Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization thifensulfuron-methyl CONF27 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.6764,-.0341;-3.748,2.0563,-.0258;-2.219,-2.6864,.8153;-1.4267,-1.915,-1.4402;-1.761,2.5868,-1.9411;-.7962,-.7072,2.6653;-.3884,.8607,-1.5599;3.5332,-.8409,-1.9255;-.1428,-1.2425,.5497;1.3597,-.3637,2.0945;3.5346,.2663,1.8734;2.3936,-.6488,.0314;4.6346,.0273,-.1954;-2.6298,-.2195,.1897;-2.4901,.9793,-.466;-3.7483,-.2575,1.0504;-4.4418,.9143,1.026;.0572,-.7798,1.8209;-1.4273,1.4323,-1.3745;2.4622,-.2505,1.2954;4.5951,.3823,1.0784;3.5064,-.4821,-.6673;5.8236,.9843,1.6704;-.8046,3.1796,-2.812;2.3572,-1.3959,-2.5085;-4.0107,-1.1105,1.6552;.614,-1.1403,-.1321;-5.3293,1.1557,1.5893;5.6985,2.0661,1.7459;5.9877,.6101,2.679;6.6916,.7834,1.0491;-1.2517,4.1071,-3.1566;.1291,3.3951,-2.2926;-.5931,2.5367,-3.6659;2.0653,-2.3249,-2.0174;2.618,-1.6056,-3.5418;1.5213,-.6978,-2.4776;1.4904,-.0324,3.0393; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479573/Gau-2230964.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479573/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Optimization thifensulfuron-methyl CONF27 gas 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4402 1.4424 1.6667 1.7742 1.7135 1.7005 1.3287 1.4229 1.2027 1.2002 1.3085 1.425 1.3675 1.0237 1.3944 1.3664 1.0097 1.3233 1.3305 1.3271 1.3244 1.3229 1.3248 1.3735 1.4118 1.4697 1.3618 1.0782 1.0785 1.4907 1.0916 1.0882 1.0862 1.0857 1.09 1.0896 1.0907 1.0861 1.0895 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.2542 109.6476 106.1805 104.476 109.9988 104.0504 92.0815 117.0144 118.9001 123.0431 117.253 118.4997 131.5815 113.7289 114.5571 114.7692 114.9147 114.8813 126.8628 119.7158 113.2724 110.5657 119.7312 129.6159 111.6776 123.7905 124.5305 112.4016 120.558 127.0387 124.7015 120.4638 114.831 124.4235 110.4753 125.0807 115.5182 119.3712 125.1104 125.153 117.0491 117.7873 119.3335 115.4985 125.1677 109.4624 110.7031 110.895 107.0988 108.3268 110.2462 105.8612 111.5029 111.3676 109.579 109.5847 108.8947 111.6144 105.4459 111.8359 109.1594 109.1266 109.5679 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|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -56.4941 136.2516 172.1185 4.8642 56.7323 -110.5219 -176.8202 -1.5706 -43.9372 131.3124 67.489 -117.2615 0.2503 -176.6751 -0.0738 179.4858 -0.746 177.6768 -179.2148 -60.1128 61.7498 0.3123 -179.89 -61.938 179.6553 60.6397 4.3266 -174.9739 171.4308 -7.8697 -174.38 4.9529 1.1282 -179.539 175.8167 -4.045 0.3377 -179.524 -179.3478 0.5048 0.02 178.8058 179.1095 -0.7379 -179.7393 0.4841 -0.2376 -179.0152 -179.8184 -0.0341 175.1441 -8.3222 -0.3653 176.1684 -175.5479 4.8685 0.3159 -179.2677 -12.4217 165.9885 171.3161 -10.2737 -0.1193 -179.6441 179.4606 -0.0642 -76.3758 41.4586 164.1603 102.5019 -139.6636 -16.9619 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|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 0.10000e-02 0.10000e-05 F 669 A 644 A 1032 669 2723.3646056659 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 644 RedAO= T EigKep= 1.11D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.52D-07 NBFU= 643 Berny optimization. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00577 0.00842 0.01039 0.01218 0.01363 0.01390 0.01421 0.01745 0.01793 0.01853 0.01942 0.02005 0.02182 0.02361 0.02395 0.02494 0.02552 0.02639 0.02668 0.02697 0.02885 0.03344 0.04379 0.05728 0.07012 0.07346 0.07649 0.09837 0.10264 0.10311 0.10742 0.10796 0.10841 0.12566 0.13579 0.14735 0.15047 0.15939 0.15978 0.15998 0.16000 0.16002 0.16004 0.16014 0.16037 0.16068 0.16100 0.16197 0.19627 0.22115 0.22574 0.23384 0.24385 0.24442 0.24829 0.24979 0.24995 0.24997 0.24997 0.25044 0.25129 0.25167 0.26210 0.26605 0.27865 0.28834 0.31254 0.33553 0.33898 0.34563 0.34631 0.34755 0.34812 0.34853 0.35027 0.35260 0.35267 0.35308 0.36146 0.36212 0.36335 0.37427 0.39365 0.39877 0.41786 0.42280 0.42730 0.44657 0.46013 0.47528 0.49949 0.51217 0.51297 0.55123 0.56598 0.58844 0.59622 0.60567 0.60898 0.62165 0.63960 0.68502 0.90241 0.97479 1.00326 1.03725 1.06030 -6.10471208e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.74299 2.75124 3.19619 3.40114 3.28976 3.25513 2.54482 2.72581 2.28806 2.28703 2.49901 2.73631 2.61045 1.94331 2.65894 2.60820 1.91176 2.52105 2.53839 2.52458 2.52018 2.52276 2.52582 2.61155 2.67867 2.78331 2.58369 2.04004 2.04066 2.83175 2.06888 2.06194 2.05743 2.05450 2.06182 2.06128 2.06208 2.05471 2.05908 2.11317 1.91449 1.85191 1.81058 1.92610 1.82900 1.60124 2.02246 2.06382 2.15016 1.99728 2.02530 2.29242 1.97481 2.00403 1.99896 2.00488 2.00269 2.21779 2.07583 1.98829 1.92075 2.10573 2.25580 1.95161 2.14459 2.18689 1.96287 2.09294 2.22733 2.18629 2.09841 1.99849 2.15679 1.94376 2.18241 2.02080 2.07495 2.18740 2.18538 2.04181 2.05575 2.07945 2.01799 2.18574 1.90471 1.92467 1.92914 1.87370 1.89805 1.93234 1.83839 1.92510 1.92350 1.93411 1.93345 1.90861 1.92773 1.82601 1.93300 1.92280 1.91813 1.93461 -1.14657 2.50341 2.85576 0.22255 0.83496 -1.79825 3.12419 -0.07521 -0.84017 2.24362 1.09889 -2.10051 0.00478 -3.09523 -0.00264 3.12907 -0.01233 3.10721 -3.13018 -1.04234 1.06679 0.01569 -3.12935 -1.08573 3.12875 1.04342 0.26657 -2.87411 2.89235 -0.24832 -2.93547 0.20525 0.02908 -3.11339 2.98130 -0.15228 0.01909 -3.11448 -3.11424 0.01875 0.02178 3.13905 3.08159 -0.05116 -3.09693 0.04847 -0.02406 -3.14116 3.13147 -0.01380 3.08040 -0.10739 -0.00585 3.08955 -3.08714 0.06823 0.00400 -3.12381 -0.20881 2.91034 2.98323 -0.18080 -0.00020 -3.13097 3.12721 -0.00356 -1.32604 0.72810 2.87055 1.79310 -2.43595 -0.29350 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00002 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 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 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0.00022 -0.00016 -0.00027 0.00013 0.00002 -0.00001 0.00001 -0.00022 -0.00020 -0.00024 -0.00002 -0.00013 0.00009 0.00056 0.00054 0.00050 0.00049 0.00047 0.00043 2.74295 2.75119 3.19614 3.40108 3.28979 3.25510 2.54478 2.72583 2.28807 2.28702 2.49897 2.73636 2.61049 1.94334 2.65896 2.60820 1.91176 2.52104 2.53839 2.52460 2.52019 2.52274 2.52585 2.61154 2.67871 2.78341 2.58370 2.04005 2.04067 2.83174 2.06888 2.06196 2.05743 2.05450 2.06182 2.06128 2.06209 2.05472 2.05906 2.11318 1.91450 1.85193 1.81058 1.92611 1.82893 1.60125 2.02247 2.06384 2.15022 1.99740 2.02524 2.29241 1.97480 2.00402 1.99898 2.00492 2.00272 2.21777 2.07586 1.98829 1.92075 2.10568 2.25586 1.95161 2.14459 2.18690 1.96287 2.09292 2.22734 2.18631 2.09841 1.99846 2.15680 1.94378 2.18238 2.02083 2.07495 2.18737 2.18538 2.04180 2.05576 2.07947 2.01800 2.18571 1.90474 1.92467 1.92916 1.87367 1.89807 1.93231 1.83840 1.92508 1.92348 1.93411 1.93344 1.90864 1.92768 1.82600 1.93299 1.92280 1.91818 1.93462 -1.14627 2.50349 2.85603 0.22260 0.83525 -1.79818 3.12383 -0.07524 -0.84050 2.24362 1.09853 -2.10054 0.00463 -3.09555 -0.00241 3.12909 -0.01237 3.10720 -3.13019 -1.04236 1.06680 0.01565 -3.12954 -1.08589 3.12862 1.04329 0.26632 -2.87455 2.89236 -0.24851 -2.93545 0.20546 0.02889 -3.11339 2.98129 -0.15220 0.01929 -3.11420 -3.11421 0.01868 0.02169 3.13888 3.08169 -0.05096 -3.09730 0.04826 -0.02397 -3.14099 3.13170 -0.01373 3.08076 -0.10684 -0.00581 3.08977 -3.08730 0.06797 0.00413 -3.12379 -0.20882 2.91035 2.98301 -0.18100 -0.00044 -3.13099 3.12708 -0.00347 -1.32548 0.72864 2.87105 1.79358 -2.43548 -0.29307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001583 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.021991e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7998 1.7409 1.7225 1.3467 1.4424 1.2108 1.2102 1.3224 1.448 1.3814 1.0284 1.407 1.3802 1.0117 1.3341 1.3433 1.336 1.3336 1.335 1.3366 1.382 1.4175 1.4729 1.3672 1.0795 1.0799 1.4985 1.0948 1.0911 1.0887 1.0872 1.0911 1.0908 1.0912 1.0873 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0755 109.6922 106.1065 103.7386 110.3576 104.794 91.7443 115.8784 118.2479 123.195 114.436 116.0414 131.3463 113.1485 114.8222 114.532 114.8711 114.7459 127.07 118.9361 113.9207 110.0509 120.6495 129.2478 111.8192 122.8762 125.2995 112.4639 119.9164 127.6169 125.2651 120.2299 114.5049 123.5748 111.3694 125.0427 115.7835 118.886 125.3287 125.2131 116.9873 117.7857 119.1437 115.6221 125.2339 109.1318 110.2755 110.5316 107.3553 108.7501 110.7151 105.3321 110.2999 110.2085 110.8164 110.7784 109.3551 110.4507 104.6226 110.7526 110.1685 109.9006 110.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -65.6934 143.4348 163.6232 12.7514 47.8397 -103.032 179.0031 -4.309 -48.1381 128.5497 62.9617 -120.3504 0.2738 -177.3438 -0.151 179.2822 -0.7066 178.0299 -179.346 -59.7218 61.1229 0.8989 -179.2984 -62.208 179.2643 59.7834 15.2731 -164.6742 165.7195 -14.2278 -168.1902 11.76 1.6659 -178.3839 170.816 -8.7247 1.0941 -178.4467 -178.4326 1.0745 1.2476 179.8544 176.5618 -2.9314 -177.4409 2.7769 -1.3786 -179.9753 179.4202 -0.7908 176.4942 -6.1527 -0.335 177.0182 -176.8803 3.9094 0.229 -178.9813 -11.9639 166.7503 170.9265 -10.3593 -0.0115 -179.3914 179.1759 -0.204 -75.9766 41.7172 164.4703 102.7368 -139.5694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0443523166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.6764,-.0341;-3.748,2.0563,-.0258;-2.219,-2.6864,.8153;-1.4267,-1.915,-1.4402;-1.761,2.5868,-1.9411;-.7962,-.7072,2.6653;-.3884,.8607,-1.5599;3.5332,-.8409,-1.9255;-.1428,-1.2425,.5497;1.3597,-.3637,2.0945;3.5346,.2663,1.8734;2.3936,-.6488,.0313;4.6346,.0273,-.1954;-2.6298,-.2195,.1897;-2.4901,.9793,-.466;-3.7483,-.2575,1.0504;-4.4418,.9143,1.026;.0572,-.7798,1.8209;-1.4273,1.4323,-1.3745;2.4622,-.2505,1.2954;4.5951,.3823,1.0784;3.5064,-.4821,-.6674;5.8236,.9843,1.6704;-.8046,3.1796,-2.812;2.3572,-1.3959,-2.5085;-4.0107,-1.1105,1.6552;.614,-1.1403,-.1321;-5.3293,1.1557,1.5893;5.6985,2.0661,1.7459;5.9877,.6101,2.679;6.6916,.7834,1.0491;-1.2517,4.107,-3.1566;.1291,3.3951,-2.2926;-.5931,2.5367,-3.6659;2.0653,-2.3249,-2.0174;2.618,-1.6055,-3.5418;1.5214,-.6978,-2.4776;1.4904,-.0324,3.0393; 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0.3022041 0.1378215 0.1265753 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 655 656 656 656 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.86D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 1.63510437e-01 1.65151063e+00 -1.36196381e+00 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 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003892259 0.004172553 0.001006014 -0.006073514 0.015157346 -0.002384011 -0.005427708 -0.011244520 0.007760722 0.003406842 -0.003856970 -0.014703771 -0.007504784 0.011028916 -0.003876299 -0.010602116 0.002096721 0.012235425 0.015653035 -0.007123474 -0.003214201 0.006927537 -0.000703358 -0.010522504 0.005949912 -0.003298466 -0.003854414 -0.000306938 0.001301284 0.005898156 0.000531779 0.003617737 0.011756848 -0.009386018 -0.004672063 -0.004982535 0.010130135 0.001256826 -0.007153867 -0.002791429 -0.001672416 0.002044994 0.007368793 0.000187886 -0.004863882 -0.001855078 -0.005441510 0.003457867 -0.007621787 -0.001809926 0.006754847 0.004207839 -0.000246369 -0.003079433 -0.006727173 -0.006773878 0.008081787 -0.000838398 -0.000385061 0.000705482 0.007653262 0.003759620 0.003896819 -0.000257599 0.000659265 0.002281912 0.004383315 0.001253796 0.001656517 0.006587595 0.006470207 -0.007570823 -0.009845165 -0.004792105 -0.006645372 0.001075046 -0.001464460 -0.000122339 0.000644541 0.001605141 -0.001520288 -0.000798124 0.000742055 0.000352603 -0.000897486 0.002164868 0.000015996 -0.000306557 -0.000911796 0.001976692 0.001152626 -0.000615171 -0.001533671 -0.001488461 0.001214620 -0.000034453 0.000646618 -0.001270609 0.002189315 -0.000394756 -0.002497173 0.000029149 0.000689987 -0.000515051 0.001845679 0.001354834 0.000083646 -0.001120991 -0.000714772 0.002075466 0.001534586 -0.000633571 0.000446422 0.001701445 0.015653035 0.005249603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1986.99462920960 -1986.99463511675 -0.000005907144 -1986.99463506078 0.000000055970 -1986.99463519397 -0.000000133198 -1986.99463519816 -0.000000004189 -1986.99463519981 -0.000000001652 -1986.99463520010 -0.000000000289 -1986.99463519989 0.000000000215 -1986.99463520016 -0.000000000273 -1986.99463520 9 1.981511606114e+03 -1.015329597955e+04 3.446788505527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149872.500S Mon Sep 9 05:13:23 2024 Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.676195 -0.200730 -0.100252 -0.166230 -0.110952 -0.216609 -0.237804 -0.113723 -0.545485 -0.459848 -0.051976 -0.322573 -0.144418 -0.991033 0.239519 0.608344 -0.408320 0.197469 0.128380 0.137656 -0.012185 0.186451 -0.414813 -0.155197 -0.217972 0.171835 0.464370 0.173213 0.167439 0.160500 0.168728 0.162037 0.169905 0.168500 0.164718 0.163968 0.200287 0.360605 -0.00000 -89.08964 -88.91864 -19.19928 -19.18725 -19.14225 -19.13271 -19.13228 -19.12010 -14.38369 -14.36704 -14.34278 -14.33253 -14.32832 -10.34103 -10.33977 -10.32861 -10.32084 -10.28047 -10.25322 -10.24921 -10.24426 -10.23772 -10.23215 -10.21376 -10.18300 -8.15003 -8.00430 -6.11330 -6.11202 -6.11138 -5.96712 -5.96318 -5.96059 -1.14383 -1.14104 -1.12259 -1.09069 -1.05464 -1.04763 -1.02911 -0.97986 -0.94419 -0.92889 -0.92662 -0.90092 -0.80116 -0.79665 -0.77569 -0.74730 -0.74321 -0.72051 -0.69745 -0.66103 -0.64498 -0.62947 -0.60510 -0.60263 -0.58796 -0.57386 -0.57192 -0.54770 -0.52619 -0.52020 -0.51598 -0.51262 -0.50635 -0.49538 -0.48663 -0.47493 -0.46851 -0.46131 -0.45945 -0.45620 -0.44881 -0.44367 -0.43435 -0.42997 -0.42784 -0.41278 -0.40953 -0.40366 -0.40167 -0.39353 -0.38470 -0.37492 -0.36541 -0.34884 -0.34610 -0.34116 -0.33740 -0.33207 -0.31932 -0.31107 -0.30645 -0.30474 -0.29935 -0.29254 -0.29048 -0.28348 -0.28084 -0.09835 -0.05962 -0.04645 -0.02042 -0.01401 -0.01149 0.00150 0.00463 0.00605 0.01491 0.01606 0.01942 0.02513 0.02837 0.03003 0.03198 0.03689 0.04064 0.04431 0.04560 0.04922 0.05419 0.05585 0.05987 0.06384 0.07296 0.07422 0.07759 0.07983 0.08247 0.08496 0.08864 0.09132 0.09215 0.09569 0.10018 0.10171 0.10583 0.10762 0.11269 0.11696 0.11881 0.12147 0.12452 0.12974 0.13104 0.13507 0.13832 0.14016 0.14369 0.14558 0.15159 0.15517 0.15871 0.15986 0.16144 0.16234 0.16535 0.16913 0.17406 0.17928 0.18129 0.18765 0.18865 0.19201 0.19485 0.19666 0.19884 0.20175 0.20386 0.20617 0.21003 0.21228 0.21603 0.21791 0.21942 0.22389 0.22830 0.23029 0.23357 0.23719 0.24278 0.24411 0.24842 0.25231 0.25373 0.25605 0.25740 0.26038 0.26672 0.26968 0.27178 0.27486 0.27917 0.28147 0.28381 0.28542 0.29181 0.29617 0.29942 0.30256 0.30486 0.30805 0.31117 0.31365 0.31512 0.32018 0.32432 0.32735 0.32885 0.33298 0.33871 0.34508 0.34854 0.35024 0.35290 0.35514 0.35687 0.36476 0.36783 0.36948 0.37386 0.37567 0.38205 0.38506 0.38969 0.39395 0.39600 0.40154 0.40485 0.40843 0.41253 0.42069 0.42231 0.42822 0.43010 0.43314 0.43623 0.43967 0.44496 0.45169 0.45388 0.46149 0.46217 0.46463 0.47673 0.49120 0.49924 0.50231 0.50746 0.51198 0.51961 0.52757 0.53526 0.53626 0.54957 0.55186 0.56055 0.56417 0.56772 0.57557 0.57844 0.58609 0.59993 0.60334 0.61273 0.61708 0.62659 0.63454 0.64175 0.64418 0.64929 0.65562 0.66289 0.66963 0.67535 0.67881 0.68798 0.69470 0.70581 0.71269 0.72179 0.72367 0.73046 0.73155 0.73657 0.74327 0.74879 0.75494 0.75631 0.76210 0.77418 0.78005 0.78311 0.79396 0.80086 0.80756 0.81546 0.82949 0.83851 0.84619 0.84652 0.85767 0.86896 0.87502 0.88812 0.89439 0.89830 0.90503 0.90666 0.91805 0.92441 0.93606 0.93712 0.94111 0.95067 0.95317 0.95930 0.96326 0.96828 0.97959 0.98716 0.98930 1.00024 1.00921 1.01120 1.01765 1.02516 1.03256 1.03342 1.04561 1.04661 1.05824 1.06344 1.06478 1.07377 1.07677 1.08634 1.08945 1.10360 1.11552 1.12098 1.14477 1.14814 1.15174 1.16556 1.17274 1.17935 1.18203 1.18552 1.20192 1.21395 1.22110 1.22469 1.23559 1.24909 1.25771 1.25983 1.27072 1.27444 1.28368 1.29385 1.30281 1.30856 1.32516 1.32954 1.33747 1.34473 1.35366 1.36211 1.36439 1.37396 1.37628 1.39001 1.39800 1.40923 1.41921 1.42839 1.43213 1.43924 1.45412 1.45586 1.47227 1.48941 1.52198 1.52636 1.53331 1.53736 1.54458 1.54727 1.56046 1.57057 1.57355 1.59398 1.59777 1.60477 1.62760 1.63222 1.63724 1.64017 1.65818 1.65907 1.66619 1.67367 1.68073 1.68274 1.68656 1.70109 1.70312 1.71462 1.71983 1.72633 1.74584 1.74841 1.76443 1.76981 1.77442 1.78473 1.79675 1.80138 1.81184 1.81332 1.81976 1.83670 1.84472 1.84898 1.86345 1.88199 1.89880 1.90971 1.91360 1.93009 1.93317 1.94417 1.96302 1.97067 1.97838 2.01048 2.02681 2.03731 2.03837 2.05422 2.05996 2.06258 2.08112 2.08539 2.09783 2.10632 2.10889 2.12149 2.13807 2.14264 2.15534 2.16744 2.17571 2.19035 2.19617 2.22236 2.25087 2.26856 2.27770 2.31016 2.33344 2.36259 2.39007 2.40196 2.41663 2.43143 2.43390 2.44113 2.44976 2.45604 2.47702 2.49525 2.50744 2.51222 2.51962 2.52124 2.52693 2.53839 2.54228 2.54952 2.56450 2.57367 2.58383 2.58916 2.59990 2.61071 2.63598 2.65748 2.66312 2.68740 2.69807 2.70518 2.71261 2.73438 2.75122 2.75704 2.76178 2.76908 2.77058 2.79920 2.81060 2.81481 2.81643 2.83032 2.83560 2.84800 2.85158 2.86341 2.86693 2.87913 2.88586 2.89665 2.90474 2.91322 2.92459 2.93308 2.94156 2.94871 2.95275 2.97209 2.98008 2.98720 3.00998 3.01447 3.02960 3.03447 3.03813 3.04962 3.06609 3.08542 3.11875 3.12972 3.14789 3.14987 3.18372 3.19567 3.20396 3.22777 3.23113 3.24653 3.30478 3.32254 3.35653 3.36116 3.36802 3.39592 3.41424 3.44571 3.46528 3.50189 3.54275 3.55132 3.55379 3.59667 3.61483 3.62743 3.65754 3.67677 3.69440 3.73758 3.75494 3.77778 3.78168 3.81142 3.82976 3.86306 3.89448 3.92889 3.94210 3.94571 3.96582 3.98680 4.00065 4.01566 4.05171 4.06807 4.10080 4.10655 4.13467 4.36674 4.40297 4.40952 4.45972 4.51595 4.67623 4.75537 4.93829 4.98587 4.99524 5.01584 5.05211 5.07660 5.09335 5.10356 5.11033 5.12809 5.18037 5.21240 5.28330 5.28880 5.32285 5.34121 5.34600 5.39165 5.64160 5.80476 5.83761 5.92091 7.97738 8.21545 17.26156 17.37535 17.43973 17.44332 17.51853 17.59623 23.56758 23.79355 23.79983 23.84705 23.85933 23.86771 23.88389 23.89702 23.92347 23.96740 24.02390 24.12511 35.51608 35.57145 35.63046 35.70203 35.70689 49.88533 49.89749 49.93500 49.95118 50.01656 50.03374 189.14724 189.32985 1-A. Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.569923 -0.225897 -0.089224 -0.168733 -0.101553 -0.211520 -0.230139 -0.116704 -0.424415 -0.396028 -0.041642 -0.250164 -0.123333 -0.932527 0.460148 0.646304 -0.341680 0.118064 -0.222892 0.072205 -0.020445 0.102174 -0.404157 -0.136872 -0.205922 0.175146 0.432299 0.177717 0.167079 0.162043 0.169932 0.164340 0.172731 0.171050 0.165678 0.164125 0.205564 0.347324 -0.00000 2.92237378e-03 1.97553160e+00 -1.00283111e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0074 5.0213 -2.5489 5.6312 -147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644 7.6770 -3.1506 -4.5265 10.4423 -2.9316 0.1644 97.4998 91.7137 22.7349 -26.6982 -11.0272 -82.8809 -23.9426 17.5845 5.2252 13.4718 -7262.8821 -2447.4332 -1803.7461 27.2603 33.6129 68.2138 31.7450 -78.7189 21.6330 -1801.5686 -1548.8224 -753.3501 -46.0040 0.3494 27.5177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1986.9946352 6.786E-9 1.2E-5 5.1829635,-2.2904677,-2.8924959,-7.8860343,2.6232429,-0.6514689 C01 [X(C12H13N5O6S2)] 0.0685424 2.1954548 -0.2892819 -0.000009256 -0.000026494 -0.000006636 0.000002511 -0.000003155 0.000014333 0.000018633 0.000028328 -0.000019512 -0.000006641 0.000005129 0.000037437 0.000016578 -0.000020934 0.000003396 -0.000004326 0.000002365 0.000005973 0.000002001 -0.000006771 0.000002846 -0.000004023 -0.000001047 0.000024759 -0.000028921 -0.000019586 -0.000028239 -0.000000685 -0.000010623 0.000002775 -0.000007490 0.000002338 0.000002315 -0.000004978 0.000007648 -0.000005800 0.000014141 0.000005308 0.000011861 0.000007573 -0.000023916 -0.000016443 -0.000010760 -0.000006223 0.000017622 0.000000511 -0.000002960 0.000014243 -0.000006521 0.000016705 -0.000016505 0.000004528 0.000011344 0.000019471 0.000004785 0.000037241 -0.000029269 0.000006777 0.000000468 0.000010973 0.000013483 -0.000004645 -0.000006733 -0.000011417 -0.000009297 -0.000040585 -0.000007118 0.000004886 -0.000008321 -0.000012525 -0.000004028 0.000007145 -0.000000427 0.000005189 0.000002060 -0.000000643 -0.000000571 -0.000000124 0.000015104 0.000012382 -0.000003436 -0.000001620 -0.000003490 0.000001152 -0.000000778 0.000001588 0.000006310 0.000003814 -0.000002707 0.000001758 0.000001608 0.000001131 -0.000000532 0.000001393 0.000002925 -0.000001983 0.000001168 0.000001210 0.000001432 -0.000000365 -0.000000398 -0.000001971 0.000002848 -0.000003068 0.000001292 -0.000000695 -0.000000646 -0.000002490 0.000002102 0.000000720 -0.000000268 -0.000000368 0.000003653 -0.000000305 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-1.7995,-.0432;-3.5664,2.1224,.0469;-2.4062,-2.7963,.7553;-1.4398,-2.0271,-1.4543;-1.3305,2.6039,-1.6961;-.8639,-.7902,2.7089;-.16,.715,-1.3183;3.3165,-.8117,-2.0485;-.1915,-1.4928,.6208;1.2929,-.4295,2.0927;3.4071,.4081,1.7532;2.2825,-.7154,-.0073;4.4303,.2156,-.3847;-2.6304,-.2646,.176;-2.3354,.9669,-.3776;-3.8254,-.2807,.9382;-4.4347,.9431,.9538;-.0095,-.9081,1.8591;-1.163,1.3757,-1.1699;2.3635,-.2465,1.2411;4.4209,.601,.8934;3.3307,-.4323,-.7818;5.621,1.3343,1.4107;-.2187,3.1199,-2.4566;2.1455,-1.5049,-2.5433;-4.1837,-1.1626,1.4475;.5477,-1.3203,-.0729;-5.3479,1.2183,1.4603;5.3897,2.4026,1.4722;5.8656,.9956,2.4187;6.4693,1.1979,.7421;-.5295,4.1085,-2.7854;.6722,3.1821,-1.8299;-.0149,2.474,-3.3116;2.0059,-2.4464,-2.0097;2.3623,-1.6965,-3.5914;1.2563,-.8839,-2.4385;1.4101,-.0292,3.0144; Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization thifensulfuron-methyl CONF27 gas EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-1.7995,-.0432;-3.5664,2.1224,.0469;-2.4062,-2.7963,.7553;-1.4398,-2.0271,-1.4543;-1.3305,2.6039,-1.6961;-.8639,-.7902,2.7089;-.16,.715,-1.3183;3.3165,-.8117,-2.0485;-.1915,-1.4928,.6208;1.2929,-.4295,2.0927;3.4071,.4081,1.7532;2.2825,-.7154,-.0073;4.4303,.2156,-.3847;-2.6304,-.2646,.176;-2.3354,.9669,-.3776;-3.8254,-.2807,.9382;-4.4347,.9431,.9538;-.0095,-.9081,1.8591;-1.163,1.3757,-1.1699;2.3635,-.2465,1.2411;4.4209,.601,.8934;3.3307,-.4323,-.7818;5.621,1.3343,1.4107;-.2187,3.1199,-2.4566;2.1455,-1.5049,-2.5433;-4.1837,-1.1626,1.4475;.5477,-1.3203,-.0729;-5.3479,1.2183,1.4603;5.3897,2.4026,1.4722;5.8656,.9956,2.4187;6.4693,1.1979,.7421;-.5295,4.1085,-2.7854;.6722,3.1821,-1.8299;-.0149,2.474,-3.3116;2.0059,-2.4464,-2.0097;2.3623,-1.6965,-3.5914;1.2563,-.8839,-2.4385;1.4101,-.0292,3.0144; Optimization thifensulfuron-methyl CONF27 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7998 1.7409 1.7225 1.3467 1.4424 1.2108 1.2102 1.3224 1.448 1.3814 1.0284 1.407 1.3802 1.0117 1.3341 1.3433 1.336 1.3336 1.335 1.3366 1.382 1.4175 1.4729 1.3672 1.0795 1.0799 1.4985 1.0948 1.0911 1.0887 1.0872 1.0911 1.0908 1.0912 1.0873 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0755 109.6922 106.1065 103.7386 110.3576 104.794 91.7443 115.8784 118.2479 123.195 114.436 116.0414 131.3463 113.1485 114.8222 114.532 114.8711 114.7459 127.07 118.9361 113.9207 110.0509 120.6495 129.2478 111.8192 122.8762 125.2995 112.4639 119.9164 127.6169 125.2651 120.2299 114.5049 123.5748 111.3694 125.0427 115.7835 118.886 125.3287 125.2131 116.9873 117.7857 119.1437 115.6221 125.2339 109.1318 110.2755 110.5316 107.3553 108.7501 110.7151 105.3321 110.2999 110.2085 110.8164 110.7784 109.3551 110.4507 104.6226 110.7526 110.1685 109.9006 110.8452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -65.6934 143.4348 163.6232 12.7514 47.8397 -103.032 179.0031 -4.309 -48.1381 128.5497 62.9617 -120.3504 0.2738 -177.3438 -0.151 179.2822 -0.7066 178.0299 -179.346 -59.7218 61.1229 0.8989 -179.2984 -62.208 179.2643 59.7834 15.2731 -164.6742 165.7195 -14.2278 -168.1902 11.76 1.6659 -178.3839 170.816 -8.7247 1.0941 -178.4467 -178.4326 1.0745 1.2476 179.8544 176.5618 -2.9314 -177.4409 2.7769 -1.3786 -179.9753 179.4202 -0.7908 176.4942 -6.1527 -0.335 177.0182 -176.8803 3.9094 0.229 -178.9813 -11.9639 166.7503 170.9265 -10.3593 -0.0115 -179.3914 179.1759 -0.204 -75.9766 41.7172 164.4703 102.7368 -139.5694 -16.8164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00238 0.00279 0.00300 0.00497 0.00644 0.00771 0.00817 0.01023 0.01124 0.01242 0.01566 0.01605 0.01813 0.01927 0.02089 0.02225 0.02444 0.02760 0.03529 0.04167 0.04759 0.04819 0.05454 0.05637 0.05649 0.06690 0.07165 0.08280 0.08383 0.08407 0.08586 0.09222 0.09697 0.10716 0.11339 0.11595 0.12065 0.12481 0.12688 0.12713 0.13065 0.13980 0.14179 0.14788 0.15212 0.16399 0.17110 0.17391 0.18098 0.18609 0.18642 0.18693 0.18985 0.19251 0.20273 0.21210 0.21713 0.22253 0.22553 0.23532 0.23594 0.24278 0.24318 0.24673 0.25640 0.25914 0.26753 0.28216 0.28938 0.30499 0.32242 0.33069 0.33324 0.33726 0.33784 0.33894 0.34232 0.34509 0.34668 0.34851 0.35471 0.35675 0.36126 0.36740 0.37053 0.37491 0.37648 0.37899 0.38360 0.40639 0.41992 0.43597 0.43740 0.46282 0.46505 0.48689 0.50603 0.53077 0.54860 0.57295 0.59914 0.61591 0.63659 0.67683 0.84346 0.84564 0.96487 Angle between NR and scaled steps= 0.18 degrees. Angle between quadratic step and forces= 84.91 degrees. 1 2 3 4 0.03107444 0.00187593 0.00000477 0.00000000 0.00181784 0.00000436 0.00000258 0.00000258 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.74299 2.75124 3.19619 3.40114 3.28976 3.25513 2.54482 2.72581 2.28806 2.28703 2.49901 2.73631 2.61045 1.94331 2.65894 2.60820 1.91176 2.52105 2.53839 2.52458 2.52018 2.52276 2.52582 2.61155 2.67867 2.78331 2.58369 2.04004 2.04066 2.83175 2.06888 2.06194 2.05743 2.05450 2.06182 2.06128 2.06208 2.05471 2.05908 2.11317 1.91449 1.85191 1.81058 1.92610 1.82900 1.60124 2.02246 2.06382 2.15016 1.99728 2.02530 2.29242 1.97481 2.00403 1.99896 2.00488 2.00269 2.21779 2.07583 1.98829 1.92075 2.10573 2.25580 1.95161 2.14459 2.18689 1.96287 2.09294 2.22733 2.18629 2.09841 1.99849 2.15679 1.94376 2.18241 2.02080 2.07495 2.18740 2.18538 2.04181 2.05575 2.07945 2.01799 2.18574 1.90471 1.92467 1.92914 1.87370 1.89805 1.93234 1.83839 1.92510 1.92350 1.93411 1.93345 1.90861 1.92773 1.82601 1.93300 1.92280 1.91813 1.93461 -1.14657 2.50341 2.85576 0.22255 0.83496 -1.79825 3.12419 -0.07521 -0.84017 2.24362 1.09889 -2.10051 0.00478 -3.09523 -0.00264 3.12907 -0.01233 3.10721 -3.13018 -1.04234 1.06679 0.01569 -3.12935 -1.08573 3.12875 1.04342 0.26657 -2.87411 2.89235 -0.24832 -2.93547 0.20525 0.02908 -3.11339 2.98130 -0.15228 0.01909 -3.11448 -3.11424 0.01875 0.02178 3.13905 3.08159 -0.05116 -3.09693 0.04847 -0.02406 -3.14116 3.13147 -0.01380 3.08040 -0.10739 -0.00585 3.08955 -3.08714 0.06823 0.00400 -3.12381 -0.20881 2.91034 2.98323 -0.18080 -0.00020 -3.13097 3.12721 -0.00356 -1.32604 0.72810 2.87055 1.79310 -2.43595 -0.29350 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00002 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 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.5225,1.0801;3.6633,1.605,-1.1866;2.3434,-2.8161,.9935;1.4154,-.9044,2.3692;1.4546,3.0534,-.0496;.8535,-2.2206,-1.7715;.2224,1.3173,.6911;-3.2962,.5744,2.1114;.172,-1.5998,.3393;-1.2869,-1.5111,-1.4948;-3.3713,-.566,-1.7152;-2.2722,-.5305,.3863;-4.387,.5139,.144;2.6513,-.408,.0437;2.399,.9288,-.1993;3.8405,-.8876,-.5606;4.4883,.0945,-1.2572;.0011,-1.8122,-1.0149;1.245,1.7484,.2082;-2.3459,-.8471,-.9095;-4.3732,.1091,-1.128;-3.3061,.1717,.8518;-5.5526,.4569,-1.9846;.3644,3.9416,.2719;-2.1447,.2479,2.9263;4.1676,-1.913,-.4778;-.5571,-1.0436,.8047;5.4066,.0081,-1.8188;-5.2879,1.296,-2.6361;-5.814,-.3848,-2.6279;-6.4007,.7474,-1.3669;.7085,4.9332,-.0114;-.5279,3.665,-.2917;.1455,3.8984,1.3396;-2.0384,-.8341,3.02;-2.3611,.6887,3.8964;-1.2369,.6743,2.5004;-1.397,-1.6984,-2.4829; 0.3022041 0.1378215 0.1265753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.86D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99463520012 -1986.99463520024 -0.000000000122 -1986.99463520 2 1.981511606077e+03 -1.015329597991e+04 3.446788505924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.37% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.77D+02 7.08D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 8.06D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 1.18D+00 1.16D-01. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 5.94D-03 7.09D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 2.23D-05 3.06D-04. 108 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 4.48D-08 1.12D-05. 65 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 7.88D-11 1.07D-06. 5 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 1.27D-13 6.25D-08. 2 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 2.02D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 750 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.919 -27.004 213.774 -12.477 2.469 212.806 396.423 -50.215 350.548 -44.996 7.857 352.245 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97804S Mon Sep 9 08:40:24 2024 -89.08964 -88.91864 -19.19928 -19.18725 -19.14225 -19.13271 -19.13228 -19.12010 -14.38369 -14.36704 -14.34278 -14.33253 -14.32832 -10.34103 -10.33977 -10.32861 -10.32084 -10.28047 -10.25322 -10.24921 -10.24426 -10.23772 -10.23215 -10.21376 -10.18300 -8.15003 -8.00430 -6.11329 -6.11202 -6.11138 -5.96712 -5.96318 -5.96059 -1.14383 -1.14104 -1.12259 -1.09069 -1.05464 -1.04763 -1.02911 -0.97986 -0.94419 -0.92889 -0.92662 -0.90092 -0.80116 -0.79665 -0.77569 -0.74730 -0.74321 -0.72051 -0.69745 -0.66103 -0.64498 -0.62947 -0.60510 -0.60263 -0.58796 -0.57386 -0.57192 -0.54770 -0.52619 -0.52020 -0.51598 -0.51262 -0.50635 -0.49538 -0.48663 -0.47493 -0.46851 -0.46131 -0.45945 -0.45620 -0.44881 -0.44367 -0.43435 -0.42997 -0.42784 -0.41278 -0.40953 -0.40366 -0.40167 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2.17571 2.19035 2.19617 2.22236 2.25087 2.26856 2.27770 2.31016 2.33344 2.36259 2.39007 2.40196 2.41663 2.43143 2.43390 2.44113 2.44976 2.45604 2.47702 2.49525 2.50744 2.51222 2.51962 2.52124 2.52693 2.53839 2.54228 2.54952 2.56450 2.57367 2.58383 2.58916 2.59990 2.61071 2.63598 2.65748 2.66312 2.68740 2.69807 2.70518 2.71261 2.73438 2.75122 2.75704 2.76178 2.76908 2.77058 2.79920 2.81060 2.81481 2.81643 2.83032 2.83560 2.84800 2.85158 2.86341 2.86693 2.87913 2.88586 2.89665 2.90474 2.91322 2.92459 2.93308 2.94156 2.94871 2.95275 2.97209 2.98008 2.98720 3.00998 3.01447 3.02960 3.03447 3.03813 3.04962 3.06609 3.08542 3.11875 3.12972 3.14789 3.14987 3.18372 3.19567 3.20396 3.22777 3.23113 3.24653 3.30478 3.32254 3.35653 3.36116 3.36802 3.39592 3.41424 3.44571 3.46528 3.50189 3.54275 3.55132 3.55379 3.59667 3.61483 3.62743 3.65754 3.67677 3.69440 3.73758 3.75494 3.77778 3.78168 3.81142 3.82976 3.86306 3.89448 3.92889 3.94210 3.94571 3.96582 3.98680 4.00065 4.01566 4.05171 4.06807 4.10080 4.10655 4.13467 4.36674 4.40297 4.40952 4.45972 4.51595 4.67623 4.75537 4.93829 4.98587 4.99524 5.01584 5.05211 5.07660 5.09335 5.10356 5.11033 5.12809 5.18037 5.21240 5.28330 5.28880 5.32285 5.34121 5.34600 5.39165 5.64160 5.80476 5.83761 5.92091 7.97738 8.21545 17.26156 17.37535 17.43973 17.44332 17.51853 17.59623 23.56758 23.79355 23.79983 23.84705 23.85933 23.86771 23.88389 23.89702 23.92347 23.96740 24.02390 24.12511 35.51608 35.57145 35.63046 35.70203 35.70689 49.88533 49.89749 49.93500 49.95118 50.01656 50.03374 189.14724 189.32985 1-A. Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.569923 -0.225897 -0.089224 -0.168733 -0.101553 -0.211520 -0.230139 -0.116704 -0.424415 -0.396028 -0.041642 -0.250164 -0.123333 -0.932527 0.460148 0.646304 -0.341680 0.118064 -0.222892 0.072205 -0.020445 0.102174 -0.404157 -0.136872 -0.205922 0.175146 0.432299 0.177717 0.167079 0.162043 0.169932 0.164340 0.172731 0.171050 0.165678 0.164125 0.205564 0.347324 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C 0.569923 -0.225897 -0.089224 -0.168733 -0.101553 -0.211520 -0.230139 -0.116704 0.007883 -0.048704 -0.041642 -0.250164 -0.123333 -0.932527 0.460148 0.821450 -0.163962 0.118064 -0.222892 0.072205 -0.020445 0.102174 0.094898 0.371249 0.329445 0.00000 2.92254813e-03 1.97553220e+00 -1.00283150e+00 2.84918797e+02 -2.70041859e+01 2.13774366e+02 -1.24769677e+01 2.46924899e+00 2.12805663e+02 -3.1092 -2.1975 0.0012 0.0013 0.0013 2.7437 13.3098 14.2067 21.0414 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3081 14.2055 21.0398 42.0765 46.3935 67.8031 78.4962 95.2677 104.0777 115.1072 121.8243 136.5233 157.6492 163.2821 178.1501 187.8772 200.2089 216.2944 220.7607 227.0980 252.3329 259.2135 264.4634 290.8293 324.9841 332.8785 349.6361 368.3836 417.5978 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Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thifensulfuron-methyl CONF27 gas Redundant internal coordinates found in file. 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0.3022041 0.1378215 0.1265753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.86D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99463519978 -1986.99463519995 -0.000000000166 -1986.99463520 2 1.981511606114e+03 -1.015329597923e+04 3.446788505207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.52693 2.53839 2.54228 2.54952 2.56450 2.57367 2.58383 2.58916 2.59990 2.61071 2.63598 2.65748 2.66312 2.68740 2.69807 2.70518 2.71261 2.73438 2.75122 2.75704 2.76178 2.76908 2.77058 2.79920 2.81060 2.81481 2.81643 2.83032 2.83560 2.84800 2.85158 2.86341 2.86693 2.87913 2.88586 2.89665 2.90474 2.91322 2.92459 2.93308 2.94156 2.94871 2.95275 2.97209 2.98008 2.98720 3.00998 3.01447 3.02960 3.03447 3.03813 3.04962 3.06609 3.08542 3.11875 3.12972 3.14789 3.14987 3.18372 3.19567 3.20396 3.22777 3.23113 3.24653 3.30478 3.32254 3.35653 3.36116 3.36802 3.39592 3.41424 3.44571 3.46528 3.50189 3.54275 3.55132 3.55379 3.59667 3.61483 3.62743 3.65754 3.67677 3.69440 3.73758 3.75494 3.77778 3.78168 3.81142 3.82976 3.86306 3.89448 3.92889 3.94210 3.94571 3.96582 3.98680 4.00065 4.01566 4.05171 4.06807 4.10080 4.10655 4.13467 4.36674 4.40297 4.40952 4.45972 4.51595 4.67623 4.75537 4.93829 4.98587 4.99524 5.01584 5.05211 5.07660 5.09335 5.10356 5.11033 5.12809 5.18037 5.21240 5.28330 5.28880 5.32285 5.34121 5.34600 5.39165 5.64160 5.80476 5.83761 5.92091 7.97738 8.21545 17.26156 17.37535 17.43973 17.44332 17.51853 17.59623 23.56758 23.79355 23.79983 23.84705 23.85933 23.86771 23.88389 23.89702 23.92347 23.96740 24.02390 24.12511 35.51608 35.57145 35.63046 35.70203 35.70689 49.88533 49.89749 49.93500 49.95118 50.01656 50.03374 189.14724 189.32985 1-A. Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.569923 -0.225897 -0.089224 -0.168733 -0.101553 -0.211520 -0.230139 -0.116704 -0.424415 -0.396028 -0.041642 -0.250164 -0.123333 -0.932527 0.460148 0.646304 -0.341680 0.118064 -0.222892 0.072205 -0.020445 0.102174 -0.404157 -0.136872 -0.205922 0.175146 0.432299 0.177717 0.167079 0.162043 0.169932 0.164340 0.172731 0.171050 0.165678 0.164125 0.205564 0.347324 0.00000 0.0074 5.0213 -2.5489 5.6312 -147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644 7.6770 -3.1506 -4.5265 10.4423 -2.9316 0.1644 97.4998 91.7137 22.7349 -26.6982 -11.0272 -82.8809 -23.9426 17.5845 5.2252 13.4718 -7262.8820 -2447.4332 -1803.7461 27.2604 33.6128 68.2138 31.7450 -78.7189 21.6330 -1801.5686 -1548.8223 -753.3501 -46.0040 0.3494 27.5177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ09 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction thifensulfuron-methyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946352 RMSD=2.573e-09 Dipole=0.0685422,2.1954555,-0.2892821 Quadrupole=5.1829643,-2.2904665,-2.8924978,-7.8860415,2.6232437,-0.6514675 PG=C01 [X(C12H13N5O6S2)] 0 -1.7165050894 -1.7995271181 -0.0432119338 0 -3.5663686439 2.1223612749 0.0469405897 0 -2.4061962216 -2.7963489446 0.7552938041 0 -1.4397549766 -2.0271033996 -1.4543246535 0 -1.3304771149 2.6038812533 -1.6961078536 0 -0.8638620293 -0.7901879788 2.7088675537 0 -0.1599751439 0.7149594573 -1.3183256054 0 3.3165343116 -0.8116911981 -2.0485336499 0 -0.1915013722 -1.4928134847 0.6208399071 0 1.2928857816 -0.4295343363 2.0927204046 0 3.4070513882 0.4080587927 1.7531712969 0 2.2825409954 -0.7153511398 -0.007289 0 4.4302804989 0.2155508757 -0.3846981616 0 -2.6303718416 -0.2645661463 0.1759902516 0 -2.3354103306 0.9668690765 -0.3775547763 0 -3.8253935085 -0.2807246171 0.9381859809 0 -4.4347302623 0.9431132828 0.9538386805 0 -0.0094844289 -0.9081037068 1.8590749546 0 -1.1630302699 1.3756636001 -1.1698561623 0 2.3634833174 -0.2465475222 1.2410838988 0 4.4209029832 0.6010068977 0.8933940381 0 3.3306798858 -0.4323050994 -0.7817828752 0 5.6209680384 1.3343181272 1.410683733 0 -0.2187156371 3.1198897642 -2.4565970178 0 2.1454546508 -1.5048518193 -2.5432916202 0 -4.183725792 -1.1625536635 1.4474929394 0 0.5477192389 -1.3203366366 -0.0729340482 0 -5.3478920131 1.21833986 1.4603075393 0 5.389671467 2.4026378046 1.4722369199 0 5.8655644547 0.9956479767 2.4186759071 0 6.4693438483 1.1978740089 0.7420987075 0 -0.529513603 4.1084519195 -2.7854389757 0 0.6722425082 3.1820505447 -1.8298897323 0 -0.0149243516 2.4739708839 -3.3116230132 0 2.005920245 -2.4464240946 -2.0097128536 0 2.3622736391 -1.6964681745 -3.5913903994 0 1.2562560116 -0.8838734794 -2.4385290534 0 1.4100912376 -0.0291799286 3.0143657589 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-1.7995,-.0432;-3.5664,2.1224,.0469;-2.4062,-2.7963,.7553;-1.4398,-2.0271,-1.4543;-1.3305,2.6039,-1.6961;-.8639,-.7902,2.7089;-.16,.715,-1.3183;3.3165,-.8117,-2.0485;-.1915,-1.4928,.6208;1.2929,-.4295,2.0927;3.4071,.4081,1.7532;2.2825,-.7154,-.0073;4.4303,.2156,-.3847;-2.6304,-.2646,.176;-2.3354,.9669,-.3776;-3.8254,-.2807,.9382;-4.4347,.9431,.9538;-.0095,-.9081,1.8591;-1.163,1.3757,-1.1699;2.3635,-.2465,1.2411;4.4209,.601,.8934;3.3307,-.4323,-.7818;5.621,1.3343,1.4107;-.2187,3.1199,-2.4566;2.1455,-1.5049,-2.5433;-4.1837,-1.1626,1.4475;.5477,-1.3203,-.0729;-5.3479,1.2183,1.4603;5.3897,2.4026,1.4722;5.8656,.9956,2.4187;6.4693,1.1979,.7421;-.5295,4.1085,-2.7854;.6722,3.1821,-1.8299;-.0149,2.474,-3.3116;2.0059,-2.4464,-2.0097;2.3623,-1.6965,-3.5914;1.2563,-.8839,-2.4385;1.4101,-.0292,3.0144; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thifensulfuron-methyl CONF27 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2738.0475044541 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0462717405 0.000000 4.337203 0.000000 1.451530 5.103085 0.000000 1.455892 4.898402 2.531435 0.000000 4.719225 2.875637 6.027357 4.638579 0.000000 3.052820 4.782504 3.196862 4.381071 5.580434 0.000000 3.220457 3.930426 4.655609 3.029066 2.254067 4.356514 0.000000 5.507143 7.770073 6.674576 4.944957 5.777980 6.333170 3.866521 0.000000 1.691353 4.978813 2.573355 2.479901 4.842357 2.303391 2.938642 4.460471 0.000000 3.936435 5.857452 4.590613 4.754059 5.517143 2.271843 3.880194 4.625060 2.345293 0.000000 5.860995 7.380965 6.712513 6.301554 6.258062 4.537604 4.717198 3.993613 4.224343 2.299250 0.000000 4.143561 6.501177 5.186168 4.203581 5.188768 4.157278 3.119373 2.290219 2.668310 2.339049 2.371876 0.000000 6.477664 8.232171 7.557019 6.374238 6.372617 6.213663 4.710787 2.250335 5.028964 4.049319 2.377928 2.371034 0.000000 1.799808 2.567132 2.606870 2.679931 3.663669 3.132460 3.048821 6.372876 2.766690 4.369556 6.276177 4.936954 7.099133 0.000000 2.854431 1.740867 3.930670 3.305375 2.329867 3.844308 2.383490 6.156292 3.412210 4.606163 6.150458 4.928736 6.807283 1.381972 0.000000 2.778005 2.576089 2.894121 3.803317 4.635198 3.487913 4.417977 7.759481 3.843831 5.248988 7.310738 6.195941 8.375707 1.417491 2.346852 0.000000 3.988099 1.722539 4.258867 4.857089 4.406445 4.339995 4.846475 8.495627 4.904041 5.998900 7.900554 6.985414 8.994968 2.306349 2.486024 1.367229 0.000000 2.706889 5.011883 3.244693 3.778419 5.168983 1.210790 3.571114 5.132358 1.381391 1.407049 3.662815 2.962068 5.099866 3.180561 3.732019 3.975274 4.881522 0.000000 3.414308 2.795387 4.759974 3.425832 1.346662 4.452518 1.210245 5.061926 3.518327 4.464826 5.510535 4.194743 5.766061 2.579680 1.472864 3.778312 3.924436 3.964932 0.000000 4.550546 6.496218 5.430223 4.990013 5.513382 3.586878 3.720607 3.471207 2.909610 1.380199 1.334083 1.335950 2.669898 5.106206 5.115855 6.196379 6.907497 2.539792 4.569518 0.000000 6.656393 8.174810 7.626951 6.838571 6.617809 5.758481 5.088137 3.445328 5.072735 3.504981 1.343258 2.667699 1.334985 7.140333 6.884543 8.293423 8.862445 4.778942 6.003116 2.252157 0.000000 5.280990 7.401512 6.392422 5.074716 5.637446 5.468720 3.713323 1.322419 3.936723 3.523547 2.671710 1.333623 1.336606 6.039835 5.850271 7.361430 8.075008 4.284532 4.859299 2.249881 2.250008 0.000000 8.110075 9.321371 9.051371 8.328339 7.719231 6.946354 6.422648 4.677815 6.511630 4.723203 2.424187 4.166160 2.427503 8.495028 8.163135 9.595070 10.073669 6.077130 7.258342 3.624791 1.498496 3.629502 0.000000 5.680534 4.297621 7.078361 5.383960 1.442436 6.510526 2.661353 5.303003 5.545123 5.964867 6.182424 5.192732 5.860129 4.919466 3.665830 6.008066 5.843304 5.907075 2.364267 5.627921 6.252461 5.293515 7.228142 0.000000 4.609985 7.245061 5.767682 3.783163 5.448074 6.095236 3.426822 1.447993 3.933604 4.834851 4.869337 2.659589 3.583258 5.633944 5.556795 7.019274 7.843551 4.937682 4.596713 3.994041 4.628511 2.378661 5.981137 5.194714 0.000000 2.952137 3.623995 2.511581 4.086241 5.675323 3.570885 5.231193 8.282464 4.090267 5.562995 7.757587 6.642965 8.913877 2.199093 3.358796 1.079545 2.177276 4.202194 4.734730 6.614198 8.800955 7.872054 10.117695 7.021577 7.490130 0.000000 2.314567 5.365842 3.404437 2.521470 4.643469 3.164181 2.488827 3.439193 1.028357 2.457409 3.807597 1.838457 4.186936 3.358106 3.692769 4.607306 5.567968 2.052577 3.376140 2.485290 4.430226 3.005983 5.914911 5.097537 2.947791 4.972240 0.000000 4.955307 2.447179 5.026763 5.856750 5.293610 5.069478 5.906664 9.565839 5.885866 6.871344 8.797236 8.007278 10.001114 3.351626 3.537799 2.199502 1.079873 5.760154 4.945258 7.852341 9.804685 9.114231 10.969585 6.728037 8.921593 2.650302 6.599541 0.000000 8.393600 9.073074 9.397820 8.650343 7.432315 7.129521 6.436931 5.198618 6.859221 5.018949 2.826314 4.643825 3.025225 8.550750 8.072178 9.612651 9.945744 6.345198 7.139554 4.028577 2.125899 4.166168 1.094803 6.885070 6.474402 10.215730 6.300206 10.802684 0.000000 8.447584 9.790606 9.250303 8.803684 8.443984 6.968400 7.095850 5.451604 6.790633 4.800706 2.613894 4.653051 3.244611 8.876864 8.664625 9.886134 10.404066 6.201099 7.900830 3.897992 2.137586 4.325231 1.091134 8.080789 6.686766 10.324208 6.312795 11.256539 1.761204 0.000000 8.752671 10.102151 9.732893 8.819218 8.292100 7.848342 6.958910 4.665425 7.184801 5.591811 3.320197 4.663832 2.528321 9.233853 8.878665 10.402227 10.909105 6.903477 7.870217 4.381031 2.138984 3.851092 1.088744 7.658717 6.065850 10.934217 6.486239 11.839059 1.774894 1.793420 0.000000 6.620648 4.603197 7.983420 6.343930 2.022849 7.368573 3.715477 6.288316 6.564386 6.907308 7.056092 6.236573 6.746688 5.683921 4.350714 6.632728 6.265164 6.856221 3.237218 6.599116 7.095252 6.287623 7.945545 1.087193 6.222802 7.684691 6.163591 7.042434 7.488281 8.813024 8.360562 0.000000 5.806414 4.755130 7.204250 5.633548 2.088795 6.224035 2.653455 4.794795 5.348503 5.368018 5.292687 4.593982 5.001155 5.177836 4.007778 6.315203 6.232428 5.550007 2.658365 4.903719 5.303821 4.607536 6.197202 1.091069 4.964509 7.293645 4.834655 7.136076 5.810823 7.057001 6.645184 1.793185 0.000000 5.642754 4.900646 7.073490 5.073398 2.087449 6.900850 2.662404 4.846606 5.588454 6.272770 6.452135 5.135051 5.781626 5.148164 4.032960 6.337894 6.330274 6.178558 2.666757 5.812502 6.392709 5.102901 7.440583 1.090785 4.592233 7.297424 5.020204 7.265568 7.218037 8.342776 7.752859 1.792540 1.780199 0.000000 4.259349 7.493599 5.218667 3.515247 6.060980 5.765741 3.894029 2.095607 3.557786 4.626686 4.926514 2.661359 3.950229 5.570728 5.758616 6.883646 7.858345 4.625560 5.035470 3.941445 4.852526 2.705453 6.249936 6.011037 1.091208 7.205020 2.673113 8.919086 6.862008 6.808476 6.385572 7.070826 5.787120 5.476228 0.000000 5.407090 7.935346 6.545358 4.373990 5.976747 7.136003 4.164558 2.018378 4.930124 5.920965 5.838230 3.716817 4.267944 6.416386 6.284134 7.797988 8.592192 5.996193 5.265889 5.045303 5.443311 3.229522 6.695185 5.580911 1.087308 8.278014 3.976634 9.667596 7.183880 7.459319 6.635086 6.535219 5.455184 4.808524 1.786372 0.000000 3.925974 6.202638 5.222224 3.089354 4.405316 5.567708 2.411811 2.098107 3.438975 4.554118 4.885219 2.644350 3.937180 4.724947 4.535739 6.130999 6.872653 4.480188 3.545135 3.895085 4.829241 2.692946 6.227963 4.266848 1.089616 6.691206 2.507701 7.952044 6.571177 6.954909 6.451849 5.313439 4.152499 3.695039 1.785341 1.792393 0.000000 4.717893 6.180606 5.227301 5.664143 6.052461 2.417297 4.668090 5.466242 3.230524 1.011658 2.402007 3.219068 4.553578 4.943392 5.150342 5.637739 6.273202 2.030369 5.109036 2.025027 3.736394 4.273396 4.707697 6.519286 5.797062 5.918650 3.455748 7.045689 4.912124 4.610462 5.680220 7.383752 5.858603 6.950868 5.607089 6.879136 5.521615 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.5225,1.0801;3.6633,1.605,-1.1866;2.3434,-2.8161,.9935;1.4154,-.9044,2.3692;1.4546,3.0534,-.0496;.8535,-2.2206,-1.7715;.2224,1.3173,.6911;-3.2962,.5744,2.1114;.172,-1.5998,.3393;-1.2869,-1.5111,-1.4948;-3.3713,-.566,-1.7152;-2.2722,-.5305,.3863;-4.387,.5139,.144;2.6513,-.408,.0437;2.399,.9288,-.1993;3.8405,-.8876,-.5606;4.4883,.0945,-1.2572;.0011,-1.8122,-1.0149;1.245,1.7484,.2082;-2.3459,-.8471,-.9095;-4.3732,.1091,-1.128;-3.3061,.1717,.8518;-5.5526,.4569,-1.9846;.3644,3.9416,.2719;-2.1447,.2479,2.9263;4.1676,-1.913,-.4778;-.5571,-1.0436,.8047;5.4066,.0081,-1.8188;-5.2879,1.296,-2.6361;-5.814,-.3848,-2.6279;-6.4007,.7474,-1.3669;.7085,4.9332,-.0114;-.5279,3.665,-.2917;.1455,3.8984,1.3396;-2.0384,-.8341,3.02;-2.3611,.6887,3.8964;-1.2369,.6743,2.5004;-1.397,-1.6984,-2.4829; 0.3022041 0.1378215 0.1265753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.86D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99463519978 -1986.99463520007 -0.000000000293 -1986.99463520 2 1.981511606114e+03 -1.015329597923e+04 3.446788505207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4981 275.63 0.0381 0.000 93 101 -0.14937 95 101 0.11798 99 101 0.66898 -1986.82933185 2 Singlet-A 4.5425 272.94 0.0707 0.000 92 101 0.12493 93 101 -0.28428 95 101 0.25813 97 101 -0.20174 98 101 -0.10892 100 101 0.49994 3 Singlet-A 4.6138 268.72 0.0790 0.000 92 101 -0.10431 93 101 0.30686 95 101 -0.37570 99 101 0.19618 100 101 0.42564 4 Singlet-A 4.7149 262.96 0.0038 0.000 93 101 0.13321 94 101 -0.18337 97 101 -0.32324 98 101 0.56803 5 Singlet-A 4.7666 260.11 0.0732 0.000 92 101 0.17766 93 101 -0.11136 96 101 -0.18415 97 101 0.52775 98 101 0.31302 100 101 0.16230 6 Singlet-A 4.8917 253.46 0.0141 0.000 94 101 0.26829 95 101 -0.11833 96 101 0.59847 98 101 0.16545 7 Singlet-A 4.9723 249.35 0.0042 0.000 94 101 0.12420 94 102 0.12301 97 102 -0.12812 98 102 0.61984 98 103 -0.17732 8 Singlet-A 5.0185 247.06 0.0122 0.000 93 101 -0.20022 94 101 0.43048 95 101 -0.29426 96 101 -0.29114 97 101 -0.18544 98 101 0.13944 98 102 -0.13594 9 Singlet-A 5.0999 243.11 0.0036 0.000 92 101 -0.20100 93 101 0.29457 94 101 0.41480 95 101 0.40130 10 Singlet-A 5.2461 236.34 0.0031 0.000 91 101 0.15303 92 101 0.58774 93 101 0.30427 PT47368.500S Mon Sep 9 10:23:03 2024 -89.08964 -88.91864 -19.19928 -19.18725 -19.14225 -19.13271 -19.13228 -19.12010 -14.38369 -14.36704 -14.34278 -14.33253 -14.32832 -10.34103 -10.33977 -10.32861 -10.32084 -10.28047 -10.25322 -10.24921 -10.24426 -10.23772 -10.23215 -10.21376 -10.18300 -8.15003 -8.00430 -6.11330 -6.11202 -6.11138 -5.96712 -5.96318 -5.96059 -1.14383 -1.14104 -1.12259 -1.09069 -1.05464 -1.04763 -1.02911 -0.97986 -0.94419 -0.92889 -0.92662 -0.90092 -0.80116 -0.79665 -0.77569 -0.74730 -0.74321 -0.72051 -0.69745 -0.66103 -0.64498 -0.62947 -0.60510 -0.60263 -0.58796 -0.57386 -0.57192 -0.54770 -0.52619 -0.52020 -0.51598 -0.51262 -0.50635 -0.49538 -0.48663 -0.47493 -0.46851 -0.46131 -0.45945 -0.45620 -0.44881 -0.44367 -0.43435 -0.42997 -0.42784 -0.41278 -0.40953 -0.40366 -0.40167 -0.39353 -0.38470 -0.37492 -0.36541 -0.34884 -0.34610 -0.34116 -0.33740 -0.33207 -0.31932 -0.31107 -0.30645 -0.30474 -0.29935 -0.29254 -0.29048 -0.28348 -0.28084 -0.09835 -0.05962 -0.04645 -0.02042 -0.01401 -0.01149 0.00150 0.00463 0.00605 0.01491 0.01606 0.01942 0.02513 0.02837 0.03003 0.03198 0.03689 0.04064 0.04431 0.04560 0.04922 0.05419 0.05585 0.05987 0.06384 0.07296 0.07422 0.07759 0.07983 0.08247 0.08496 0.08864 0.09132 0.09215 0.09569 0.10018 0.10171 0.10583 0.10762 0.11269 0.11696 0.11881 0.12147 0.12452 0.12974 0.13104 0.13507 0.13832 0.14016 0.14369 0.14558 0.15159 0.15517 0.15871 0.15986 0.16144 0.16234 0.16535 0.16913 0.17406 0.17928 0.18129 0.18765 0.18865 0.19201 0.19485 0.19666 0.19884 0.20175 0.20386 0.20617 0.21003 0.21228 0.21603 0.21791 0.21942 0.22389 0.22830 0.23029 0.23357 0.23719 0.24278 0.24411 0.24842 0.25231 0.25373 0.25605 0.25740 0.26038 0.26672 0.26968 0.27178 0.27486 0.27917 0.28147 0.28381 0.28542 0.29181 0.29617 0.29942 0.30256 0.30486 0.30805 0.31117 0.31365 0.31512 0.32018 0.32432 0.32735 0.32885 0.33298 0.33871 0.34508 0.34854 0.35024 0.35290 0.35514 0.35687 0.36476 0.36783 0.36948 0.37386 0.37567 0.38205 0.38506 0.38969 0.39395 0.39600 0.40154 0.40485 0.40843 0.41253 0.42069 0.42231 0.42822 0.43010 0.43314 0.43623 0.43967 0.44496 0.45169 0.45388 0.46149 0.46217 0.46463 0.47673 0.49120 0.49924 0.50231 0.50746 0.51198 0.51961 0.52757 0.53526 0.53626 0.54957 0.55186 0.56055 0.56417 0.56772 0.57557 0.57844 0.58609 0.59993 0.60334 0.61273 0.61708 0.62659 0.63454 0.64175 0.64418 0.64929 0.65562 0.66289 0.66963 0.67535 0.67881 0.68798 0.69470 0.70581 0.71269 0.72179 0.72367 0.73046 0.73155 0.73657 0.74327 0.74879 0.75494 0.75631 0.76210 0.77418 0.78005 0.78311 0.79396 0.80086 0.80756 0.81546 0.82949 0.83851 0.84619 0.84652 0.85767 0.86896 0.87502 0.88812 0.89439 0.89830 0.90503 0.90666 0.91805 0.92441 0.93606 0.93712 0.94111 0.95067 0.95317 0.95930 0.96326 0.96828 0.97959 0.98716 0.98930 1.00024 1.00921 1.01120 1.01765 1.02516 1.03256 1.03342 1.04561 1.04661 1.05824 1.06344 1.06478 1.07377 1.07677 1.08634 1.08945 1.10360 1.11552 1.12098 1.14477 1.14814 1.15174 1.16556 1.17274 1.17935 1.18203 1.18552 1.20192 1.21395 1.22110 1.22469 1.23559 1.24909 1.25771 1.25983 1.27072 1.27444 1.28368 1.29385 1.30281 1.30856 1.32516 1.32954 1.33747 1.34473 1.35366 1.36211 1.36439 1.37396 1.37628 1.39001 1.39800 1.40923 1.41921 1.42839 1.43213 1.43924 1.45412 1.45586 1.47227 1.48941 1.52198 1.52636 1.53331 1.53736 1.54458 1.54727 1.56046 1.57057 1.57355 1.59398 1.59777 1.60477 1.62760 1.63222 1.63724 1.64017 1.65818 1.65907 1.66619 1.67367 1.68073 1.68274 1.68656 1.70109 1.70312 1.71462 1.71983 1.72633 1.74584 1.74841 1.76443 1.76981 1.77442 1.78473 1.79675 1.80138 1.81184 1.81332 1.81976 1.83670 1.84472 1.84898 1.86345 1.88199 1.89880 1.90971 1.91360 1.93009 1.93317 1.94417 1.96302 1.97067 1.97838 2.01048 2.02681 2.03731 2.03837 2.05422 2.05996 2.06258 2.08112 2.08539 2.09783 2.10632 2.10889 2.12149 2.13807 2.14264 2.15534 2.16744 2.17571 2.19035 2.19617 2.22236 2.25087 2.26856 2.27770 2.31016 2.33344 2.36259 2.39007 2.40196 2.41663 2.43143 2.43390 2.44113 2.44976 2.45604 2.47702 2.49525 2.50744 2.51222 2.51962 2.52124 2.52693 2.53839 2.54228 2.54952 2.56450 2.57367 2.58383 2.58916 2.59990 2.61071 2.63598 2.65748 2.66312 2.68740 2.69807 2.70518 2.71261 2.73438 2.75122 2.75704 2.76178 2.76908 2.77058 2.79920 2.81060 2.81481 2.81643 2.83032 2.83560 2.84800 2.85158 2.86341 2.86693 2.87913 2.88586 2.89665 2.90474 2.91322 2.92459 2.93308 2.94156 2.94871 2.95275 2.97209 2.98008 2.98720 3.00998 3.01447 3.02960 3.03447 3.03813 3.04962 3.06609 3.08542 3.11875 3.12972 3.14789 3.14987 3.18372 3.19567 3.20396 3.22777 3.23113 3.24653 3.30478 3.32254 3.35653 3.36116 3.36802 3.39592 3.41424 3.44571 3.46528 3.50189 3.54275 3.55132 3.55379 3.59667 3.61483 3.62743 3.65754 3.67677 3.69440 3.73758 3.75494 3.77778 3.78168 3.81142 3.82976 3.86306 3.89448 3.92889 3.94210 3.94571 3.96582 3.98680 4.00065 4.01566 4.05171 4.06807 4.10080 4.10655 4.13467 4.36674 4.40297 4.40952 4.45972 4.51595 4.67623 4.75537 4.93829 4.98587 4.99524 5.01584 5.05211 5.07660 5.09335 5.10356 5.11033 5.12809 5.18037 5.21240 5.28330 5.28880 5.32285 5.34121 5.34600 5.39165 5.64160 5.80476 5.83761 5.92091 7.97738 8.21545 17.26156 17.37535 17.43973 17.44332 17.51853 17.59623 23.56758 23.79355 23.79983 23.84705 23.85933 23.86771 23.88389 23.89702 23.92347 23.96740 24.02390 24.12511 35.51608 35.57145 35.63046 35.70203 35.70689 49.88533 49.89749 49.93500 49.95118 50.01656 50.03374 189.14724 189.32985 1-A. Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.569923 -0.225897 -0.089224 -0.168733 -0.101553 -0.211520 -0.230139 -0.116704 -0.424415 -0.396028 -0.041642 -0.250164 -0.123333 -0.932527 0.460148 0.646304 -0.341680 0.118064 -0.222892 0.072205 -0.020445 0.102174 -0.404157 -0.136872 -0.205922 0.175146 0.432299 0.177717 0.167079 0.162043 0.169932 0.164340 0.172731 0.171050 0.165678 0.164125 0.205564 0.347324 -0.00000 0.0074 5.0213 -2.5489 5.6312 -147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644 7.6770 -3.1506 -4.5265 10.4423 -2.9316 0.1644 97.4998 91.7137 22.7349 -26.6982 -11.0272 -82.8809 -23.9426 17.5845 5.2252 13.4718 -7262.8820 -2447.4332 -1803.7461 27.2604 33.6128 68.2138 31.7450 -78.7189 21.6330 -1801.5686 -1548.8223 -753.3501 -46.0040 0.3494 27.5177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ09 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum thifensulfuron-methyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946352 RMSD=2.646e-09 PG=C01 [X(C12H13N5O6S2)] 0 -1.7165050894 -1.7995271181 -0.0432119338 0 -3.5663686439 2.1223612749 0.0469405897 0 -2.4061962216 -2.7963489446 0.7552938041 0 -1.4397549766 -2.0271033996 -1.4543246535 0 -1.3304771149 2.6038812533 -1.6961078536 0 -0.8638620293 -0.7901879788 2.7088675537 0 -0.1599751439 0.7149594573 -1.3183256054 0 3.3165343116 -0.8116911981 -2.0485336499 0 -0.1915013722 -1.4928134847 0.6208399071 0 1.2928857816 -0.4295343363 2.0927204046 0 3.4070513882 0.4080587927 1.7531712969 0 2.2825409954 -0.7153511398 -0.007289 0 4.4302804989 0.2155508757 -0.3846981616 0 -2.6303718416 -0.2645661463 0.1759902516 0 -2.3354103306 0.9668690765 -0.3775547763 0 -3.8253935085 -0.2807246171 0.9381859809 0 -4.4347302623 0.9431132828 0.9538386805 0 -0.0094844289 -0.9081037068 1.8590749546 0 -1.1630302699 1.3756636001 -1.1698561623 0 2.3634833174 -0.2465475222 1.2410838988 0 4.4209029832 0.6010068977 0.8933940381 0 3.3306798858 -0.4323050994 -0.7817828752 0 5.6209680384 1.3343181272 1.410683733 0 -0.2187156371 3.1198897642 -2.4565970178 0 2.1454546508 -1.5048518193 -2.5432916202 0 -4.183725792 -1.1625536635 1.4474929394 0 0.5477192389 -1.3203366366 -0.0729340482 0 -5.3478920131 1.21833986 1.4603075393 0 5.389671467 2.4026378046 1.4722369199 0 5.8655644547 0.9956479767 2.4186759071 0 6.4693438483 1.1978740089 0.7420987075 0 -0.529513603 4.1084519195 -2.7854389757 0 0.6722425082 3.1820505447 -1.8298897323 0 -0.0149243516 2.4739708839 -3.3116230132 0 2.005920245 -2.4464240946 -2.0097128536 0 2.3622736391 -1.6964681745 -3.5913903994 0 1.2562560116 -0.8838734794 -2.4385290534 0 1.4100912376 -0.0291799286 3.0143657589 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-1.7995,-.0432;-3.5664,2.1224,.0469;-2.4062,-2.7963,.7553;-1.4398,-2.0271,-1.4543;-1.3305,2.6039,-1.6961;-.8639,-.7902,2.7089;-.16,.715,-1.3183;3.3165,-.8117,-2.0485;-.1915,-1.4928,.6208;1.2929,-.4295,2.0927;3.4071,.4081,1.7532;2.2825,-.7154,-.0073;4.4303,.2156,-.3847;-2.6304,-.2646,.176;-2.3354,.9669,-.3776;-3.8254,-.2807,.9382;-4.4347,.9431,.9538;-.0095,-.9081,1.8591;-1.163,1.3757,-1.1699;2.3635,-.2465,1.2411;4.4209,.601,.8934;3.3307,-.4323,-.7818;5.621,1.3343,1.4107;-.2187,3.1199,-2.4566;2.1455,-1.5049,-2.5433;-4.1837,-1.1626,1.4475;.5477,-1.3203,-.0729;-5.3479,1.2183,1.4603;5.3897,2.4026,1.4722;5.8656,.9956,2.4187;6.4693,1.1979,.7421;-.5295,4.1085,-2.7854;.6722,3.1821,-1.8299;-.0149,2.474,-3.3116;2.0059,-2.4464,-2.0097;2.3623,-1.6965,-3.5914;1.2563,-.8839,-2.4385;1.4101,-.0292,3.0144; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thifensulfuron-methyl CONF27 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1108 A 1108 1621 1258 100 100 2738.0475044541 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0462717405 0.000000 4.337203 0.000000 1.451530 5.103085 0.000000 1.455892 4.898402 2.531435 0.000000 4.719225 2.875637 6.027357 4.638579 0.000000 3.052820 4.782504 3.196862 4.381071 5.580434 0.000000 3.220457 3.930426 4.655609 3.029066 2.254067 4.356514 0.000000 5.507143 7.770073 6.674576 4.944957 5.777980 6.333170 3.866521 0.000000 1.691353 4.978813 2.573355 2.479901 4.842357 2.303391 2.938642 4.460471 0.000000 3.936435 5.857452 4.590613 4.754059 5.517143 2.271843 3.880194 4.625060 2.345293 0.000000 5.860995 7.380965 6.712513 6.301554 6.258062 4.537604 4.717198 3.993613 4.224343 2.299250 0.000000 4.143561 6.501177 5.186168 4.203581 5.188768 4.157278 3.119373 2.290219 2.668310 2.339049 2.371876 0.000000 6.477664 8.232171 7.557019 6.374238 6.372617 6.213663 4.710787 2.250335 5.028964 4.049319 2.377928 2.371034 0.000000 1.799808 2.567132 2.606870 2.679931 3.663669 3.132460 3.048821 6.372876 2.766690 4.369556 6.276177 4.936954 7.099133 0.000000 2.854431 1.740867 3.930670 3.305375 2.329867 3.844308 2.383490 6.156292 3.412210 4.606163 6.150458 4.928736 6.807283 1.381972 0.000000 2.778005 2.576089 2.894121 3.803317 4.635198 3.487913 4.417977 7.759481 3.843831 5.248988 7.310738 6.195941 8.375707 1.417491 2.346852 0.000000 3.988099 1.722539 4.258867 4.857089 4.406445 4.339995 4.846475 8.495627 4.904041 5.998900 7.900554 6.985414 8.994968 2.306349 2.486024 1.367229 0.000000 2.706889 5.011883 3.244693 3.778419 5.168983 1.210790 3.571114 5.132358 1.381391 1.407049 3.662815 2.962068 5.099866 3.180561 3.732019 3.975274 4.881522 0.000000 3.414308 2.795387 4.759974 3.425832 1.346662 4.452518 1.210245 5.061926 3.518327 4.464826 5.510535 4.194743 5.766061 2.579680 1.472864 3.778312 3.924436 3.964932 0.000000 4.550546 6.496218 5.430223 4.990013 5.513382 3.586878 3.720607 3.471207 2.909610 1.380199 1.334083 1.335950 2.669898 5.106206 5.115855 6.196379 6.907497 2.539792 4.569518 0.000000 6.656393 8.174810 7.626951 6.838571 6.617809 5.758481 5.088137 3.445328 5.072735 3.504981 1.343258 2.667699 1.334985 7.140333 6.884543 8.293423 8.862445 4.778942 6.003116 2.252157 0.000000 5.280990 7.401512 6.392422 5.074716 5.637446 5.468720 3.713323 1.322419 3.936723 3.523547 2.671710 1.333623 1.336606 6.039835 5.850271 7.361430 8.075008 4.284532 4.859299 2.249881 2.250008 0.000000 8.110075 9.321371 9.051371 8.328339 7.719231 6.946354 6.422648 4.677815 6.511630 4.723203 2.424187 4.166160 2.427503 8.495028 8.163135 9.595070 10.073669 6.077130 7.258342 3.624791 1.498496 3.629502 0.000000 5.680534 4.297621 7.078361 5.383960 1.442436 6.510526 2.661353 5.303003 5.545123 5.964867 6.182424 5.192732 5.860129 4.919466 3.665830 6.008066 5.843304 5.907075 2.364267 5.627921 6.252461 5.293515 7.228142 0.000000 4.609985 7.245061 5.767682 3.783163 5.448074 6.095236 3.426822 1.447993 3.933604 4.834851 4.869337 2.659589 3.583258 5.633944 5.556795 7.019274 7.843551 4.937682 4.596713 3.994041 4.628511 2.378661 5.981137 5.194714 0.000000 2.952137 3.623995 2.511581 4.086241 5.675323 3.570885 5.231193 8.282464 4.090267 5.562995 7.757587 6.642965 8.913877 2.199093 3.358796 1.079545 2.177276 4.202194 4.734730 6.614198 8.800955 7.872054 10.117695 7.021577 7.490130 0.000000 2.314567 5.365842 3.404437 2.521470 4.643469 3.164181 2.488827 3.439193 1.028357 2.457409 3.807597 1.838457 4.186936 3.358106 3.692769 4.607306 5.567968 2.052577 3.376140 2.485290 4.430226 3.005983 5.914911 5.097537 2.947791 4.972240 0.000000 4.955307 2.447179 5.026763 5.856750 5.293610 5.069478 5.906664 9.565839 5.885866 6.871344 8.797236 8.007278 10.001114 3.351626 3.537799 2.199502 1.079873 5.760154 4.945258 7.852341 9.804685 9.114231 10.969585 6.728037 8.921593 2.650302 6.599541 0.000000 8.393600 9.073074 9.397820 8.650343 7.432315 7.129521 6.436931 5.198618 6.859221 5.018949 2.826314 4.643825 3.025225 8.550750 8.072178 9.612651 9.945744 6.345198 7.139554 4.028577 2.125899 4.166168 1.094803 6.885070 6.474402 10.215730 6.300206 10.802684 0.000000 8.447584 9.790606 9.250303 8.803684 8.443984 6.968400 7.095850 5.451604 6.790633 4.800706 2.613894 4.653051 3.244611 8.876864 8.664625 9.886134 10.404066 6.201099 7.900830 3.897992 2.137586 4.325231 1.091134 8.080789 6.686766 10.324208 6.312795 11.256539 1.761204 0.000000 8.752671 10.102151 9.732893 8.819218 8.292100 7.848342 6.958910 4.665425 7.184801 5.591811 3.320197 4.663832 2.528321 9.233853 8.878665 10.402227 10.909105 6.903477 7.870217 4.381031 2.138984 3.851092 1.088744 7.658717 6.065850 10.934217 6.486239 11.839059 1.774894 1.793420 0.000000 6.620648 4.603197 7.983420 6.343930 2.022849 7.368573 3.715477 6.288316 6.564386 6.907308 7.056092 6.236573 6.746688 5.683921 4.350714 6.632728 6.265164 6.856221 3.237218 6.599116 7.095252 6.287623 7.945545 1.087193 6.222802 7.684691 6.163591 7.042434 7.488281 8.813024 8.360562 0.000000 5.806414 4.755130 7.204250 5.633548 2.088795 6.224035 2.653455 4.794795 5.348503 5.368018 5.292687 4.593982 5.001155 5.177836 4.007778 6.315203 6.232428 5.550007 2.658365 4.903719 5.303821 4.607536 6.197202 1.091069 4.964509 7.293645 4.834655 7.136076 5.810823 7.057001 6.645184 1.793185 0.000000 5.642754 4.900646 7.073490 5.073398 2.087449 6.900850 2.662404 4.846606 5.588454 6.272770 6.452135 5.135051 5.781626 5.148164 4.032960 6.337894 6.330274 6.178558 2.666757 5.812502 6.392709 5.102901 7.440583 1.090785 4.592233 7.297424 5.020204 7.265568 7.218037 8.342776 7.752859 1.792540 1.780199 0.000000 4.259349 7.493599 5.218667 3.515247 6.060980 5.765741 3.894029 2.095607 3.557786 4.626686 4.926514 2.661359 3.950229 5.570728 5.758616 6.883646 7.858345 4.625560 5.035470 3.941445 4.852526 2.705453 6.249936 6.011037 1.091208 7.205020 2.673113 8.919086 6.862008 6.808476 6.385572 7.070826 5.787120 5.476228 0.000000 5.407090 7.935346 6.545358 4.373990 5.976747 7.136003 4.164558 2.018378 4.930124 5.920965 5.838230 3.716817 4.267944 6.416386 6.284134 7.797988 8.592192 5.996193 5.265889 5.045303 5.443311 3.229522 6.695185 5.580911 1.087308 8.278014 3.976634 9.667596 7.183880 7.459319 6.635086 6.535219 5.455184 4.808524 1.786372 0.000000 3.925974 6.202638 5.222224 3.089354 4.405316 5.567708 2.411811 2.098107 3.438975 4.554118 4.885219 2.644350 3.937180 4.724947 4.535739 6.130999 6.872653 4.480188 3.545135 3.895085 4.829241 2.692946 6.227963 4.266848 1.089616 6.691206 2.507701 7.952044 6.571177 6.954909 6.451849 5.313439 4.152499 3.695039 1.785341 1.792393 0.000000 4.717893 6.180606 5.227301 5.664143 6.052461 2.417297 4.668090 5.466242 3.230524 1.011658 2.402007 3.219068 4.553578 4.943392 5.150342 5.637739 6.273202 2.030369 5.109036 2.025027 3.736394 4.273396 4.707697 6.519286 5.797062 5.918650 3.455748 7.045689 4.912124 4.610462 5.680220 7.383752 5.858603 6.950868 5.607089 6.879136 5.521615 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.5225,1.0801;3.6633,1.605,-1.1866;2.3434,-2.8161,.9935;1.4154,-.9044,2.3692;1.4546,3.0534,-.0496;.8535,-2.2206,-1.7715;.2224,1.3173,.6911;-3.2962,.5744,2.1114;.172,-1.5998,.3393;-1.2869,-1.5111,-1.4948;-3.3713,-.566,-1.7152;-2.2722,-.5305,.3863;-4.387,.5139,.144;2.6513,-.408,.0437;2.399,.9288,-.1993;3.8405,-.8876,-.5606;4.4883,.0945,-1.2572;.0011,-1.8122,-1.0149;1.245,1.7484,.2082;-2.3459,-.8471,-.9095;-4.3732,.1091,-1.128;-3.3061,.1717,.8518;-5.5526,.4569,-1.9846;.3644,3.9416,.2719;-2.1447,.2479,2.9263;4.1676,-1.913,-.4778;-.5571,-1.0436,.8047;5.4066,.0081,-1.8188;-5.2879,1.296,-2.6361;-5.814,-.3848,-2.6279;-6.4007,.7474,-1.3669;.7085,4.9332,-.0114;-.5279,3.665,-.2917;.1455,3.8984,1.3396;-2.0384,-.8341,3.02;-2.3611,.6887,3.8964;-1.2369,.6743,2.5004;-1.397,-1.6984,-2.4829; 0.3022041 0.1378215 0.1265753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1108 RedAO= T EigKep= 2.68D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.04D-07 NBFU= 1106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1226 1223 1224 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99862483686 -1987.14000121587 -0.141376379006 -1987.13519764651 0.004803569354 -1987.14305507536 -0.007857428845 -1987.14326217360 -0.000207098245 -1987.14328738402 -0.000025210419 -1987.14329343621 -0.000006052192 -1987.14329393660 -0.000000500384 -1987.14329400035 -0.000000063748 -1987.14329400963 -0.000000009279 -1987.14329400975 -0.000000000127 -1987.14329400978 -0.000000000025 -1987.14329400981 -0.000000000035 -1987.14329401 13 1.980915738936e+03 -1.015388064677e+04 3.447820381106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412391230 LenY= 1410807408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.87644 0.88058 0.88650 0.88949 0.89056 0.90125 0.90721 0.91127 0.91496 0.92154 0.92712 0.92763 0.93324 0.93856 0.94756 0.95223 0.95680 0.95882 0.96864 0.97401 0.97968 0.98127 0.98381 0.98565 0.99649 0.99863 0.99887 1.00598 1.00955 1.01156 1.01527 1.02301 1.02464 1.03084 1.03248 1.04230 1.04593 1.05125 1.05314 1.06102 1.06234 1.06577 1.07093 1.07374 1.08005 1.08297 1.09061 1.09706 1.09780 1.10396 1.10747 1.11466 1.11683 1.11887 1.12123 1.12326 1.12843 1.13342 1.13566 1.13824 1.14736 1.14950 1.15293 1.15778 1.16410 1.16791 1.17104 1.17684 1.18425 1.18854 1.19350 1.19892 1.20267 1.20619 1.20999 1.21467 1.21991 1.22445 1.23218 1.23460 1.24183 1.24481 1.25067 1.25258 1.25668 1.26211 1.26486 1.26815 1.27180 1.27857 1.28905 1.29060 1.29626 1.29874 1.30689 1.30899 1.31228 1.31589 1.32282 1.32851 1.33033 1.33444 1.34373 1.34681 1.35042 1.35299 1.36472 1.36779 1.37347 1.37645 1.38353 1.38827 1.39302 1.39375 1.40529 1.41264 1.41721 1.42356 1.42718 1.43321 1.44383 1.44533 1.45065 1.45677 1.46163 1.46477 1.46904 1.47437 1.48491 1.49238 1.49637 1.50185 1.50812 1.51741 1.51940 1.53064 1.53733 1.54703 1.55175 1.55697 1.56219 1.57681 1.58000 1.58505 1.58978 1.60378 1.60912 1.61760 1.62731 1.63059 1.63764 1.64267 1.65066 1.65820 1.66091 1.67209 1.68168 1.69108 1.69865 1.70519 1.71487 1.72454 1.73347 1.74313 1.74871 1.76410 1.76644 1.77825 1.78297 1.79803 1.80308 1.81207 1.82034 1.82906 1.83398 1.84454 1.85177 1.86288 1.86905 1.87156 1.88657 1.90648 1.91369 1.92157 1.92457 1.93016 1.93163 1.93709 1.94341 1.94449 1.95328 1.96102 1.96305 1.97361 1.97968 1.98765 1.99324 1.99833 2.00318 2.00545 2.01975 2.02691 2.02731 2.03319 2.04846 2.05164 2.05616 2.05644 2.07151 2.07988 2.08508 2.09042 2.09910 2.10657 2.10902 2.11560 2.12372 2.13103 2.14183 2.15338 2.16417 2.16974 2.17934 2.18312 2.18563 2.19873 2.21238 2.22338 2.23508 2.24864 2.25749 2.26213 2.28259 2.28865 2.29141 2.29945 2.31441 2.31724 2.32652 2.33642 2.35196 2.35847 2.36482 2.37518 2.38530 2.40016 2.40917 2.42728 2.43942 2.44870 2.45622 2.46257 2.47446 2.49460 2.49722 2.51171 2.51808 2.52969 2.55589 2.57287 2.57912 2.58505 2.60373 2.61283 2.62253 2.63688 2.66713 2.67347 2.69878 2.70123 2.71972 2.72453 2.73738 2.74917 2.75852 2.76367 2.76417 2.78006 2.78821 2.79409 2.80913 2.81471 2.81884 2.82932 2.83959 2.84292 2.84832 2.85952 2.86636 2.87787 2.88327 2.89320 2.90220 2.90485 2.91522 2.92138 2.92977 2.93763 2.93918 2.94733 2.95457 2.96389 2.96419 2.97808 2.98856 2.99202 2.99839 3.00138 3.00878 3.01477 3.01702 3.02294 3.03977 3.04838 3.05639 3.06134 3.06654 3.08022 3.09710 3.10957 3.11538 3.12354 3.13175 3.14507 3.16362 3.17320 3.17847 3.18469 3.19469 3.20729 3.21295 3.22051 3.22954 3.23305 3.25001 3.25635 3.26645 3.27307 3.28509 3.28888 3.29465 3.30628 3.31130 3.31619 3.33245 3.33846 3.35581 3.36043 3.36560 3.37490 3.38837 3.39020 3.40666 3.41543 3.42821 3.43438 3.44831 3.45272 3.46675 3.47218 3.47893 3.48731 3.49487 3.50295 3.51849 3.52085 3.52438 3.52893 3.53685 3.54995 3.55947 3.56331 3.56906 3.57377 3.58041 3.58611 3.59144 3.60408 3.61571 3.61696 3.62327 3.62964 3.63383 3.64404 3.64941 3.65593 3.65695 3.66256 3.67607 3.67891 3.69091 3.69810 3.70416 3.71485 3.72058 3.72614 3.73876 3.74260 3.74766 3.76185 3.77207 3.78576 3.80796 3.81763 3.82207 3.83178 3.85066 3.86268 3.87929 3.88355 3.89130 3.89907 3.91418 3.92910 3.93192 3.94179 3.94883 3.96424 3.97425 3.97838 3.99184 3.99905 4.01675 4.02563 4.04033 4.06021 4.07692 4.10139 4.10320 4.12284 4.14470 4.15101 4.16683 4.17550 4.18700 4.18946 4.19566 4.19986 4.20773 4.21372 4.22385 4.23171 4.24814 4.25439 4.26111 4.27096 4.27543 4.27993 4.28278 4.29501 4.30703 4.32506 4.33033 4.33431 4.35075 4.35270 4.36314 4.37232 4.38893 4.39722 4.40089 4.40150 4.41251 4.41650 4.42462 4.43197 4.44159 4.46246 4.46841 4.47631 4.48308 4.49444 4.50198 4.51315 4.52671 4.53262 4.54367 4.56012 4.57015 4.57959 4.58317 4.59448 4.60166 4.61588 4.63267 4.63506 4.65491 4.65680 4.67297 4.68404 4.70937 4.74353 4.74942 4.77277 4.78259 4.78801 4.79450 4.80869 4.82123 4.83538 4.88987 4.90593 4.92444 4.94102 4.96721 4.97769 4.98132 4.99627 5.00478 5.04042 5.04448 5.04934 5.06189 5.07448 5.08398 5.09368 5.09653 5.10469 5.11700 5.12535 5.13732 5.14908 5.16301 5.16741 5.17400 5.18581 5.19324 5.20221 5.21758 5.23239 5.24029 5.25468 5.26888 5.29296 5.31919 5.32844 5.33871 5.35539 5.37474 5.38712 5.40689 5.41937 5.42888 5.44089 5.45151 5.47446 5.48164 5.49905 5.51823 5.52680 5.53676 5.55594 5.57523 5.59473 5.62164 5.62774 5.63215 5.64590 5.66247 5.67475 5.68807 5.69302 5.72506 5.73824 5.74173 5.74869 5.76264 5.77172 5.77910 5.81345 5.81999 5.85564 5.86585 5.88403 5.89759 5.91679 5.92965 5.94296 5.98378 5.99507 6.00199 6.04519 6.06425 6.11863 6.14446 6.15879 6.19904 6.21784 6.25576 6.32868 6.33854 6.36794 6.37239 6.38467 6.46519 6.53083 6.58120 6.63835 6.67708 6.82934 6.97165 6.99560 7.01351 7.01995 7.07574 7.11913 7.13751 7.14260 7.15643 7.18758 7.22565 7.24596 7.25134 7.25937 7.28446 7.29456 7.31408 7.32488 7.34156 7.35535 7.36158 7.36638 7.37362 7.38216 7.38994 7.40676 7.42767 7.43654 7.45901 7.48844 7.49366 7.49557 7.56808 7.58687 7.58918 7.61825 7.65323 7.71329 7.71898 7.81716 7.82717 7.86403 7.89953 7.91643 7.92498 7.93552 7.93988 7.98440 7.99485 8.01405 8.02903 8.05570 8.07695 8.09672 8.15844 8.19126 8.19563 8.22033 8.23943 8.28039 8.35326 8.43871 8.46466 8.51306 8.53126 8.71958 9.21087 10.31063 10.34086 10.36709 10.41006 10.44134 10.48449 10.50225 10.54253 10.57280 10.63771 10.66315 10.68360 10.71272 10.72322 10.75190 10.90015 10.98005 11.05481 11.17176 11.21059 11.27549 11.30980 11.45923 11.51828 11.78900 14.35123 14.37329 14.38752 14.39364 14.39520 14.40770 14.41403 14.42668 14.44828 14.45093 14.46588 14.48436 14.49045 14.50106 14.50284 14.51402 14.53722 14.53838 14.66448 14.69820 14.70365 14.78007 14.81881 14.88164 14.92963 15.02738 15.08001 15.09543 15.10433 15.22076 17.42790 17.86963 17.93025 17.97009 18.00132 18.29005 23.98523 24.28647 24.29570 24.40393 24.73932 25.02370 25.10770 25.16298 25.18193 25.24328 25.38015 25.52694 35.97586 36.12626 36.29288 36.29884 36.42754 50.08803 50.19297 50.22182 50.28312 50.48051 50.49788 189.62656 190.24574 1-A. Mulliken charges: 1 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.143573 -0.177891 -0.566234 -0.560150 -0.529384 -0.730224 -0.585105 -0.628635 -0.617058 -0.984410 -0.958557 -0.921990 -1.001955 -0.066135 0.386007 0.167616 -0.486843 1.336467 0.470983 1.364941 0.634840 1.231264 -0.247758 -0.037958 -0.189134 0.181684 0.409054 0.166118 0.161459 0.155486 0.156521 0.148911 0.170719 0.167031 0.180743 0.150583 0.254707 0.250718 -0.00000 -0.0755 4.8975 -2.4045 5.4565 -146.6660 -157.2844 -158.7177 10.1750 -2.9987 0.2306 7.5567 -3.0617 -4.4950 10.1750 -2.9987 0.2306 93.3728 86.5040 24.4903 -24.3425 -10.8795 -79.1021 -23.7741 17.1448 5.4656 12.8584 -7240.0361 -2433.9448 -1795.8859 19.5751 31.7265 65.3457 27.4312 -76.7440 20.3351 -1789.7997 -1541.0220 -750.4862 -42.4097 0.6649 25.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ09 ALCAMI 2024-09-09T00:00:00.000 0 Single Point thifensulfuron-methyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.143294 RMSD=2.905e-09 Dipole=0.098961,2.1221564,-0.3084203 Quadrupole=5.1040799,-2.2926151,-2.8114648,-7.7473305,2.467683,-0.6833867 PG=C01 [X(C12H13N5O6S2)] 0 -1.7165050894 -1.7995271181 -0.0432119338 0 -3.5663686439 2.1223612749 0.0469405897 0 -2.4061962216 -2.7963489446 0.7552938041 0 -1.4397549766 -2.0271033996 -1.4543246535 0 -1.3304771149 2.6038812533 -1.6961078536 0 -0.8638620293 -0.7901879788 2.7088675537 0 -0.1599751439 0.7149594573 -1.3183256054 0 3.3165343116 -0.8116911981 -2.0485336499 0 -0.1915013722 -1.4928134847 0.6208399071 0 1.2928857816 -0.4295343363 2.0927204046 0 3.4070513882 0.4080587927 1.7531712969 0 2.2825409954 -0.7153511398 -0.007289 0 4.4302804989 0.2155508757 -0.3846981616 0 -2.6303718416 -0.2645661463 0.1759902516 0 -2.3354103306 0.9668690765 -0.3775547763 0 -3.8253935085 -0.2807246171 0.9381859809 0 -4.4347302623 0.9431132828 0.9538386805 0 -0.0094844289 -0.9081037068 1.8590749546 0 -1.1630302699 1.3756636001 -1.1698561623 0 2.3634833174 -0.2465475222 1.2410838988 0 4.4209029832 0.6010068977 0.8933940381 0 3.3306798858 -0.4323050994 -0.7817828752 0 5.6209680384 1.3343181272 1.410683733 0 -0.2187156371 3.1198897642 -2.4565970178 0 2.1454546508 -1.5048518193 -2.5432916202 0 -4.183725792 -1.1625536635 1.4474929394 0 0.5477192389 -1.3203366366 -0.0729340482 0 -5.3478920131 1.21833986 1.4603075393 0 5.389671467 2.4026378046 1.4722369199 0 5.8655644547 0.9956479767 2.4186759071 0 6.4693438483 1.1978740089 0.7420987075 0 -0.529513603 4.1084519195 -2.7854389757 0 0.6722425082 3.1820505447 -1.8298897323 0 -0.0149243516 2.4739708839 -3.3116230132 0 2.005920245 -2.4464240946 -2.0097128536 0 2.3622736391 -1.6964681745 -3.5913903994 0 1.2562560116 -0.8838734794 -2.4385290534 0 1.4100912376 -0.0291799286 3.0143657589