758 0.369796 0.097068 -0.041307 0.097068 -0.041307 1.00000 -10.50917 -10.50785 -10.50760 -10.50688 -10.50683 -10.50295 -10.49827 -10.47404 -10.47403 -1.21612 -1.11815 -1.05877 -1.05821 -0.93908 -0.91232 -0.90444 -0.83242 -0.78019 -0.77128 -0.75993 -0.73371 -0.73327 -0.72682 -0.64840 -0.64353 -0.63883 -0.63551 -0.63401 -0.57878 -0.55083 -0.47335 -0.18514 -0.14613 -0.04944 -0.04780 -0.01184 0.00276 0.00709 0.01077 0.01126 0.02242 0.04830 0.04963 0.06236 0.07653 0.07781 0.08720 0.10512 0.10654 0.11428 0.12333 0.13156 0.13709 0.15168 0.16326 0.16640 0.19866 0.20536 0.21372 0.21690 0.22200 0.23825 0.24351 0.25403 0.25712 0.28974 0.29131 0.29655 0.29919 0.31819 0.32309 0.32570 0.33792 0.34352 0.35530 0.36740 0.36848 0.37427 0.38094 0.38632 0.38731 0.39156 0.39736 0.40481 0.42112 0.42590 0.42830 0.47199 0.47862 0.50559 0.51113 0.52686 0.53678 0.55340 0.55448 0.60105 0.61199 0.69900 0.69981 0.70618 0.71587 0.72065 0.74647 0.79763 0.80231 0.81879 0.83231 0.83587 0.84839 0.87060 0.89035 0.89061 0.90537 0.92024 0.93720 0.95566 0.98911 0.99320 1.00014 1.01943 1.03374 1.04079 1.06104 1.06270 1.06982 1.08656 1.10215 1.11222 1.14628 1.16204 1.16587 1.17078 1.20159 1.20182 1.24543 1.24764 1.26436 1.26613 1.29426 1.33921 1.35751 1.37876 1.38262 1.39699 1.40223 1.43036 1.43774 1.49971 1.50189 1.53911 1.54321 1.55510 1.55808 1.57799 1.58135 1.60002 1.61246 1.63617 1.65889 1.72685 1.75753 1.76031 1.78175 1.80099 1.80124 1.84046 1.84538 1.85302 1.86698 1.89657 1.92498 1.94022 1.94357 2.00491 2.04974 2.06266 2.09040 2.09760 2.11754 2.12347 2.14109 2.14440 2.14989 2.17925 2.18061 2.21868 2.25813 2.27122 2.31416 2.32142 2.36906 2.41567 2.41619 2.43236 2.44212 2.44633 2.46243 2.48043 2.49888 2.50648 2.52039 2.54156 2.58186 2.59725 2.61696 2.61830 2.62658 2.63985 2.66500 2.66619 2.68515 2.70309 2.71468 2.72057 2.73306 2.77842 2.78341 2.79100 2.79348 2.80363 2.80817 2.83414 2.84222 2.84943 2.85286 2.87883 2.87919 2.90166 2.90225 2.91317 2.92662 2.96359 2.98386 3.00589 3.03779 3.03960 3.06470 3.08752 3.08831 3.12059 3.13228 3.14921 3.17796 3.17887 3.20415 3.20541 3.22629 3.24805 3.25686 3.27141 3.27700 3.29678 3.30752 3.31770 3.35320 3.37832 3.40149 3.42205 3.42539 3.43073 3.45834 3.48220 3.48493 3.50657 3.52019 3.64703 3.65441 3.67061 3.68016 3.70681 3.72953 3.73414 3.74961 3.75321 3.80139 3.81675 3.84404 3.86217 3.88913 3.90529 3.92636 3.96011 3.97854 3.99674 4.00728 4.02087 4.03033 4.04462 4.06033 4.06301 4.07683 4.10438 4.14478 4.16594 4.21712 4.23231 4.26052 4.26234 4.28502 4.31041 4.37358 4.44524 4.48067 4.48454 4.51417 4.54836 4.59357 4.59748 4.70110 4.73086 4.74671 4.77772 4.80851 4.81598 4.84953 4.91496 4.91707 4.94463 4.96333 4.99409 5.12748 5.12957 5.23051 5.23207 22.20043 22.22443 22.34869 22.55784 22.57888 22.68914 22.75855 22.86405 22.89186 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 0.004590 0.004590 0.011752 0.190247 0.190247 0.195707 -0.283991 0.209134 0.144573 0.184908 -0.073829 0.199975 -0.254523 0.202498 -0.073829 0.199975 -0.254523 0.202498 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 105.011 1.437 118.838 0.000 -0.000 105.834 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3487 0.0744 -0.0000 0.3565 -41.0170 -34.7196 -43.0042 2.3046 -0.0000 -0.0000 -1.4367 4.8607 -3.4240 2.3046 -0.0000 -0.0000 -14.7337 0.4980 0.0000 -1.5452 4.9467 -0.0000 15.3997 -5.3855 -0.0000 -0.0000 -269.6040 -320.1230 -288.3511 -13.0569 -0.0000 -1.8954 -0.0000 -0.0000 -0.0000 -97.4234 -89.8872 -103.3225 -0.0000 -0.0000 -5.0972 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -348.0198552 8.342E-9 1.252E-6 -1.0219776,3.5676146,-2.545637,1.7747725,0.,0. CS [SG(C3H3),X(C6H6)] -0.1367794 0.0310977 0. -0.000000774 0.000000284 -0.000000411 -0.000000774 0.000000284 0.000000411 -0.000001030 0.000001892 0.000000000 -0.000002295 0.000000112 -0.000000011 -0.000002295 0.000000112 0.000000011 -0.000001667 0.000002360 0.000000000 0.000000145 0.000001983 0.000000000 0.000001153 0.000002702 0.000000000 0.000003705 -0.000000918 0.000000000 0.000002741 0.000000544 0.000000000 -0.000000652 -0.000001230 -0.000000184 0.000002104 -0.000001445 -0.000000713 -0.000000364 -0.000000748 -0.000000812 -0.000000542 -0.000001256 -0.000000019 -0.000000652 -0.000001230 0.000000184 0.000002104 -0.000001445 0.000000713 -0.000000364 -0.000000748 0.000000812 -0.000000542 -0.000001256 0.000000019 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:.0397,-1.2959,.7574;.0397,-1.2959,-.7574;-1.3126,-.7856,0;-.0934,-2.2653,1.2154;-.0934,-2.2653,-1.2154;-2.1295,-1.4902,0;-1.5048,.5687,0;-2.5015,.9885,0;-.3679,1.4262,0;-.5376,2.4942,0;.7821,.978,.9248;1.4144,1.7652,1.3066;.7654,-.2866,1.4278;1.3277,-.5338,2.3175;.7821,.978,-.9248;1.4144,1.7652,-1.3066;.7654,-.2866,-1.4278;1.3277,-.5338,-2.3175; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RwB97XD def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP 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:.0397,-1.2959,.7574;.0397,-1.2959,-.7574;-1.3126,-.7856,0;-.0934,-2.2654,1.2154;-.0934,-2.2654,-1.2154;-2.1295,-1.4902,0;-1.5048,.5687,0;-2.5015,.9885,0;-.3679,1.4262,0;-.5376,2.4942,0;.7821,.978,.9248;1.4144,1.7652,1.3066;.7654,-.2866,1.4278;1.3277,-.5338,2.3175;.7821,.978,-.9248;1.4144,1.7652,-1.3066;.7654,-.2866,-1.4278;1.3277,-.5338,-2.3175; 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 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 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 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 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 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2508 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2508 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3208 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3208 96.5783 23.3524 -158.6353 -171.6904 6.322 -23.3524 158.6353 171.6904 -6.322 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. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01291 0.00532 0.01145 0.01313 0.01345 0.01723 0.01850 0.01914 0.02106 0.02168 0.02345 0.02655 0.02974 0.03159 0.05311 0.05581 0.06196 0.06434 0.06717 0.09950 0.10118 0.10506 0.10850 0.10878 0.11280 0.12675 0.13984 0.14298 0.16340 0.17597 0.21257 0.22410 0.29362 0.30834 0.35961 0.36361 0.36743 0.36798 0.36821 0.36919 0.37090 0.37130 0.37172 0.37368 0.37498 0.40517 0.45094 0.52459 A24 D38 D44 D50 D54 1 -0.32082 -0.29168 0.29168 0.23394 -0.23394 D49 D53 D48 D42 D39 Angle between quadratic step and forces= 59.96 degrees. 1 2 0.00000471 0.00000000 0.00000000 0.00000000 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 2.86249 3.08357 2.04172 2.66905 3.08357 2.04172 2.66905 2.03874 2.58488 2.04377 2.69100 2.04350 2.91454 2.91454 2.03982 2.57205 2.04303 2.03982 2.57205 2.04303 2.00859 2.06540 1.95552 2.00713 2.09818 2.00859 2.06540 1.95552 2.00713 2.09818 2.00781 2.01099 2.00781 2.01099 2.14153 2.11039 2.07601 2.09678 2.05945 2.00458 2.00458 1.98670 1.98670 1.28604 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 0.00000 -2.65469 2.65469 -0.00000 -0.06178 2.58311 -2.53996 0.10493 0.65943 -2.44784 -0.57466 2.60126 -2.99471 0.18121 0.06178 -2.58311 2.53996 -0.10493 -0.65943 2.44784 0.57466 -2.60126 2.99471 -0.18121 -2.60284 0.53875 2.60284 -0.53875 -0.00000 3.14159 3.14159 -0.72191 0.72191 0.00000 2.41968 -2.41968 -2.65939 0.23962 -0.20951 2.68950 1.69857 -1.68561 2.65939 -0.23962 0.20951 -2.68950 -1.69857 1.68561 0.40758 -2.76871 -2.99656 0.11034 -0.40758 2.76871 2.99656 -0.11034 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00000 -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 -0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.86249 3.08357 2.04172 2.66904 3.08357 2.04172 2.66904 2.03874 2.58488 2.04377 2.69100 2.04350 2.91453 2.91453 2.03982 2.57205 2.04303 2.03982 2.57205 2.04303 2.00859 2.06540 1.95552 2.00713 2.09818 2.00859 2.06540 1.95552 2.00713 2.09818 2.00781 2.01099 2.00781 2.01099 2.14153 2.11039 2.07601 2.09678 2.05945 2.00458 2.00458 1.98670 1.98670 1.28603 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 2.02299 2.07425 2.15798 2.08845 2.08805 2.10616 0.00000 -2.65469 2.65469 0.00000 -0.06178 2.58311 -2.53997 0.10493 0.65943 -2.44784 -0.57466 2.60126 -2.99471 0.18121 0.06178 -2.58311 2.53997 -0.10493 -0.65943 2.44784 0.57466 -2.60126 2.99471 -0.18121 -2.60284 0.53875 2.60284 -0.53875 0.00000 3.14159 3.14159 -0.72191 0.72191 0.00000 2.41969 -2.41969 -2.65940 0.23961 -0.20952 2.68950 1.69856 -1.68561 2.65940 -0.23961 0.20952 -2.68950 -1.69856 1.68561 0.40758 -2.76870 -2.99655 0.11035 -0.40758 2.76870 2.99655 -0.11035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000029 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.612464e-11 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 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 115.9088 118.8455 123.6429 119.6594 119.6366 120.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2508 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2508 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3208 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3208 96.5783 23.3524 -158.6353 -171.6904 6.322 -23.3524 158.6353 171.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 216 162 A' A" 189 144 A' A" 333 531 378 31 31 435.1524535186 18 18 12 2.25e+00 60 F 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270080 0.000000 2.202156 1.080434 2.270080 2.430841 0.000000 2.305799 2.305799 1.078857 2.494717 2.494717 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499963 3.499963 2.135619 4.226525 4.226525 2.506464 1.081516 0.000000 2.854773 2.854773 2.405074 3.896187 3.896187 3.407179 1.424018 2.178064 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411412 1.542308 2.212632 0.000000 3.400235 3.939544 3.955971 4.304282 4.987900 4.986375 3.414728 4.200587 2.235780 2.459471 1.079425 0.000000 1.412399 2.514065 2.570117 2.167532 3.411721 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161916 3.419770 3.522112 2.496532 4.183255 4.270594 3.822219 4.727694 3.476701 4.244842 2.126669 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411412 1.542308 2.212632 1.849582 2.449187 2.671007 3.618776 0.000000 3.939544 3.400235 3.955971 4.987900 4.304282 4.986375 3.414728 4.200587 2.235780 2.459471 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514065 1.412399 2.570117 3.411721 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855657 3.795367 1.361068 2.155353 0.000000 3.419770 2.161916 3.522112 4.183255 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618776 4.292628 3.795367 4.635000 2.126669 2.512847 1.081127 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:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062309 2.2497357 2.1815612 (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(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 -348.019855233 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=4639806358. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.40D-14 2.56D-09 XBig12= 5.20D+01 4.28D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.40D-14 2.56D-09 XBig12= 8.59D+00 4.95D-01. 39 vectors produced by pass 2 Test12= 2.40D-14 2.56D-09 XBig12= 4.00D-01 1.43D-01. 39 vectors produced by pass 3 Test12= 2.40D-14 2.56D-09 XBig12= 6.15D-03 1.49D-02. 39 vectors produced by pass 4 Test12= 2.40D-14 2.56D-09 XBig12= 6.49D-05 1.24D-03. 39 vectors produced by pass 5 Test12= 2.40D-14 2.56D-09 XBig12= 6.48D-07 1.44D-04. 39 vectors produced by pass 6 Test12= 2.40D-14 2.56D-09 XBig12= 5.35D-09 8.33D-06. 16 vectors produced by pass 7 Test12= 2.40D-14 2.56D-09 XBig12= 3.81D-11 6.57D-07. 3 vectors produced by pass 8 Test12= 2.40D-14 2.56D-09 XBig12= 2.93D-13 6.12D-08. 3 vectors produced by pass 9 Test12= 2.40D-14 2.56D-09 XBig12= 1.54D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 295 with 39 vectors. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6394.600S 2024-02-19T22:40:25.000 -10.50917 -10.50785 -10.50760 -10.50688 -10.50683 -10.50295 -10.49827 -10.47404 -10.47403 -1.21612 -1.11815 -1.05877 -1.05821 -0.93908 -0.91232 -0.90444 -0.83242 -0.78019 -0.77128 -0.75993 -0.73371 -0.73327 -0.72682 -0.64840 -0.64353 -0.63883 -0.63551 -0.63401 -0.57878 -0.55083 -0.47335 -0.18514 -0.14613 -0.04944 -0.04780 -0.01184 0.00276 0.00709 0.01077 0.01126 0.02242 0.04830 0.04963 0.06236 0.07653 0.07781 0.08720 0.10512 0.10654 0.11428 0.12333 0.13156 0.13709 0.15168 0.16326 0.16640 0.19866 0.20536 0.21372 0.21690 0.22200 0.23825 0.24351 0.25403 0.25712 0.28974 0.29131 0.29655 0.29919 0.31819 0.32309 0.32570 0.33792 0.34352 0.35530 0.36740 0.36848 0.37427 0.38094 0.38632 0.38731 0.39156 0.39736 0.40482 0.42112 0.42590 0.42830 0.47199 0.47862 0.50559 0.51113 0.52686 0.53678 0.55340 0.55448 0.60105 0.61199 0.69900 0.69981 0.70618 0.71587 0.72065 0.74647 0.79763 0.80231 0.81879 0.83231 0.83587 0.84839 0.87060 0.89035 0.89061 0.90537 0.92024 0.93720 0.95566 0.98911 0.99320 1.00014 1.01943 1.03374 1.04079 1.06104 1.06270 1.06982 1.08656 1.10215 1.11222 1.14628 1.16204 1.16587 1.17078 1.20159 1.20182 1.24543 1.24764 1.26436 1.26613 1.29426 1.33921 1.35751 1.37876 1.38262 1.39699 1.40223 1.43036 1.43774 1.49971 1.50189 1.53911 1.54321 1.55510 1.55808 1.57799 1.58135 1.60002 1.61246 1.63617 1.65889 1.72685 1.75753 1.76031 1.78175 1.80099 1.80124 1.84046 1.84538 1.85302 1.86698 1.89657 1.92498 1.94022 1.94357 2.00491 2.04974 2.06266 2.09040 2.09760 2.11754 2.12347 2.14109 2.14440 2.14989 2.17925 2.18061 2.21868 2.25813 2.27122 2.31416 2.32142 2.36906 2.41567 2.41619 2.43236 2.44212 2.44633 2.46243 2.48043 2.49888 2.50648 2.52039 2.54156 2.58186 2.59725 2.61696 2.61830 2.62658 2.63985 2.66500 2.66619 2.68515 2.70309 2.71468 2.72057 2.73306 2.77842 2.78341 2.79100 2.79348 2.80363 2.80817 2.83414 2.84222 2.84943 2.85286 2.87883 2.87919 2.90166 2.90225 2.91317 2.92662 2.96359 2.98386 3.00589 3.03779 3.03960 3.06470 3.08752 3.08831 3.12059 3.13228 3.14921 3.17796 3.17887 3.20415 3.20541 3.22629 3.24805 3.25686 3.27141 3.27700 3.29678 3.30752 3.31770 3.35320 3.37832 3.40149 3.42205 3.42539 3.43073 3.45834 3.48220 3.48493 3.50657 3.52019 3.64703 3.65441 3.67061 3.68016 3.70681 3.72953 3.73414 3.74961 3.75321 3.80139 3.81675 3.84404 3.86217 3.88913 3.90529 3.92636 3.96011 3.97854 3.99674 4.00728 4.02087 4.03033 4.04462 4.06033 4.06301 4.07683 4.10439 4.14478 4.16594 4.21712 4.23231 4.26052 4.26234 4.28502 4.31041 4.37359 4.44524 4.48067 4.48454 4.51417 4.54836 4.59357 4.59748 4.70110 4.73086 4.74671 4.77772 4.80851 4.81598 4.84953 4.91496 4.91707 4.94463 4.96333 4.99409 5.12748 5.12957 5.23051 5.23207 22.20043 22.22443 22.34869 22.55784 22.57888 22.68914 22.75855 22.86405 22.89186 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 0.004591 0.004591 0.011752 0.190247 0.190247 0.195707 -0.283991 0.209134 0.144573 0.184908 -0.073828 0.199975 -0.254524 0.202497 -0.073828 0.199975 -0.254524 0.202497 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 0.194838 0.194838 0.207459 -0.074857 0.329481 0.126146 -0.052026 0.126146 -0.052026 1.00000 84.073 2.164 90.463 -0.000 -0.000 83.557 106.458 1.271 117.536 0.000 0.000 107.455 -306.1802 -13.9425 -0.0003 0.0006 0.0006 3.2917 11.2615 270.6769 402.4770 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' -306.1801 270.6767 402.4768 482.6493 487.4709 503.6176 520.8932 577.4886 635.6248 671.0176 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