Gaussian 16 GINC-BELVIS8 APULGAR Optimization Dicloromezotiaz CONF15 water EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 115 115 720 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C19H12Cl3N3O2S)] C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 440.64619999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5406,-.5938,3.6391;5.9632,-.0132,-1.1171;-3.4867,-3.0107,2.5196;-3.2477,-.8045,.5572;.1658,2.0606,.9012;1.0831,-1.295,-2.2334;-1.2949,1.5677,-.752;-.7505,.0684,-2.4566;-2.5849,-.5779,3.0159;-1.5498,1.0661,-1.9936;.8316,.4389,-.661;-2.4113,1.8596,.1664;-2.5664,1.5707,-2.8301;-.0482,1.3972,-.1092;.482,-.3431,-1.7576;-1.0042,-.5605,-3.6292;2.1322,.1904,-.0119;-2.8166,.9033,-4.0111;-2.619,.7128,1.0965;-2.0591,-.1961,-4.4032;-3.3167,2.8395,-2.5515;3.3028,.2055,-.7699;2.216,-.0639,1.3566;-2.3284,.624,2.4184;3.4523,-.2869,1.9369;4.5206,-.0334,-.159;4.6252,-.2791,1.2001;-3.056,-1.4046,2.1549;-3.3165,2.0491,-.3963;-2.2018,2.7628,.7326;-.3144,-1.3409,-3.9035;-3.5951,1.2763,-4.6641;-2.2526,-.718,-5.3277;-3.5477,3.3234,-3.4991;-2.7411,3.5456,-1.9562;-4.2682,2.6626,-2.0485;3.2628,.4169,-1.8297;1.3223,-.1045,1.963;-1.9212,1.4325,3.0073;5.5838,-.4578,1.6668; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524740/Gau-1850539.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524740/" chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Dicloromezotiaz CONF15 water 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7319 1.7319 1.7023 1.7287 1.7174 1.2275 1.2222 1.3632 1.4748 1.413 1.3597 1.4754 1.3545 1.3665 1.2832 1.4098 1.4131 1.3915 1.4746 1.4911 1.0826 1.0863 1.3794 1.5002 1.3582 1.0771 1.3946 1.3945 1.3915 1.0824 1.3564 1.0792 1.0888 1.0883 1.0908 1.3833 1.0814 1.3838 1.0808 1.0799 1.3852 1.385 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.6206 119.8964 122.3415 114.1134 122.3006 121.6916 115.9204 110.0135 118.0494 122.9278 118.9756 122.1682 119.4384 118.2815 109.9752 110.1167 110.0633 110.0222 109.9476 106.6634 117.7521 123.5847 118.5172 117.5815 125.41 116.9701 116.3321 128.3816 115.2484 120.9477 115.9107 123.1342 119.9533 121.0448 119.0018 121.6487 118.7043 119.5924 122.0819 108.9348 128.9333 118.3093 119.8534 121.7249 108.6846 112.6929 112.6265 107.4574 106.765 108.3234 119.81 120.2412 119.9431 119.647 120.5134 119.8314 116.324 119.3941 124.2811 119.0943 118.7289 122.1762 119.1431 118.8184 122.0367 117.3241 121.3502 121.3257 120.0512 123.8451 116.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 177.5738 -0.0685 -179.7342 0.4283 -137.9317 44.5964 19.2627 -158.2092 96.2584 -25.1479 -142.4628 -62.7158 175.8778 58.5629 168.373 -13.7576 -33.2287 144.6407 -9.1797 168.3948 174.3596 -8.066 176.516 -5.5347 -6.8322 171.1171 1.3298 -179.6302 -175.3442 3.6958 0.592 -179.7117 179.5249 -0.6445 -173.9462 10.5204 8.6042 -166.9292 175.4222 -2.2607 -0.6638 -178.3467 -171.2354 11.1094 4.894 -172.7612 -129.7087 50.4024 54.0533 -125.8356 -69.8622 107.2704 51.6006 -131.2668 168.7897 -14.0776 -2.8163 179.8846 172.9494 -4.3498 145.6057 26.6145 -96.3054 -29.8956 -148.8868 88.1933 4.6073 -179.1802 -174.3615 1.851 -179.7312 1.1319 0.16 -178.9769 -179.697 1.3469 0.4131 -178.5431 -3.7446 -179.8825 173.5311 -2.6068 -0.2769 -179.9567 -177.7086 2.6116 179.8985 -0.5984 -0.962 178.5411 179.7081 -0.5851 -1.3285 178.3782 179.87 -0.114 0.1622 -179.8218 179.9392 -0.0767 0.4345 -179.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 748 A 720 A 1169 748 3210.2424815179 40 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= 720 RedAO= T EigKep= 1.25D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 8.37D-07 NBFU= 715 Berny optimization. local minimum Step number 113 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00251 0.00358 0.00400 0.00506 0.00801 0.01103 0.01193 0.01314 0.01473 0.01612 0.01699 0.01933 0.01995 0.02096 0.02210 0.02252 0.02274 0.02278 0.02286 0.02299 0.02328 0.02339 0.02386 0.02396 0.02444 0.02500 0.02665 0.02861 0.03089 0.03775 0.03960 0.04697 0.05269 0.06552 0.07004 0.07288 0.10200 0.12480 0.12507 0.12963 0.13671 0.14729 0.15927 0.15952 0.15963 0.15996 0.16011 0.16216 0.16401 0.17276 0.18046 0.18904 0.20795 0.21364 0.22056 0.22458 0.22917 0.23275 0.23535 0.23890 0.24174 0.24308 0.24639 0.24989 0.25155 0.25839 0.26617 0.26907 0.27974 0.28719 0.29112 0.30853 0.31247 0.32153 0.32297 0.32923 0.33472 0.34038 0.34603 0.34857 0.35300 0.35581 0.35705 0.35822 0.35847 0.35888 0.36033 0.36151 0.36395 0.36535 0.36983 0.37922 0.41763 0.43128 0.43492 0.43954 0.44576 0.45972 0.46319 0.47204 0.47343 0.47924 0.48189 0.49731 0.50334 0.50445 0.51677 0.53119 0.58450 0.64493 0.73906 0.78471 0.88472 -6.94160797e-06 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 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33629 3.33656 3.27361 3.31304 3.29437 2.34424 2.33289 2.59820 2.82565 2.69976 2.59727 2.82095 2.57907 2.60948 2.44012 2.67922 2.68077 2.63967 2.80275 2.83074 2.04343 2.05273 2.61983 2.84906 2.57892 2.03708 2.64553 2.64810 2.64077 2.04801 2.57287 2.04287 2.06166 2.06046 2.06716 2.62451 2.04401 2.62229 2.04394 2.04139 2.62951 2.62811 2.04307 1.53781 2.09862 2.13175 1.97197 2.13760 2.12159 2.02334 1.92013 2.05747 2.14874 2.07592 2.13071 2.08023 2.06908 1.91932 1.91641 1.89751 1.93123 1.91174 1.88703 2.05754 2.15132 2.07172 2.04505 2.18587 2.05081 2.03024 2.23777 2.01484 2.11078 2.00723 2.16511 2.10542 2.09398 2.08362 2.12453 2.06956 2.08800 2.13723 1.90454 2.23907 2.06854 2.08939 2.12371 1.89716 1.95767 1.95507 1.88722 1.87023 1.89333 2.08341 2.09845 2.10132 2.08318 2.09804 2.10195 2.03405 2.08360 2.16552 2.07645 2.06979 2.13692 2.07771 2.06886 2.13661 2.04260 2.12024 2.12034 2.10210 2.15289 2.02818 3.07450 0.00095 -3.13930 0.00648 -2.39122 0.80030 0.29959 -2.79208 1.65924 -0.46975 -2.53098 -1.07005 3.08414 1.02291 2.92141 -0.27519 -0.64137 2.44522 -0.09718 2.99662 3.08493 -0.10445 3.04922 -0.11783 -0.13077 2.98537 0.00658 3.13690 -3.09700 0.03332 0.01265 -3.12285 3.13421 -0.01171 -3.06994 0.15035 0.12208 -2.94081 3.12142 0.03974 0.06657 -3.01510 -3.02893 0.14170 0.02645 -3.08610 -2.27800 0.88338 0.94727 -2.17455 -1.26518 1.79447 0.85498 -2.36855 2.93370 -0.28983 -0.04762 -3.13868 3.01895 -0.07211 2.57561 0.48972 -1.64433 -0.48668 -2.57257 1.57656 0.06998 -3.13041 -3.05928 0.02352 -3.12310 0.01840 -0.00117 3.14033 3.12763 -0.00877 0.00557 -3.13083 -0.04799 -3.12958 3.04255 -0.03904 -0.00782 3.12736 -3.07625 0.05893 -3.14104 -0.00376 0.00064 3.13793 -3.13912 -0.00538 -0.00273 3.13101 3.13438 -0.00584 0.00061 -3.13961 3.14133 -0.00164 0.00403 -3.13894 -0.00001 0.00001 0.00004 0.00005 -0.00006 -0.00003 -0.00004 -0.00020 -0.00015 -0.00014 -0.00015 -0.00011 -0.00015 0.00005 -0.00007 -0.00011 -0.00027 -0.00013 -0.00012 -0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33629 3.33656 3.27361 3.31305 3.29437 2.34424 2.33289 2.59821 2.82566 2.69976 2.59727 2.82095 2.57907 2.60948 2.44012 2.67922 2.68077 2.63967 2.80275 2.83074 2.04343 2.05273 2.61983 2.84906 2.57892 2.03708 2.64554 2.64810 2.64077 2.04801 2.57287 2.04287 2.06166 2.06046 2.06716 2.62451 2.04402 2.62229 2.04394 2.04139 2.62952 2.62811 2.04307 1.53780 2.09861 2.13174 1.97197 2.13760 2.12159 2.02334 1.92013 2.05747 2.14874 2.07592 2.13071 2.08023 2.06907 1.91934 1.91641 1.89749 1.93123 1.91173 1.88703 2.05754 2.15132 2.07172 2.04505 2.18586 2.05081 2.03024 2.23777 2.01484 2.11078 2.00723 2.16511 2.10542 2.09398 2.08362 2.12453 2.06956 2.08800 2.13723 1.90454 2.23907 2.06854 2.08939 2.12371 1.89716 1.95767 1.95507 1.88722 1.87023 1.89333 2.08341 2.09845 2.10132 2.08318 2.09804 2.10195 2.03405 2.08360 2.16552 2.07645 2.06979 2.13692 2.07771 2.06886 2.13661 2.04261 2.12024 2.12033 2.10210 2.15289 2.02818 3.07449 0.00095 -3.13930 0.00648 -2.39120 0.80033 0.29957 -2.79208 1.65917 -0.46984 -2.53106 -1.07009 3.08409 1.02287 2.92143 -0.27517 -0.64138 2.44521 -0.09719 2.99661 3.08493 -0.10446 3.04922 -0.11782 -0.13077 2.98538 0.00659 3.13690 -3.09699 0.03332 0.01265 -3.12285 3.13421 -0.01171 -3.06994 0.15034 0.12209 -2.94082 3.12140 0.03972 0.06656 -3.01512 -3.02892 0.14171 0.02646 -3.08610 -2.27800 0.88338 0.94727 -2.17454 -1.26527 1.79438 0.85491 -2.36863 2.93363 -0.28991 -0.04762 -3.13869 3.01897 -0.07210 2.57562 0.48972 -1.64433 -0.48669 -2.57258 1.57655 0.06998 -3.13040 -3.05928 0.02352 -3.12309 0.01841 -0.00117 3.14033 3.12763 -0.00878 0.00558 -3.13083 -0.04799 -3.12958 3.04255 -0.03904 -0.00782 3.12736 -3.07625 0.05894 -3.14104 -0.00376 0.00065 3.13793 -3.13912 -0.00538 -0.00272 3.13102 3.13438 -0.00584 0.00061 -3.13961 3.14133 -0.00164 0.00402 -3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000073 0.000553 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.371608e-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 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7655 1.7656 1.7323 1.7532 1.7433 1.2405 1.2345 1.3749 1.4953 1.4287 1.3744 1.4928 1.3648 1.3809 1.2913 1.4178 1.4186 1.3969 1.4832 1.498 1.0813 1.0863 1.3864 1.5077 1.3647 1.078 1.4 1.4013 1.3974 1.0838 1.3615 1.081 1.091 1.0904 1.0939 1.3888 1.0816 1.3877 1.0816 1.0803 1.3915 1.3907 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.1098 120.2421 122.14 112.9856 122.4757 121.5579 115.9288 110.0151 117.8842 123.1139 118.9415 122.0805 119.1885 118.5493 109.969 109.8022 108.7193 110.6514 109.5344 108.119 117.8882 123.2614 118.7009 117.1726 125.241 117.5026 116.324 128.2148 115.442 120.9389 115.0058 124.0519 120.6317 119.976 119.3826 121.7268 118.5771 119.6333 122.454 109.122 128.2892 118.5183 119.7134 121.6794 108.6993 112.1663 112.0174 108.1297 107.1561 108.4798 119.3707 120.2324 120.3969 119.3576 120.209 120.4327 116.5423 119.3813 124.0754 118.9719 118.59 122.4367 119.0438 118.5371 122.4187 117.0326 121.4811 121.4863 120.4414 123.3518 116.2063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 176.1556 0.0544 -179.8685 0.3713 -137.007 45.8537 17.1651 -159.9742 95.0675 -26.9148 -145.0147 -61.3094 176.7083 58.6085 167.3842 -15.7673 -36.7477 140.1009 -5.5682 171.6938 176.7535 -5.9845 174.7073 -6.751 -7.4924 171.0493 0.3772 179.7313 -177.445 1.909 0.7249 -178.926 179.5767 -0.6708 -175.8946 8.6145 6.9949 -168.496 178.844 2.2771 3.8142 -172.7527 -173.5446 8.1189 1.5157 -176.8208 -130.5195 50.6139 54.2743 -124.5923 -72.4897 102.8155 48.9866 -135.7082 168.0886 -16.6062 -2.7286 -179.8332 172.9733 -4.1313 147.5717 28.0587 -94.2133 -27.8846 -147.3976 90.3304 4.0096 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0513945563 PCM SMD-Coulomb. 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1.772451 0.000000 5.615601 2.859270 8.556845 7.047009 4.451664 2.801899 4.922833 4.179981 7.423208 5.002658 2.721871 6.261532 6.223760 3.893343 2.922999 4.843558 2.157480 6.673387 6.546535 6.096124 7.285638 1.081646 3.402143 6.849686 3.850126 2.149190 3.410394 7.528041 7.040232 6.531893 4.548134 7.688403 6.774872 7.889610 7.015288 8.038737 0.000000 2.856997 5.615843 5.320285 4.602723 2.683462 4.388146 4.047999 4.846772 3.627933 4.961556 2.709295 4.415760 6.324909 2.868992 3.808374 6.053316 2.158425 7.277705 3.849336 7.171203 7.031283 3.401719 1.081608 3.351337 2.148477 3.850216 3.410514 4.206256 5.456600 4.530336 6.205020 8.301344 8.112869 8.032001 6.667228 7.259544 4.301719 0.000000 5.387402 8.708266 4.778254 3.600762 2.922204 6.489608 3.769546 5.690556 2.130142 4.996813 4.508290 2.909166 5.891832 3.516749 5.489259 6.959813 4.913830 7.123772 2.160729 7.597746 5.942928 6.275362 4.307330 1.080258 5.309358 6.974510 6.596931 3.190236 3.759421 2.638508 7.558036 7.902563 8.633429 7.013904 5.491353 5.752980 6.930776 3.317388 0.000000 2.870515 2.868746 8.945008 8.698196 6.035791 6.033755 7.597146 7.624572 7.760248 8.221677 5.385578 8.401352 9.620943 6.207843 6.169823 8.515971 3.902552 10.327453 8.098469 9.843485 10.509833 3.417033 3.416629 7.635066 2.162482 2.161863 1.081147 8.265376 9.431034 8.412575 8.202423 11.396405 10.589115 11.342797 10.078054 11.010176 4.303879 4.303792 7.427022 0.000000 C19H12Cl3N3O2S 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.072,2.8754,.5282;-5.6188,-2.2272,-.5104;2.2263,4.1538,-2.0629;2.8935,1.6186,-.5703;-.2109,.0119,2.3391;-.6094,-1.9824,-1.9161;1.5949,-.9157,1.3012;1.3505,-2.1572,-.6852;1.4456,3.5249,.4116;2.119,-1.8133,.4012;-.5939,-1.0017,.2395;2.447,.182,1.8532;3.38,-2.4376,.5749;.1987,-.617,1.3514;-.0576,-1.6902,-.8511;1.8216,-2.99,-1.6584;-2.0112,-.569,.1773;3.8425,-3.2589,-.4418;2.2534,1.4323,1.0512;3.0772,-3.5192,-1.5817;4.1882,-2.3301,1.843;-3.0276,-1.4926,-.0942;-2.3405,.7796,.3678;1.522,2.5351,1.3714;-3.669,1.173,.2903;-4.3436,-1.055,-.1683;-4.6985,.2762,.0223;2.1036,3.171,-.6416;3.4853,-.1202,1.8437;2.1574,.3633,2.8843;1.1292,-3.1924,-2.4595;4.8039,-3.744,-.3195;3.4341,-4.1685,-2.369;4.7456,-3.2576,1.9823;3.559,-2.1774,2.7202;4.9197,-1.5181,1.7954;-2.7888,-2.5367,-.2448;-1.5648,1.5062,.5684;1.0073,2.668,2.3119;-5.7284,.5999,-.0364; 0.1647998 0.1044591 0.0760370 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= 731 731 731 731 731 MxSgAt= 40 MxSgA2= 40. 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= 720 RedAO= T EigKep= 1.41D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.79D-07 NBFU= 715 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= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 5.97082641e+00 -4.16491962e+00 4.32073491e-01 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 17 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000713087 -0.002868319 0.014867916 0.012617770 0.000181372 -0.008159764 -0.003824283 -0.015160454 0.004469337 -0.005366302 -0.004659036 -0.014967388 0.003380302 0.010984574 0.016611206 0.010723750 -0.015256503 -0.006606644 -0.000475370 0.004209195 -0.000736095 0.002217344 -0.003667235 -0.000602367 0.003198123 0.000010331 0.013472390 -0.005422017 0.004085814 -0.001849756 0.002141062 -0.000560096 0.001286415 -0.007717344 0.006048191 0.002996423 -0.002467198 0.001688051 -0.000165086 0.001865022 -0.007219828 -0.009314758 -0.003310913 0.009140971 0.006037766 0.001370281 -0.006053676 -0.006681679 0.000348244 0.000179150 0.000134750 -0.003921190 0.000646120 -0.003942491 0.000743732 0.006626533 -0.000513679 -0.002439987 -0.001313039 -0.004147934 -0.001213238 0.004332955 -0.000027836 -0.000355320 0.001687079 -0.005185979 -0.004701859 -0.001200433 0.002755280 0.003470804 0.009795080 0.003147957 -0.000702800 0.001369827 -0.007414349 -0.006508441 0.000131186 0.003758811 0.004815069 -0.000933271 0.002398064 -0.000747943 -0.001711732 -0.001448140 0.000708926 -0.000828126 -0.000073962 0.001795840 -0.000264719 0.000659623 0.001135306 0.000026641 0.001313436 -0.000716800 0.000464316 -0.000516544 -0.000149845 -0.000624153 -0.001095125 -0.000404795 0.000346818 -0.001827551 0.001188859 0.000286550 0.001253710 -0.001573209 -0.000928394 0.001157795 -0.000436406 -0.000505036 -0.000547815 -0.000859797 0.000914971 -0.000215500 0.000629708 0.000619853 -0.000387906 0.000251829 -0.000021527 0.000107469 0.016611206 0.005020306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2825.18202388574 -2825.18202464487 -0.000000759127 -2825.18202464191 0.000000002963 -2825.18202465638 -0.000000014474 -2825.18202465720 -0.000000000824 -2825.18202465696 0.000000000243 -2825.18202465730 -0.000000000338 -2825.18202465706 0.000000000236 -2825.18202465677 0.000000000289 -2825.18202466 9 2.817003517626e+03 -1.307011319456e+04 4.224915131877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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) PT1559722S Fri Nov 3 06:20:49 2023 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.368958 0.377351 0.558738 0.124924 -0.460271 -0.436318 0.336055 0.343733 0.022357 -0.438488 1.090025 -0.904807 0.265204 -0.454765 -0.676171 0.368079 0.378771 -0.159985 0.640183 -0.433487 -0.811594 -0.411693 -0.892794 -0.569742 0.215494 0.624459 -0.882118 -0.644685 0.238611 0.251860 0.214137 0.190015 0.190433 0.187509 0.193709 0.217398 0.179297 0.207660 0.190558 0.201397 -0.00000 -101.58438 -101.56231 -101.56210 -88.90743 -19.11150 -19.10445 -14.42477 -14.38321 -14.34151 -10.30422 -10.30374 -10.29912 -10.29249 -10.24958 -10.24937 -10.24303 -10.23604 -10.22745 -10.22160 -10.21982 -10.21216 -10.20839 -10.20079 -10.19815 -10.19133 -10.19096 -10.18641 -10.17509 -9.49874 -9.47689 -9.47668 -7.99351 -7.26364 -7.25344 -7.25303 -7.24139 -7.24119 -7.23179 -7.23159 -7.23142 -7.23121 -5.95639 -5.95275 -5.94928 -1.07797 -1.05589 -1.02101 -1.00200 -0.96037 -0.91431 -0.88564 -0.87905 -0.86262 -0.84565 -0.83759 -0.80721 -0.79993 -0.76895 -0.75305 -0.74252 -0.73541 -0.70591 -0.68780 -0.66161 -0.64076 -0.62218 -0.61336 -0.59819 -0.58512 -0.57246 -0.56002 -0.54163 -0.52741 -0.51982 -0.51386 -0.49918 -0.49263 -0.48003 -0.47355 -0.46794 -0.46178 -0.45857 -0.45723 -0.44700 -0.44363 -0.44246 -0.44000 -0.43674 -0.42098 -0.41795 -0.41435 -0.40611 -0.39452 -0.39328 -0.38324 -0.38106 -0.37981 -0.37509 -0.37068 -0.35984 -0.34552 -0.33698 -0.33134 -0.33002 -0.32295 -0.31708 -0.31091 -0.30624 -0.30388 -0.28426 -0.27619 -0.26387 -0.25645 -0.25305 -0.22821 -0.08683 -0.05813 -0.04360 -0.03571 -0.03070 -0.02381 -0.01897 -0.00836 -0.00557 0.00228 0.01005 0.01368 0.01572 0.01743 0.02099 0.02729 0.03152 0.03600 0.03626 0.03825 0.04624 0.04733 0.05348 0.05373 0.06000 0.06045 0.06400 0.06690 0.06900 0.07379 0.07485 0.07837 0.08262 0.08460 0.08791 0.09264 0.09366 0.09763 0.10035 0.10141 0.10256 0.10578 0.10686 0.11304 0.11635 0.11658 0.11777 0.12514 0.12539 0.12643 0.13059 0.13241 0.13607 0.13785 0.14220 0.14337 0.14470 0.15169 0.15212 0.15503 0.15688 0.15838 0.15999 0.16579 0.16707 0.16744 0.17123 0.17355 0.17607 0.17814 0.18171 0.18367 0.18769 0.18924 0.19025 0.19261 0.19550 0.19693 0.19908 0.20201 0.20361 0.20613 0.20745 0.21192 0.21346 0.21838 0.21903 0.22334 0.22449 0.22742 0.22927 0.23105 0.23447 0.23852 0.24034 0.24114 0.24311 0.24529 0.24634 0.25039 0.25519 0.25525 0.26009 0.26244 0.26433 0.26552 0.26757 0.26835 0.27255 0.27760 0.27934 0.28314 0.28484 0.28956 0.29180 0.29565 0.29937 0.30118 0.30434 0.30526 0.31020 0.31126 0.31444 0.31891 0.32219 0.32535 0.32667 0.33058 0.33302 0.33470 0.34010 0.34333 0.34783 0.35234 0.35421 0.35743 0.36719 0.36811 0.37234 0.37624 0.38072 0.38816 0.38974 0.39372 0.39757 0.39900 0.40299 0.40853 0.41202 0.41770 0.42092 0.42351 0.43054 0.43211 0.44472 0.45001 0.45717 0.46096 0.46459 0.46986 0.47314 0.47743 0.48260 0.48548 0.48847 0.49453 0.50323 0.50728 0.51291 0.51801 0.52088 0.52893 0.53953 0.54422 0.55090 0.55686 0.55917 0.56753 0.57183 0.57536 0.57959 0.58214 0.58931 0.59468 0.59602 0.59907 0.61126 0.61719 0.62070 0.62538 0.63487 0.64066 0.64458 0.65087 0.65774 0.66024 0.66546 0.66806 0.67289 0.67539 0.67675 0.67884 0.68529 0.69289 0.69641 0.70107 0.70380 0.70701 0.71491 0.71794 0.72087 0.72357 0.72898 0.73454 0.73671 0.74882 0.74978 0.75798 0.76313 0.76963 0.77477 0.77723 0.78152 0.79564 0.80025 0.80401 0.81135 0.81773 0.81951 0.82868 0.83746 0.84111 0.84460 0.84559 0.85102 0.85312 0.85849 0.86027 0.86405 0.86660 0.86990 0.87377 0.87695 0.88126 0.88508 0.88637 0.89064 0.89481 0.90425 0.91087 0.91493 0.91860 0.92527 0.93503 0.93749 0.94091 0.94572 0.94746 0.95403 0.95475 0.95994 0.96254 0.96473 0.97453 0.98033 0.98309 0.98713 1.00075 1.00416 1.00692 1.01582 1.02314 1.02984 1.03763 1.04389 1.05002 1.05827 1.05905 1.07263 1.07396 1.08272 1.09039 1.09478 1.10228 1.11248 1.11869 1.14013 1.14381 1.15483 1.16217 1.17220 1.17681 1.18662 1.19983 1.20957 1.21085 1.22347 1.22773 1.23004 1.23835 1.24687 1.25316 1.26379 1.27026 1.28061 1.29666 1.30614 1.31183 1.31747 1.32034 1.33830 1.34675 1.35064 1.35743 1.37659 1.38221 1.38958 1.39649 1.42072 1.44094 1.45022 1.46714 1.46998 1.48064 1.48805 1.49374 1.50838 1.51480 1.51950 1.52727 1.54189 1.55132 1.56011 1.56506 1.56941 1.57420 1.58252 1.59127 1.60103 1.60604 1.61089 1.61885 1.62396 1.62603 1.64240 1.65179 1.65799 1.66819 1.67041 1.68643 1.69205 1.69952 1.70322 1.72098 1.72506 1.73312 1.74396 1.74619 1.75544 1.76530 1.77092 1.78427 1.80888 1.81801 1.82467 1.83900 1.84556 1.84695 1.85362 1.86119 1.86655 1.87827 1.89757 1.90195 1.91021 1.91675 1.92207 1.92433 1.92951 1.93822 1.94852 1.95174 1.96207 1.96512 1.97907 1.98698 1.98961 1.99940 2.00814 2.01886 2.02541 2.03868 2.04871 2.05423 2.06187 2.07870 2.08528 2.09440 2.12109 2.13253 2.13679 2.14459 2.15575 2.16801 2.18471 2.19173 2.22015 2.23535 2.24891 2.25358 2.26370 2.26682 2.27978 2.28790 2.29457 2.30308 2.31507 2.31738 2.32886 2.35379 2.35978 2.37907 2.39050 2.40012 2.41851 2.43435 2.44021 2.44813 2.44945 2.46223 2.47910 2.48765 2.49467 2.50671 2.52010 2.53285 2.54671 2.54860 2.56187 2.57574 2.58182 2.59368 2.60756 2.61631 2.62757 2.64775 2.67036 2.67576 2.69352 2.69971 2.72029 2.72339 2.72906 2.73955 2.74749 2.75371 2.75478 2.75951 2.76026 2.77061 2.77355 2.78796 2.79017 2.79384 2.80075 2.80272 2.82350 2.83114 2.84129 2.85518 2.85734 2.86572 2.87198 2.88246 2.90100 2.91218 2.91885 2.92700 2.93954 2.94098 2.95052 2.96996 2.97411 2.98006 2.99166 3.00334 3.01778 3.05964 3.07446 3.09131 3.10444 3.10701 3.15351 3.16850 3.17777 3.21085 3.22640 3.23407 3.24166 3.26760 3.28129 3.29842 3.30012 3.34436 3.35371 3.35409 3.36807 3.38947 3.40704 3.42597 3.43634 3.49757 3.52521 3.54455 3.55310 3.58693 3.60143 3.64139 3.66020 3.67066 3.70229 3.71619 3.73499 3.75451 3.80372 3.81808 3.82609 3.84722 3.89020 3.90604 3.93650 3.95695 4.01000 4.03714 4.05802 4.11494 4.12537 4.14355 4.25242 4.27177 4.28589 4.38378 4.41603 4.43255 4.83636 4.83796 4.88931 4.93150 5.10206 5.10772 5.16101 5.25155 5.27905 5.31847 5.78796 5.83291 8.01840 9.76649 9.76818 9.79267 17.31801 17.46381 17.50680 23.53000 23.66450 23.68685 23.72032 23.79509 23.87120 23.87457 23.90729 23.91336 23.93749 23.96354 23.98743 24.03663 24.06477 24.08276 24.08689 24.12199 24.15271 24.16198 25.82150 25.83055 25.85929 25.95634 26.10352 26.18554 26.56229 26.60985 26.61882 35.54014 35.58403 35.61968 50.04739 50.06245 189.19942 215.75745 215.75940 215.78796 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.387210 0.383751 0.586054 0.147448 -0.467387 -0.438460 0.358794 0.314895 0.056691 -0.422519 1.205355 -0.898814 0.294432 -0.499317 -0.773183 0.407048 0.193811 -0.211219 0.746982 -0.477695 -0.789559 -0.413495 -1.038457 -0.745023 0.346401 0.740113 -0.813719 -0.677365 0.240830 0.252164 0.215505 0.192135 0.192497 0.187617 0.194939 0.216550 0.183285 0.217394 0.199741 0.204569 -0.00000 6.54125694e+00 -3.48655288e+00 2.63928713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.6262 -8.8619 0.6708 18.8525 -160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317 20.0550 -5.0649 -14.9901 -34.0990 4.7168 -0.0317 224.7845 -149.8146 -15.2732 105.9399 -93.8755 24.0936 62.8193 1.1482 -23.4045 22.5564 -10119.4791 -6180.1121 -1787.3175 -604.7045 91.4858 -381.9774 54.1348 9.1195 -3.6987 -2552.0951 -2002.8448 -1208.9560 -14.2355 -99.3202 -74.7073 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2825.1820247 2.926E-9 8.235E-5 1.7584396,-8.6379971,6.8795576,-11.6898306,24.2834703,-6.8196977 C01 [X(C19H12Cl3N3O2S1)] -5.4867289 1.8129601 -4.6500251 -0.000003839 0.000012953 -0.000012587 0.000014320 -0.000019563 -0.000008060 -0.000025968 -0.000034640 0.000007723 0.000027107 -0.000049262 0.000092703 0.000061101 0.000003766 -0.000050491 -0.000035766 0.000042167 -0.000027488 0.000101357 -0.000322812 -0.000241775 -0.000089832 0.000045947 0.000066722 -0.000067093 -0.000034107 -0.000071166 -0.000051503 0.000082147 0.000012846 -0.000076715 0.000110901 -0.000081792 -0.000068857 0.000048396 -0.000112652 0.000064417 -0.000080727 0.000039074 -0.000094236 -0.000201787 0.000168756 -0.000066341 -0.000010599 0.000074964 -0.000112396 0.000103883 0.000055771 0.000027350 0.000017876 -0.000069536 0.000052189 0.000002479 0.000110407 0.000131307 0.000036730 -0.000001032 0.000124037 0.000009199 0.000069738 -0.000070015 -0.000089839 -0.000040216 0.000072483 -0.000049890 0.000046039 0.000130856 0.000081643 -0.000003626 0.000009615 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Gaussian 16 GINC-BELVIS8 APULGAR Optimization Dicloromezotiaz CONF15 water EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] 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 0 0 440.64619999999974 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Optimization Dicloromezotiaz CONF15 water 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 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF15/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 R40 R41 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7655 1.7656 1.7323 1.7532 1.7433 1.2405 1.2345 1.3749 1.4953 1.4287 1.3744 1.4928 1.3648 1.3809 1.2913 1.4178 1.4186 1.3969 1.4832 1.498 1.0813 1.0863 1.3864 1.5077 1.3647 1.078 1.4 1.4013 1.3974 1.0838 1.3615 1.081 1.091 1.0904 1.0939 1.3888 1.0816 1.3877 1.0816 1.0803 1.3915 1.3907 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.1098 120.2421 122.14 112.9856 122.4757 121.5579 115.9288 110.0151 117.8842 123.1139 118.9415 122.0805 119.1885 118.5493 109.969 109.8022 108.7193 110.6514 109.5344 108.119 117.8882 123.2614 118.7009 117.1726 125.241 117.5026 116.324 128.2148 115.442 120.9389 115.0058 124.0519 120.6317 119.976 119.3826 121.7268 118.5771 119.6333 122.454 109.122 128.2892 118.5183 119.7134 121.6794 108.6993 112.1663 112.0174 108.1297 107.1561 108.4798 119.3707 120.2324 120.3969 119.3576 120.209 120.4327 116.5423 119.3813 124.0754 118.9719 118.59 122.4367 119.0438 118.5371 122.4187 117.0326 121.4811 121.4863 120.4414 123.3518 116.2063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 176.1556 0.0544 -179.8685 0.3713 -137.007 45.8537 17.1651 -159.9742 95.0675 -26.9148 -145.0147 -61.3094 176.7083 58.6085 167.3842 -15.7673 -36.7477 140.1009 -5.5682 171.6938 176.7535 -5.9845 174.7073 -6.751 -7.4924 171.0493 0.3772 179.7313 -177.445 1.909 0.7249 -178.926 179.5767 -0.6708 -175.8946 8.6145 6.9949 -168.496 178.844 2.2771 3.8142 -172.7527 -173.5446 8.1189 1.5157 -176.8208 -130.5195 50.6139 54.2743 -124.5923 -72.4897 102.8155 48.9866 -135.7082 168.0886 -16.6062 -2.7286 -179.8332 172.9733 -4.1313 147.5717 28.0587 -94.2133 -27.8846 -147.3976 90.3304 4.0096 -179.359 -175.2838 1.3475 -178.9404 1.0545 -0.0671 179.9277 179.2002 -0.5024 0.3194 -179.3832 -2.7496 -179.3115 174.3251 -2.2368 -0.4483 179.1844 -176.2564 3.3763 -179.9682 -0.2152 0.0369 179.7899 -179.8581 -0.3081 -0.1561 179.3939 179.5865 -0.3347 0.0349 -179.8863 179.9849 -0.094 0.2307 -179.8482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00335 0.00420 0.00523 0.00735 0.00792 0.01052 0.01106 0.01298 0.01441 0.01564 0.01645 0.01683 0.01737 0.01808 0.01826 0.02163 0.02203 0.02280 0.02354 0.02376 0.02460 0.02558 0.02578 0.02792 0.02941 0.02963 0.03018 0.03807 0.04249 0.04454 0.04811 0.04910 0.05340 0.05690 0.05856 0.06746 0.08361 0.10899 0.11283 0.11350 0.11800 0.12031 0.12050 0.12299 0.12463 0.12511 0.12743 0.14184 0.14527 0.15053 0.15174 0.15604 0.16433 0.17109 0.17421 0.17724 0.18397 0.18638 0.19237 0.19305 0.19522 0.20053 0.20143 0.20540 0.20873 0.21347 0.22066 0.22748 0.24011 0.24162 0.24896 0.25255 0.26441 0.27556 0.27699 0.28568 0.29079 0.30183 0.31210 0.32994 0.33122 0.33611 0.33821 0.34402 0.34770 0.35378 0.35814 0.36051 0.36364 0.36391 0.36512 0.36608 0.36683 0.36899 0.38225 0.40193 0.41901 0.41982 0.43210 0.43634 0.44610 0.45654 0.45915 0.46464 0.47100 0.48181 0.48482 0.50328 0.52297 0.56193 0.61766 0.68215 0.71641 Angle between NR and scaled steps= 0.08 degrees. Angle between quadratic step and forces= 85.77 degrees. 1 2 3 4 0.10233267 0.00607197 0.00001713 0.00000000 0.00319047 0.00002228 0.00002086 0.00002086 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 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33629 3.33656 3.27361 3.31304 3.29437 2.34424 2.33289 2.59820 2.82565 2.69976 2.59727 2.82095 2.57907 2.60948 2.44012 2.67922 2.68077 2.63967 2.80275 2.83074 2.04343 2.05273 2.61983 2.84906 2.57892 2.03708 2.64553 2.64810 2.64077 2.04801 2.57287 2.04287 2.06166 2.06046 2.06716 2.62451 2.04401 2.62229 2.04394 2.04139 2.62951 2.62811 2.04307 1.53781 2.09862 2.13175 1.97197 2.13760 2.12159 2.02334 1.92013 2.05747 2.14874 2.07592 2.13071 2.08023 2.06908 1.91932 1.91641 1.89751 1.93123 1.91174 1.88703 2.05754 2.15132 2.07172 2.04505 2.18587 2.05081 2.03024 2.23777 2.01484 2.11078 2.00723 2.16511 2.10542 2.09398 2.08362 2.12453 2.06956 2.08800 2.13723 1.90454 2.23907 2.06854 2.08939 2.12371 1.89716 1.95767 1.95507 1.88722 1.87023 1.89333 2.08341 2.09845 2.10132 2.08318 2.09804 2.10195 2.03405 2.08360 2.16552 2.07645 2.06979 2.13692 2.07771 2.06886 2.13661 2.04260 2.12024 2.12034 2.10210 2.15289 2.02818 3.07450 0.00095 -3.13930 0.00648 -2.39122 0.80030 0.29959 -2.79208 1.65924 -0.46975 -2.53098 -1.07005 3.08414 1.02291 2.92141 -0.27519 -0.64137 2.44522 -0.09718 2.99662 3.08493 -0.10445 3.04922 -0.11783 -0.13077 2.98537 0.00658 3.13690 -3.09700 0.03332 0.01265 -3.12285 3.13421 -0.01171 -3.06994 0.15035 0.12208 -2.94081 3.12142 0.03974 0.06657 -3.01510 -3.02893 0.14170 0.02645 -3.08610 -2.27800 0.88338 0.94727 -2.17455 -1.26518 1.79447 0.85498 -2.36855 2.93370 -0.28983 -0.04762 -3.13868 3.01895 -0.07211 2.57561 0.48972 -1.64433 -0.48668 -2.57257 1.57656 0.06998 -3.13041 -3.05928 0.02352 -3.12310 0.01840 -0.00117 3.14033 3.12763 -0.00877 0.00557 -3.13083 -0.04799 -3.12958 3.04255 -0.03904 -0.00782 3.12736 -3.07625 0.05893 -3.14104 -0.00376 0.00064 3.13793 -3.13912 -0.00538 -0.00273 3.13101 3.13438 -0.00584 0.00061 -3.13961 3.14133 -0.00164 0.00403 -3.13894 -0.00001 0.00001 0.00004 0.00005 -0.00006 -0.00003 -0.00004 -0.00020 -0.00015 -0.00014 -0.00015 -0.00011 -0.00015 0.00005 -0.00007 -0.00011 -0.00027 -0.00013 -0.00012 -0.00001 -0.00025 0.00004 -0.00012 -0.00003 -0.00021 0.00001 -0.00010 -0.00010 -0.00007 -0.00002 -0.00011 -0.00001 -0.00001 -0.00000 -0.00003 -0.00012 -0.00003 -0.00019 0.00003 -0.00010 -0.00021 -0.00013 -0.00000 0.00006 0.00001 0.00011 -0.00013 0.00006 0.00004 -0.00010 0.00006 -0.00012 0.00013 -0.00002 0.00001 -0.00018 0.00017 -0.00039 0.00004 0.00019 0.00019 0.00010 -0.00013 -0.00003 0.00009 -0.00006 0.00007 -0.00004 -0.00003 -0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00013 -0.00012 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00002 -0.00000 -0.00005 0.00008 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00004 -0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00000 -0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00006 -0.00005 0.00001 0.00004 0.00001 0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 -0.00004 0.00005 -0.00004 0.00005 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 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0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.0546882337 40 40 40 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 -0.0520007223 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.432124 0.000000 6.929400 10.231021 0.000000 7.162675 9.340918 3.016658 0.000000 5.136763 6.509884 6.517036 4.547824 0.000000 6.446889 5.208734 6.761286 5.200737 4.716201 0.000000 6.861755 7.552447 6.116853 3.407577 2.280049 4.043221 0.000000 7.496883 6.971926 6.518679 4.080446 4.036055 2.320956 2.355196 0.000000 5.556894 9.156574 2.669800 2.587395 4.335904 6.322263 4.531353 5.787768 0.000000 7.767103 7.802279 6.456722 3.649841 3.537693 3.583590 1.374907 1.374414 5.380534 0.000000 5.216534 5.226325 6.311344 4.436540 2.362664 2.368274 2.434189 2.443599 4.967784 2.836256 0.000000 7.176903 8.743514 5.582033 2.852389 2.707371 5.313519 1.495270 3.621811 3.775748 2.489395 3.640351 0.000000 9.152169 9.066437 7.192741 4.242745 4.691199 4.725138 2.455671 2.405213 6.270615 1.417781 4.238618 3.060525 0.000000 5.577950 6.316852 6.207176 3.994053 1.240518 3.632320 1.428651 2.801201 4.426469 2.453844 1.418601 2.438291 3.746737 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5.988133 2.003535 3.515082 5.939297 3.072587 5.154993 1.758096 1.772451 0.000000 5.615601 2.859270 8.556845 7.047009 4.451664 2.801899 4.922833 4.179981 7.423208 5.002658 2.721871 6.261532 6.223760 3.893343 2.922999 4.843558 2.157480 6.673387 6.546535 6.096124 7.285638 1.081646 3.402143 6.849686 3.850126 2.149190 3.410394 7.528041 7.040232 6.531893 4.548134 7.688403 6.774872 7.889610 7.015288 8.038737 0.000000 2.856997 5.615843 5.320285 4.602723 2.683462 4.388146 4.047999 4.846772 3.627933 4.961556 2.709295 4.415760 6.324909 2.868992 3.808374 6.053316 2.158425 7.277705 3.849336 7.171203 7.031283 3.401719 1.081608 3.351337 2.148477 3.850216 3.410514 4.206256 5.456600 4.530336 6.205020 8.301344 8.112869 8.032001 6.667228 7.259544 4.301719 0.000000 5.387402 8.708266 4.778254 3.600762 2.922204 6.489608 3.769546 5.690556 2.130142 4.996813 4.508290 2.909166 5.891832 3.516749 5.489259 6.959813 4.913830 7.123772 2.160729 7.597746 5.942928 6.275362 4.307330 1.080258 5.309358 6.974510 6.596931 3.190236 3.759421 2.638508 7.558036 7.902563 8.633429 7.013904 5.491353 5.752980 6.930776 3.317388 0.000000 2.870515 2.868746 8.945008 8.698196 6.035791 6.033755 7.597146 7.624572 7.760248 8.221677 5.385578 8.401352 9.620943 6.207843 6.169823 8.515971 3.902552 10.327453 8.098469 9.843485 10.509833 3.417033 3.416629 7.635066 2.162482 2.161863 1.081147 8.265376 9.431034 8.412575 8.202423 11.396405 10.589115 11.342797 10.078054 11.010176 4.303879 4.303792 7.427022 0.000000 C19H12Cl3N3O2S 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.072,2.8754,.5282;-5.6188,-2.2272,-.5104;2.2263,4.1538,-2.0629;2.8935,1.6186,-.5703;-.2109,.0119,2.3391;-.6094,-1.9824,-1.9161;1.5949,-.9157,1.3012;1.3505,-2.1572,-.6852;1.4456,3.5249,.4116;2.119,-1.8133,.4012;-.5939,-1.0017,.2395;2.447,.182,1.8532;3.38,-2.4376,.5749;.1987,-.617,1.3514;-.0576,-1.6902,-.8511;1.8216,-2.99,-1.6584;-2.0112,-.569,.1773;3.8425,-3.2589,-.4418;2.2534,1.4323,1.0512;3.0772,-3.5192,-1.5817;4.1882,-2.3301,1.843;-3.0276,-1.4926,-.0942;-2.3405,.7796,.3678;1.522,2.5351,1.3714;-3.669,1.173,.2903;-4.3436,-1.055,-.1683;-4.6985,.2762,.0223;2.1036,3.171,-.6416;3.4853,-.1202,1.8437;2.1574,.3633,2.8843;1.1292,-3.1924,-2.4595;4.8039,-3.744,-.3195;3.4341,-4.1685,-2.369;4.7456,-3.2576,1.9823;3.559,-2.1774,2.7202;4.9197,-1.5181,1.7954;-2.7888,-2.5367,-.2448;-1.5648,1.5062,.5684;1.0073,2.668,2.3119;-5.7284,.5999,-.0364; 0.1647998 0.1044591 0.0760370 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= 720 RedAO= T EigKep= 1.41D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.79D-07 NBFU= 715 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= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202465699 -2825.18202466 1 2.817003517162e+03 -1.307011319314e+04 4.224915130927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.90D-14 1.00D-09 XBig12= 3.94D+02 7.32D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.90D-14 1.00D-09 XBig12= 8.27D+01 1.65D+00. 120 vectors produced by pass 2 Test12= 6.90D-14 1.00D-09 XBig12= 1.01D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 6.90D-14 1.00D-09 XBig12= 6.56D-03 8.87D-03. 120 vectors produced by pass 4 Test12= 6.90D-14 1.00D-09 XBig12= 3.04D-05 7.05D-04. 118 vectors produced by pass 5 Test12= 6.90D-14 1.00D-09 XBig12= 6.60D-08 2.23D-05. 76 vectors produced by pass 6 Test12= 6.90D-14 1.00D-09 XBig12= 1.23D-10 1.06D-06. 3 vectors produced by pass 7 Test12= 6.90D-14 1.00D-09 XBig12= 2.22D-13 5.97D-08. 3 vectors produced by pass 8 Test12= 6.90D-14 1.00D-09 XBig12= 4.40D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 800 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 457.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.433 -69.901 470.373 -0.408 67.226 415.666 505.748 -72.343 509.615 -4.134 79.765 478.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157554.900S Fri Nov 3 08:10:53 2023 -101.58438 -101.56231 -101.56210 -88.90743 -19.11150 -19.10445 -14.42477 -14.38321 -14.34151 -10.30421 -10.30374 -10.29912 -10.29249 -10.24958 -10.24937 -10.24303 -10.23604 -10.22745 -10.22160 -10.21982 -10.21216 -10.20839 -10.20079 -10.19815 -10.19133 -10.19096 -10.18641 -10.17509 -9.49874 -9.47689 -9.47668 -7.99351 -7.26364 -7.25344 -7.25303 -7.24139 -7.24119 -7.23179 -7.23159 -7.23142 -7.23121 -5.95639 -5.95275 -5.94928 -1.07797 -1.05589 -1.02101 -1.00200 -0.96037 -0.91431 -0.88564 -0.87905 -0.86262 -0.84565 -0.83759 -0.80721 -0.79993 -0.76895 -0.75305 -0.74252 -0.73541 -0.70591 -0.68780 -0.66161 -0.64076 -0.62218 -0.61336 -0.59819 -0.58512 -0.57246 -0.56002 -0.54163 -0.52741 -0.51982 -0.51386 -0.49918 -0.49263 -0.48003 -0.47355 -0.46794 -0.46178 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1.57420 1.58252 1.59127 1.60103 1.60604 1.61089 1.61885 1.62396 1.62603 1.64240 1.65179 1.65799 1.66819 1.67041 1.68643 1.69205 1.69952 1.70322 1.72098 1.72506 1.73312 1.74396 1.74619 1.75544 1.76530 1.77092 1.78427 1.80888 1.81801 1.82467 1.83900 1.84556 1.84695 1.85362 1.86119 1.86655 1.87827 1.89757 1.90195 1.91021 1.91675 1.92207 1.92433 1.92951 1.93822 1.94852 1.95174 1.96207 1.96512 1.97907 1.98698 1.98961 1.99940 2.00814 2.01886 2.02541 2.03868 2.04871 2.05423 2.06187 2.07870 2.08528 2.09440 2.12109 2.13253 2.13679 2.14459 2.15575 2.16801 2.18471 2.19173 2.22015 2.23535 2.24891 2.25358 2.26370 2.26682 2.27978 2.28790 2.29457 2.30308 2.31507 2.31738 2.32886 2.35379 2.35978 2.37907 2.39050 2.40012 2.41851 2.43435 2.44021 2.44813 2.44945 2.46223 2.47910 2.48765 2.49467 2.50671 2.52010 2.53285 2.54671 2.54860 2.56187 2.57574 2.58182 2.59368 2.60756 2.61631 2.62757 2.64775 2.67036 2.67576 2.69352 2.69971 2.72029 2.72339 2.72906 2.73955 2.74749 2.75371 2.75478 2.75951 2.76026 2.77061 2.77355 2.78796 2.79017 2.79384 2.80075 2.80272 2.82350 2.83114 2.84129 2.85518 2.85734 2.86572 2.87198 2.88246 2.90100 2.91218 2.91885 2.92700 2.93954 2.94098 2.95052 2.96996 2.97411 2.98006 2.99166 3.00334 3.01778 3.05964 3.07446 3.09131 3.10444 3.10701 3.15351 3.16850 3.17777 3.21085 3.22640 3.23407 3.24166 3.26760 3.28129 3.29842 3.30012 3.34436 3.35371 3.35409 3.36807 3.38947 3.40704 3.42597 3.43634 3.49757 3.52521 3.54455 3.55310 3.58693 3.60143 3.64139 3.66020 3.67066 3.70229 3.71619 3.73499 3.75451 3.80372 3.81808 3.82609 3.84722 3.89020 3.90604 3.93650 3.95695 4.01000 4.03714 4.05802 4.11494 4.12537 4.14355 4.25242 4.27177 4.28589 4.38378 4.41603 4.43255 4.83636 4.83796 4.88931 4.93150 5.10206 5.10772 5.16101 5.25155 5.27905 5.31847 5.78796 5.83291 8.01840 9.76649 9.76818 9.79267 17.31801 17.46381 17.50680 23.53000 23.66450 23.68685 23.72032 23.79509 23.87120 23.87457 23.90729 23.91336 23.93749 23.96354 23.98743 24.03663 24.06477 24.08276 24.08689 24.12199 24.15271 24.16198 25.82150 25.83055 25.85929 25.95634 26.10352 26.18554 26.56229 26.60985 26.61882 35.54014 35.58403 35.61968 50.04739 50.06245 189.19942 215.75745 215.75940 215.78796 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.387210 0.383751 0.586054 0.147448 -0.467387 -0.438460 0.358794 0.314895 0.056691 -0.422519 1.205355 -0.898814 0.294432 -0.499317 -0.773183 0.407048 0.193811 -0.211219 0.746982 -0.477695 -0.789559 -0.413495 -1.038457 -0.745023 0.346401 0.740113 -0.813719 -0.677364 0.240830 0.252164 0.215505 0.192135 0.192497 0.187617 0.194939 0.216550 0.183285 0.217394 0.199741 0.204569 -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 26 27 28 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C 0.387210 0.383751 0.586054 0.147448 -0.467387 -0.438460 0.358794 0.314895 0.056691 -0.422519 1.205355 -0.405820 0.294432 -0.499317 -0.773183 0.622553 0.193811 -0.019084 0.746982 -0.285198 -0.190452 -0.230210 -0.821063 -0.545282 0.346401 0.740113 -0.609149 -0.677364 -0.00000 6.54125703e+00 -3.48655270e+00 2.63928463e-01 4.85433002e+02 -6.99012075e+01 4.70372966e+02 -4.07806633e-01 6.72257010e+01 4.15666282e+02 -5.3511 -3.1688 0.0002 0.0014 0.0015 7.1798 8.9136 15.9866 24.0611 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0897 15.9417 23.9696 35.0941 46.6789 58.1283 73.9404 77.8875 109.6787 142.2761 148.3648 161.4769 172.9534 194.9983 208.5328 220.5253 240.7458 248.4257 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Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2638,-.675,3.7433;6.0217,-.1853,-.9109;-3.1407,-3.0672,2.6132;-3.1737,-.8155,.6059;.2134,2.2139,.7878;1.1135,-1.2271,-2.3093;-1.3035,1.6511,-.8188;-.7505,.137,-2.5359;-2.2437,-.584,3.0093;-1.5861,1.1157,-2.0532;.8454,.5117,-.7238;-2.4022,1.895,.1657;-2.6562,1.5667,-2.8665;-.0237,1.5036,-.2012;.5008,-.2685,-1.8301;-.9972,-.4917,-3.7219;2.1135,.2144,-.0143;-2.8972,.8926,-4.0537;-2.5168,.7321,1.1029;-2.0849,-.1626,-4.4776;-3.4734,2.7941,-2.5521;3.3271,.1701,-.7108;2.1006,-.0486,1.362;-2.0803,.639,2.3892;3.2923,-.3416,2.0099;4.4958,-.1325,-.0242;4.512,-.3918,1.3421;-2.7886,-1.4237,2.1937;-3.3344,2.056,-.3581;-2.1718,2.7945,.7295;-.2717,-1.2385,-4.0013;-3.7108,1.2297,-4.6854;-2.2669,-.6805,-5.4088;-3.7868,3.2553,-3.4898;-2.9059,3.5318,-1.9842;-4.3815,2.55,-1.9932;3.3527,.3696,-1.7735;1.1691,-.0277,1.9114;-1.6194,1.4512,2.9322;5.4312,-.6235,1.862; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicloromezotiaz CONF15 water 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 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.0546882337 40 40 40 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 -0.0520007223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.432124 0.000000 6.929400 10.231021 0.000000 7.162675 9.340918 3.016658 0.000000 5.136763 6.509884 6.517036 4.547824 0.000000 6.446889 5.208734 6.761286 5.200737 4.716201 0.000000 6.861755 7.552447 6.116853 3.407577 2.280049 4.043221 0.000000 7.496883 6.971926 6.518679 4.080446 4.036055 2.320956 2.355196 0.000000 5.556894 9.156574 2.669800 2.587395 4.335904 6.322263 4.531353 5.787768 0.000000 7.767103 7.802279 6.456722 3.649841 3.537693 3.583590 1.374907 1.374414 5.380534 0.000000 5.216534 5.226325 6.311344 4.436540 2.362664 2.368274 2.434189 2.443599 4.967784 2.836256 0.000000 7.176903 8.743514 5.582033 2.852389 2.707371 5.313519 1.495270 3.621811 3.775748 2.489395 3.640351 0.000000 9.152169 9.066437 7.192741 4.242745 4.691199 4.725138 2.455671 2.405213 6.270615 1.417781 4.238618 3.060525 0.000000 5.577950 6.316852 6.207176 3.994053 1.240518 3.632320 1.428651 2.801201 4.426469 2.453844 1.418601 2.438291 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4.000785 1.765632 8.595585 7.725572 4.950173 4.226077 6.119200 5.822864 7.404453 6.531790 3.772228 7.192319 7.881490 4.809773 4.386352 6.631402 2.407473 8.482001 7.155064 7.946018 8.857987 1.388830 2.768682 7.047287 2.372639 0.000000 2.721092 2.719879 8.205919 7.732490 5.057241 5.057651 6.531709 6.558444 6.961014 7.140555 4.304441 7.377002 8.540030 5.152393 5.115468 7.483681 2.821405 9.255309 7.122167 8.800006 9.438332 2.435969 2.435803 6.754069 1.391478 1.390734 0.000000 6.292361 9.423075 1.732320 1.743306 4.921477 5.961723 4.553564 5.381345 1.291256 5.092268 5.046196 3.908451 5.879290 4.685077 5.324092 6.250756 5.620465 6.663887 2.431288 6.825801 6.386001 6.955440 5.146597 2.189690 6.179213 7.723301 7.422252 0.000000 8.235065 9.636673 5.925640 3.033295 3.731572 5.862556 2.121473 3.886087 4.415686 2.610391 4.470981 1.081338 2.644131 3.360149 4.720004 4.823713 5.760980 3.899007 2.134415 4.842852 2.318978 6.932280 6.076802 3.335912 7.434282 8.137141 8.393382 4.349461 0.000000 7.118062 8.871517 6.232700 3.748522 2.455520 6.016693 2.111477 4.443551 4.076355 3.302236 4.053057 1.086257 3.830568 2.673412 4.803745 5.656282 5.057043 5.198308 2.124148 5.988748 3.530282 6.260989 5.170780 2.721992 6.428904 7.320689 7.429794 4.507519 1.754945 0.000000 8.532090 7.089893 7.438223 5.461382 5.923636 2.186774 4.420712 2.066025 7.311973 3.326361 3.879779 5.632203 3.852612 4.692643 2.500347 1.077976 4.867888 3.381883 5.914117 2.161466 5.349047 5.075720 5.984090 6.901732 7.045612 6.306348 7.221678 6.689333 5.788449 6.500407 0.000000 11.104746 10.534208 8.488673 5.698177 6.806101 5.912304 4.574194 3.817987 8.040471 3.384609 6.080157 5.068347 2.129292 5.811812 5.304163 3.354826 7.534694 1.083758 5.931065 2.150585 2.656029 8.151796 8.483956 7.284005 9.815184 9.535735 10.323460 7.430498 4.421498 5.842738 4.287969 0.000000 10.693485 9.443400 8.415013 6.084185 7.275132 4.618808 5.237685 3.349821 8.418656 3.866540 5.749539 6.142245 3.415401 6.076310 4.542824 2.119801 7.006422 2.169835 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6.596931 3.190236 3.759421 2.638508 7.558036 7.902563 8.633429 7.013904 5.491353 5.752980 6.930776 3.317388 0.000000 2.870515 2.868746 8.945008 8.698196 6.035791 6.033755 7.597146 7.624572 7.760248 8.221677 5.385578 8.401352 9.620943 6.207843 6.169823 8.515971 3.902552 10.327453 8.098469 9.843485 10.509833 3.417033 3.416629 7.635066 2.162482 2.161863 1.081147 8.265376 9.431034 8.412575 8.202423 11.396405 10.589115 11.342797 10.078054 11.010176 4.303879 4.303792 7.427022 0.000000 C19H12Cl3N3O2S 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.072,2.8754,.5282;-5.6188,-2.2272,-.5104;2.2263,4.1538,-2.0629;2.8935,1.6186,-.5703;-.2109,.0119,2.3391;-.6094,-1.9824,-1.9161;1.5949,-.9157,1.3012;1.3505,-2.1572,-.6852;1.4456,3.5249,.4116;2.119,-1.8133,.4012;-.5939,-1.0017,.2395;2.447,.182,1.8532;3.38,-2.4376,.5749;.1987,-.617,1.3514;-.0576,-1.6902,-.8511;1.8216,-2.99,-1.6584;-2.0112,-.569,.1773;3.8425,-3.2589,-.4418;2.2534,1.4323,1.0512;3.0772,-3.5192,-1.5817;4.1882,-2.3301,1.843;-3.0276,-1.4926,-.0942;-2.3405,.7796,.3678;1.522,2.5351,1.3714;-3.669,1.173,.2903;-4.3436,-1.055,-.1683;-4.6985,.2762,.0223;2.1036,3.171,-.6416;3.4853,-.1202,1.8437;2.1574,.3633,2.8843;1.1292,-3.1924,-2.4595;4.8039,-3.744,-.3195;3.4341,-4.1685,-2.369;4.7456,-3.2576,1.9823;3.559,-2.1774,2.7202;4.9197,-1.5181,1.7954;-2.7888,-2.5367,-.2448;-1.5648,1.5062,.5684;1.0073,2.668,2.3119;-5.7284,.5999,-.0364; 0.1647998 0.1044591 0.0760370 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= 720 RedAO= T EigKep= 1.41D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.79D-07 NBFU= 715 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= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202465682 -2825.18202466 1 2.817003517770e+03 -1.307011319409e+04 4.224915131266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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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1.77092 1.78427 1.80888 1.81801 1.82467 1.83900 1.84556 1.84695 1.85362 1.86119 1.86655 1.87827 1.89757 1.90195 1.91021 1.91675 1.92207 1.92433 1.92951 1.93822 1.94852 1.95174 1.96207 1.96512 1.97907 1.98698 1.98961 1.99940 2.00814 2.01886 2.02541 2.03868 2.04871 2.05423 2.06187 2.07870 2.08528 2.09440 2.12109 2.13253 2.13679 2.14459 2.15575 2.16801 2.18471 2.19173 2.22015 2.23535 2.24891 2.25358 2.26370 2.26682 2.27978 2.28790 2.29457 2.30308 2.31507 2.31738 2.32886 2.35379 2.35978 2.37907 2.39050 2.40012 2.41851 2.43435 2.44021 2.44813 2.44945 2.46223 2.47910 2.48765 2.49467 2.50671 2.52010 2.53285 2.54671 2.54860 2.56187 2.57574 2.58182 2.59368 2.60756 2.61631 2.62757 2.64775 2.67036 2.67576 2.69352 2.69971 2.72029 2.72339 2.72906 2.73955 2.74749 2.75371 2.75478 2.75951 2.76026 2.77061 2.77355 2.78796 2.79017 2.79384 2.80075 2.80272 2.82350 2.83114 2.84129 2.85518 2.85734 2.86572 2.87198 2.88246 2.90100 2.91218 2.91885 2.92700 2.93954 2.94098 2.95052 2.96996 2.97411 2.98006 2.99166 3.00334 3.01778 3.05964 3.07446 3.09131 3.10444 3.10701 3.15351 3.16850 3.17777 3.21085 3.22640 3.23407 3.24166 3.26760 3.28129 3.29842 3.30012 3.34436 3.35371 3.35409 3.36807 3.38947 3.40704 3.42597 3.43634 3.49757 3.52521 3.54455 3.55310 3.58693 3.60143 3.64139 3.66020 3.67066 3.70229 3.71619 3.73499 3.75451 3.80372 3.81808 3.82609 3.84722 3.89020 3.90604 3.93650 3.95695 4.01000 4.03714 4.05802 4.11494 4.12537 4.14355 4.25242 4.27177 4.28589 4.38378 4.41603 4.43255 4.83636 4.83796 4.88931 4.93150 5.10206 5.10772 5.16101 5.25155 5.27905 5.31847 5.78796 5.83291 8.01840 9.76649 9.76818 9.79267 17.31801 17.46381 17.50680 23.53000 23.66450 23.68685 23.72032 23.79509 23.87120 23.87457 23.90729 23.91336 23.93749 23.96354 23.98743 24.03663 24.06477 24.08276 24.08689 24.12199 24.15271 24.16198 25.82150 25.83055 25.85929 25.95634 26.10352 26.18554 26.56229 26.60985 26.61882 35.54014 35.58403 35.61968 50.04739 50.06245 189.19942 215.75745 215.75940 215.78796 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.387210 0.383751 0.586054 0.147448 -0.467387 -0.438460 0.358794 0.314895 0.056692 -0.422519 1.205355 -0.898814 0.294431 -0.499317 -0.773183 0.407048 0.193811 -0.211219 0.746982 -0.477695 -0.789559 -0.413495 -1.038457 -0.745023 0.346401 0.740113 -0.813719 -0.677365 0.240830 0.252164 0.215505 0.192135 0.192497 0.187617 0.194939 0.216550 0.183285 0.217394 0.199741 0.204569 -0.00000 16.6262 -8.8619 0.6708 18.8525 -160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317 20.0550 -5.0649 -14.9901 -34.0990 4.7168 -0.0317 224.7845 -149.8146 -15.2732 105.9399 -93.8755 24.0936 62.8193 1.1482 -23.4045 22.5564 -10119.4792 -6180.1121 -1787.3175 -604.7045 91.4858 -381.9774 54.1348 9.1194 -3.6987 -2552.0952 -2002.8448 -1208.9560 -14.2355 -99.3202 -74.7073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-11-03T00:00:00.000 0 Wavefunction Dicloromezotiaz CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1820247 RMSD=6.954e-09 Dipole=-5.4867289,1.8129605,-4.6500251 Quadrupole=1.7584406,-8.637996,6.8795554,-11.6898312,24.283471,-6.8196978 PG=C01 [X(C19H12Cl3N3O2S1)] 0 3.2637832868 -0.6750293937 3.7433289204 0 6.0216985898 -0.185311214 -0.9109217389 0 -3.1406745751 -3.0671741505 2.6132208639 0 -3.1736686722 -0.8155413825 0.6059127087 0 0.2133671858 2.2139165962 0.7877764285 0 1.1135205622 -1.2270960506 -2.3092710681 0 -1.303500746 1.6511047118 -0.8187654454 0 -0.7505402214 0.136993852 -2.5359285212 0 -2.2436582273 -0.5839602475 3.0092564827 0 -1.5860601182 1.1157281859 -2.0532297617 0 0.8454347379 0.5116564855 -0.7238397002 0 -2.4022013758 1.8950271697 0.1657099012 0 -2.6562153841 1.5667323295 -2.8665358984 0 -0.0236723012 1.5036134072 -0.2012465222 0 0.5007933846 -0.2684519405 -1.8301149903 0 -0.9972080367 -0.4917135875 -3.7218986984 0 2.1134872439 0.2144483008 -0.0142981502 0 -2.8971627531 0.8926016692 -4.053744205 0 -2.516827507 0.7321054382 1.1029198713 0 -2.0848744186 -0.162562757 -4.4775831596 0 -3.4734268061 2.7940610343 -2.5521100382 0 3.3270932103 0.1700543671 -0.7107667704 0 2.1006158676 -0.0485788526 1.3620501023 0 -2.080271396 0.6389973098 2.3891699763 0 3.292295262 -0.3415576973 2.0098562243 0 4.4958099021 -0.1324927918 -0.0241692778 0 4.5120286763 -0.3918373344 1.3420731548 0 -2.7886454278 -1.4237036478 2.1936825613 0 -3.3343932798 2.0559882855 -0.3581234255 0 -2.1718144224 2.7945061358 0.7294589577 0 -0.2717108592 -1.2384506498 -4.001307559 0 -3.7107607874 1.2296761674 -4.6853853866 0 -2.2669397995 -0.6805448182 -5.4088130671 0 -3.7868293544 3.2552719558 -3.4898217388 0 -2.9059062841 3.5317976057 -1.9841941031 0 -4.3815481596 2.5499710033 -1.993238395 0 3.3527350674 0.3696319766 -1.773531618 0 1.1691462928 -0.027709761 1.9114167478 0 -1.6193858149 1.4511936499 2.932198153 0 5.4312137901 -0.6234981985 1.861987223 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2638,-.675,3.7433;6.0217,-.1853,-.9109;-3.1407,-3.0672,2.6132;-3.1737,-.8155,.6059;.2134,2.2139,.7878;1.1135,-1.2271,-2.3093;-1.3035,1.6511,-.8188;-.7505,.137,-2.5359;-2.2437,-.584,3.0093;-1.5861,1.1157,-2.0532;.8454,.5117,-.7238;-2.4022,1.895,.1657;-2.6562,1.5667,-2.8665;-.0237,1.5036,-.2012;.5008,-.2685,-1.8301;-.9972,-.4917,-3.7219;2.1135,.2144,-.0143;-2.8972,.8926,-4.0537;-2.5168,.7321,1.1029;-2.0849,-.1626,-4.4776;-3.4734,2.7941,-2.5521;3.3271,.1701,-.7108;2.1006,-.0486,1.362;-2.0803,.639,2.3892;3.2923,-.3416,2.0099;4.4958,-.1325,-.0242;4.512,-.3918,1.3421;-2.7886,-1.4237,2.1937;-3.3344,2.056,-.3581;-2.1718,2.7945,.7295;-.2717,-1.2385,-4.0013;-3.7108,1.2297,-4.6854;-2.2669,-.6805,-5.4088;-3.7868,3.2553,-3.4898;-2.9059,3.5318,-1.9842;-4.3815,2.55,-1.9932;3.3527,.3696,-1.7735;1.1691,-.0277,1.9114;-1.6194,1.4512,2.9322;5.4312,-.6235,1.862; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Dicloromezotiaz CONF15 water 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 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3203.0546882337 40 40 40 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 -0.0520007223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.432124 0.000000 6.929400 10.231021 0.000000 7.162675 9.340918 3.016658 0.000000 5.136763 6.509884 6.517036 4.547824 0.000000 6.446889 5.208734 6.761286 5.200737 4.716201 0.000000 6.861755 7.552447 6.116853 3.407577 2.280049 4.043221 0.000000 7.496883 6.971926 6.518679 4.080446 4.036055 2.320956 2.355196 0.000000 5.556894 9.156574 2.669800 2.587395 4.335904 6.322263 4.531353 5.787768 0.000000 7.767103 7.802279 6.456722 3.649841 3.537693 3.583590 1.374907 1.374414 5.380534 0.000000 5.216534 5.226325 6.311344 4.436540 2.362664 2.368274 2.434189 2.443599 4.967784 2.836256 0.000000 7.176903 8.743514 5.582033 2.852389 2.707371 5.313519 1.495270 3.621811 3.775748 2.489395 3.640351 0.000000 9.152169 9.066437 7.192741 4.242745 4.691199 4.725138 2.455671 2.405213 6.270615 1.417781 4.238618 3.060525 0.000000 5.577950 6.316852 6.207176 3.994053 1.240518 3.632320 1.428651 2.801201 4.426469 2.453844 1.418601 2.438291 3.746737 0.000000 6.233995 5.597519 6.390334 4.442433 3.619133 1.234514 2.821879 1.492781 5.572349 2.514099 1.396851 4.134167 3.795889 2.463431 0.000000 8.597632 7.567068 7.166672 4.855079 5.396582 2.644141 3.621280 1.364787 6.846210 2.390622 3.659295 4.773263 2.778696 4.162222 2.423365 0.000000 4.029158 4.029622 6.728976 5.422136 2.872569 2.888751 3.793014 3.816710 5.363213 4.319282 1.483152 4.821638 5.719615 2.502868 2.476119 4.890950 0.000000 10.060272 9.517632 7.758063 4.970574 5.904371 4.860235 3.685129 2.735452 7.245225 2.402256 5.023984 4.365047 1.386352 4.844793 4.223586 2.374085 6.471756 0.000000 6.509013 8.820637 4.135785 1.753188 3.122346 5.353592 2.451448 4.088416 2.332546 3.312820 3.832813 1.497961 4.058646 2.917516 4.325488 5.204407 4.791238 5.173161 0.000000 9.821108 8.856530 7.735049 5.239636 6.217200 4.008059 4.157750 2.374912 7.500370 2.785737 4.809561 5.088668 2.431536 5.031079 3.702159 1.364704 6.139160 1.397435 5.668247 0.000000 9.851758 10.086008 7.819555 4.805434 5.008379 6.104815 3.003234 3.804521 6.622096 2.574458 5.215794 3.056523 1.507658 4.369510 5.068993 4.277427 6.656463 2.490489 4.304182 3.791721 0.000000 4.533999 2.725297 7.959935 6.705591 4.014760 3.067108 4.862877 4.467595 6.740948 5.180307 2.505093 6.047194 6.511377 3.642200 3.071351 5.310785 1.399957 7.102037 6.144654 6.602192 7.518180 0.000000 2.723213 4.534312 6.176445 5.383127 3.001730 3.980183 4.385532 4.832987 4.676819 5.158617 2.498055 5.048188 6.566400 3.060359 3.577386 5.969876 1.401315 7.429296 4.690139 7.185585 7.380461 2.418391 0.000000 5.667392 8.787036 3.861394 2.547785 3.210235 5.979796 3.452330 5.126089 1.380879 4.495157 4.273968 2.573912 5.367946 3.418687 5.028690 6.308462 4.852269 6.499444 1.361503 6.913380 5.567893 6.250529 4.359765 0.000000 1.765487 4.000625 7.012570 6.633582 4.183745 4.917936 5.752664 6.102269 5.630661 6.513885 3.766722 6.389873 7.924995 4.391955 4.747969 7.160684 2.407474 8.752131 5.976721 8.428100 8.741775 2.768528 1.387656 5.474472 0.000000 4.000785 1.765632 8.595585 7.725572 4.950173 4.226077 6.119200 5.822864 7.404453 6.531790 3.772228 7.192319 7.881490 4.809773 4.386352 6.631402 2.407473 8.482001 7.155064 7.946018 8.857987 1.388830 2.768682 7.047287 2.372639 0.000000 2.721092 2.719879 8.205919 7.732490 5.057241 5.057651 6.531709 6.558444 6.961014 7.140555 4.304441 7.377002 8.540030 5.152393 5.115468 7.483681 2.821405 9.255309 7.122167 8.800006 9.438332 2.435969 2.435803 6.754069 1.391478 1.390734 0.000000 6.292361 9.423075 1.732320 1.743306 4.921477 5.961723 4.553564 5.381345 1.291256 5.092268 5.046196 3.908451 5.879290 4.685077 5.324092 6.250756 5.620465 6.663887 2.431288 6.825801 6.386001 6.955440 5.146597 2.189690 6.179213 7.723301 7.422252 0.000000 8.235065 9.636673 5.925640 3.033295 3.731572 5.862556 2.121473 3.886087 4.415686 2.610391 4.470981 1.081338 2.644131 3.360149 4.720004 4.823713 5.760980 3.899007 2.134415 4.842852 2.318978 6.932280 6.076802 3.335912 7.434282 8.137141 8.393382 4.349461 0.000000 7.118062 8.871517 6.232700 3.748522 2.455520 6.016693 2.111477 4.443551 4.076355 3.302236 4.053057 1.086257 3.830568 2.673412 4.803745 5.656282 5.057043 5.198308 2.124148 5.988748 3.530282 6.260989 5.170780 2.721992 6.428904 7.320689 7.429794 4.507519 1.754945 0.000000 8.532090 7.089893 7.438223 5.461382 5.923636 2.186774 4.420712 2.066025 7.311973 3.326361 3.879779 5.632203 3.852612 4.692643 2.500347 1.077976 4.867888 3.381883 5.914117 2.161466 5.349047 5.075720 5.984090 6.901732 7.045612 6.306348 7.221678 6.689333 5.788449 6.500407 0.000000 11.104746 10.534208 8.488673 5.698177 6.806101 5.912304 4.574194 3.817987 8.040471 3.384609 6.080157 5.068347 2.129292 5.811812 5.304163 3.354826 7.534694 1.083758 5.931065 2.150585 2.656029 8.151796 8.483956 7.284005 9.815184 9.535735 10.323460 7.430498 4.421498 5.842738 4.287969 0.000000 10.693485 9.443400 8.415013 6.084185 7.275132 4.618808 5.237685 3.349821 8.418656 3.866540 5.749539 6.142245 3.415401 6.076310 4.542824 2.119801 7.006422 2.169835 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9.943553 5.988133 2.003535 3.515082 5.939297 3.072587 5.154993 1.758096 1.772451 0.000000 5.615601 2.859270 8.556845 7.047009 4.451664 2.801899 4.922833 4.179981 7.423208 5.002658 2.721871 6.261532 6.223760 3.893343 2.922999 4.843558 2.157480 6.673387 6.546535 6.096124 7.285638 1.081646 3.402143 6.849686 3.850126 2.149190 3.410394 7.528041 7.040232 6.531893 4.548134 7.688403 6.774872 7.889610 7.015288 8.038737 0.000000 2.856997 5.615843 5.320285 4.602723 2.683462 4.388146 4.047999 4.846772 3.627933 4.961556 2.709295 4.415760 6.324909 2.868992 3.808374 6.053316 2.158425 7.277705 3.849336 7.171203 7.031283 3.401719 1.081608 3.351337 2.148477 3.850216 3.410514 4.206256 5.456600 4.530336 6.205020 8.301344 8.112869 8.032001 6.667228 7.259544 4.301719 0.000000 5.387402 8.708266 4.778254 3.600762 2.922204 6.489608 3.769546 5.690556 2.130142 4.996813 4.508290 2.909166 5.891832 3.516749 5.489259 6.959813 4.913830 7.123772 2.160729 7.597746 5.942928 6.275362 4.307330 1.080258 5.309358 6.974510 6.596931 3.190236 3.759421 2.638508 7.558036 7.902563 8.633429 7.013904 5.491353 5.752980 6.930776 3.317388 0.000000 2.870515 2.868746 8.945008 8.698196 6.035791 6.033755 7.597146 7.624572 7.760248 8.221677 5.385578 8.401352 9.620943 6.207843 6.169823 8.515971 3.902552 10.327453 8.098469 9.843485 10.509833 3.417033 3.416629 7.635066 2.162482 2.161863 1.081147 8.265376 9.431034 8.412575 8.202423 11.396405 10.589115 11.342797 10.078054 11.010176 4.303879 4.303792 7.427022 0.000000 C19H12Cl3N3O2S 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.072,2.8754,.5282;-5.6188,-2.2272,-.5104;2.2263,4.1538,-2.0629;2.8935,1.6186,-.5703;-.2109,.0119,2.3391;-.6094,-1.9824,-1.9161;1.5949,-.9157,1.3012;1.3505,-2.1572,-.6852;1.4456,3.5249,.4116;2.119,-1.8133,.4012;-.5939,-1.0017,.2395;2.447,.182,1.8532;3.38,-2.4376,.5749;.1987,-.617,1.3514;-.0576,-1.6902,-.8511;1.8216,-2.99,-1.6584;-2.0112,-.569,.1773;3.8425,-3.2589,-.4418;2.2534,1.4323,1.0512;3.0772,-3.5192,-1.5817;4.1882,-2.3301,1.843;-3.0276,-1.4926,-.0942;-2.3405,.7796,.3678;1.522,2.5351,1.3714;-3.669,1.173,.2903;-4.3436,-1.055,-.1683;-4.6985,.2762,.0223;2.1036,3.171,-.6416;3.4853,-.1202,1.8437;2.1574,.3633,2.8843;1.1292,-3.1924,-2.4595;4.8039,-3.744,-.3195;3.4341,-4.1685,-2.369;4.7456,-3.2576,1.9823;3.559,-2.1774,2.7202;4.9197,-1.5181,1.7954;-2.7888,-2.5367,-.2448;-1.5648,1.5062,.5684;1.0073,2.668,2.3119;-5.7284,.5999,-.0364; 0.1647998 0.1044591 0.0760370 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= 720 RedAO= T EigKep= 1.41D-06 NBF= 720 NBsUse= 715 1.00D-06 EigRej= 7.79D-07 NBFU= 715 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= 731 728 731 731 731 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18202465681 -2825.18202466 1 2.817003517770e+03 -1.307011319409e+04 4.224915131266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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 3.2804 377.95 0.1628 0.000 115 116 0.70075 -2825.06147153 2 Singlet-A 3.9030 317.66 0.0633 0.000 113 116 0.13018 114 116 0.60102 115 117 -0.29741 115 118 -0.14034 3 Singlet-A 4.0355 307.23 0.0281 0.000 112 116 0.10410 114 116 0.30712 115 117 0.62026 4 Singlet-A 4.1178 301.10 0.0111 0.000 113 116 0.68195 114 116 -0.11711 5 Singlet-A 4.2187 293.89 0.0242 0.000 112 116 0.63731 115 117 -0.11491 115 118 0.24733 6 Singlet-A 4.3868 282.63 0.1390 0.000 111 116 -0.12358 112 116 -0.22311 115 118 0.55110 115 119 -0.28648 7 Singlet-A 4.5058 275.17 0.0116 0.000 109 116 -0.11120 110 116 0.43192 111 116 0.33680 112 116 -0.11752 115 118 0.21199 115 119 0.29604 115 120 0.13439 8 Singlet-A 4.5248 274.01 0.0334 0.000 110 116 -0.36726 111 116 -0.12841 115 118 0.14918 115 119 0.50032 115 120 0.20548 9 Singlet-A 4.5555 272.16 0.0092 0.000 113 118 0.10164 113 119 -0.15665 115 118 -0.14163 115 119 -0.20912 115 120 0.61178 10 Singlet-A 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0.25525 0.26009 0.26244 0.26433 0.26552 0.26757 0.26835 0.27255 0.27760 0.27934 0.28314 0.28484 0.28956 0.29180 0.29565 0.29937 0.30118 0.30434 0.30526 0.31020 0.31126 0.31444 0.31891 0.32219 0.32535 0.32667 0.33058 0.33302 0.33470 0.34010 0.34333 0.34783 0.35234 0.35421 0.35743 0.36719 0.36811 0.37234 0.37624 0.38072 0.38816 0.38974 0.39372 0.39757 0.39900 0.40299 0.40853 0.41202 0.41770 0.42092 0.42351 0.43054 0.43211 0.44472 0.45001 0.45717 0.46096 0.46459 0.46986 0.47314 0.47743 0.48260 0.48548 0.48847 0.49453 0.50323 0.50728 0.51291 0.51801 0.52088 0.52893 0.53953 0.54422 0.55090 0.55686 0.55917 0.56753 0.57183 0.57536 0.57959 0.58214 0.58931 0.59468 0.59602 0.59907 0.61126 0.61719 0.62070 0.62538 0.63487 0.64066 0.64458 0.65087 0.65774 0.66024 0.66546 0.66806 0.67289 0.67539 0.67675 0.67884 0.68529 0.69289 0.69641 0.70107 0.70380 0.70701 0.71491 0.71794 0.72087 0.72357 0.72898 0.73454 0.73671 0.74882 0.74978 0.75798 0.76313 0.76963 0.77477 0.77723 0.78152 0.79564 0.80025 0.80401 0.81135 0.81773 0.81951 0.82868 0.83746 0.84111 0.84460 0.84559 0.85102 0.85312 0.85849 0.86027 0.86405 0.86660 0.86990 0.87377 0.87695 0.88126 0.88508 0.88637 0.89064 0.89481 0.90425 0.91087 0.91493 0.91860 0.92527 0.93503 0.93749 0.94091 0.94572 0.94746 0.95403 0.95475 0.95994 0.96254 0.96473 0.97453 0.98033 0.98309 0.98713 1.00075 1.00416 1.00692 1.01582 1.02314 1.02984 1.03763 1.04389 1.05002 1.05827 1.05905 1.07263 1.07396 1.08272 1.09039 1.09478 1.10228 1.11248 1.11869 1.14013 1.14381 1.15483 1.16217 1.17220 1.17681 1.18662 1.19983 1.20957 1.21085 1.22347 1.22773 1.23004 1.23835 1.24687 1.25316 1.26379 1.27026 1.28061 1.29666 1.30614 1.31183 1.31747 1.32034 1.33830 1.34675 1.35064 1.35743 1.37659 1.38221 1.38958 1.39649 1.42072 1.44094 1.45022 1.46714 1.46998 1.48064 1.48805 1.49374 1.50838 1.51480 1.51950 1.52727 1.54189 1.55132 1.56011 1.56506 1.56941 1.57420 1.58252 1.59127 1.60103 1.60604 1.61089 1.61885 1.62396 1.62603 1.64240 1.65179 1.65799 1.66819 1.67041 1.68643 1.69205 1.69952 1.70322 1.72098 1.72506 1.73312 1.74396 1.74619 1.75544 1.76530 1.77092 1.78427 1.80888 1.81801 1.82467 1.83900 1.84556 1.84695 1.85362 1.86119 1.86655 1.87827 1.89757 1.90195 1.91021 1.91675 1.92207 1.92433 1.92951 1.93822 1.94852 1.95174 1.96207 1.96512 1.97907 1.98698 1.98961 1.99940 2.00814 2.01886 2.02541 2.03868 2.04871 2.05423 2.06187 2.07870 2.08528 2.09440 2.12109 2.13253 2.13679 2.14459 2.15575 2.16801 2.18471 2.19173 2.22015 2.23535 2.24891 2.25358 2.26370 2.26682 2.27978 2.28790 2.29457 2.30308 2.31507 2.31738 2.32886 2.35379 2.35978 2.37907 2.39050 2.40012 2.41851 2.43435 2.44021 2.44813 2.44945 2.46223 2.47910 2.48765 2.49467 2.50671 2.52010 2.53285 2.54671 2.54860 2.56187 2.57574 2.58182 2.59368 2.60756 2.61631 2.62757 2.64775 2.67036 2.67576 2.69352 2.69971 2.72029 2.72339 2.72906 2.73955 2.74749 2.75371 2.75478 2.75951 2.76026 2.77061 2.77355 2.78796 2.79017 2.79384 2.80075 2.80272 2.82350 2.83114 2.84129 2.85518 2.85734 2.86572 2.87198 2.88246 2.90100 2.91218 2.91885 2.92700 2.93954 2.94098 2.95052 2.96996 2.97411 2.98006 2.99166 3.00334 3.01778 3.05964 3.07446 3.09131 3.10444 3.10701 3.15351 3.16850 3.17777 3.21085 3.22640 3.23407 3.24166 3.26760 3.28129 3.29842 3.30012 3.34436 3.35371 3.35409 3.36807 3.38947 3.40704 3.42597 3.43634 3.49757 3.52521 3.54455 3.55310 3.58693 3.60143 3.64139 3.66020 3.67066 3.70229 3.71619 3.73499 3.75451 3.80372 3.81808 3.82609 3.84722 3.89020 3.90604 3.93650 3.95695 4.01000 4.03714 4.05802 4.11494 4.12537 4.14355 4.25242 4.27177 4.28589 4.38378 4.41603 4.43255 4.83636 4.83796 4.88931 4.93150 5.10206 5.10772 5.16101 5.25155 5.27905 5.31847 5.78796 5.83291 8.01840 9.76649 9.76818 9.79267 17.31801 17.46381 17.50680 23.53000 23.66450 23.68685 23.72032 23.79509 23.87120 23.87457 23.90729 23.91336 23.93749 23.96354 23.98743 24.03663 24.06477 24.08276 24.08689 24.12199 24.15271 24.16198 25.82150 25.83055 25.85929 25.95634 26.10352 26.18554 26.56229 26.60985 26.61882 35.54014 35.58403 35.61968 50.04739 50.06245 189.19942 215.75745 215.75940 215.78796 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.387210 0.383751 0.586054 0.147448 -0.467387 -0.438460 0.358794 0.314895 0.056692 -0.422519 1.205355 -0.898814 0.294431 -0.499317 -0.773183 0.407048 0.193811 -0.211219 0.746982 -0.477695 -0.789559 -0.413495 -1.038457 -0.745023 0.346401 0.740113 -0.813719 -0.677365 0.240830 0.252164 0.215505 0.192135 0.192497 0.187617 0.194939 0.216550 0.183285 0.217394 0.199741 0.204569 -0.00000 16.6262 -8.8619 0.6708 18.8525 -160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317 20.0550 -5.0649 -14.9901 -34.0990 4.7168 -0.0317 224.7845 -149.8146 -15.2732 105.9399 -93.8755 24.0936 62.8193 1.1482 -23.4045 22.5564 -10119.4792 -6180.1121 -1787.3175 -604.7045 91.4858 -381.9774 54.1348 9.1194 -3.6987 -2552.0952 -2002.8448 -1208.9560 -14.2355 -99.3202 -74.7073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-11-03T00:00:00.000 0 Electronic spectrum Dicloromezotiaz CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1820247 RMSD=5.249e-09 PG=C01 [X(C19H12Cl3N3O2S1)] 0 3.2637832868 -0.6750293937 3.7433289204 0 6.0216985898 -0.185311214 -0.9109217389 0 -3.1406745751 -3.0671741505 2.6132208639 0 -3.1736686722 -0.8155413825 0.6059127087 0 0.2133671858 2.2139165962 0.7877764285 0 1.1135205622 -1.2270960506 -2.3092710681 0 -1.303500746 1.6511047118 -0.8187654454 0 -0.7505402214 0.136993852 -2.5359285212 0 -2.2436582273 -0.5839602475 3.0092564827 0 -1.5860601182 1.1157281859 -2.0532297617 0 0.8454347379 0.5116564855 -0.7238397002 0 -2.4022013758 1.8950271697 0.1657099012 0 -2.6562153841 1.5667323295 -2.8665358984 0 -0.0236723012 1.5036134072 -0.2012465222 0 0.5007933846 -0.2684519405 -1.8301149903 0 -0.9972080367 -0.4917135875 -3.7218986984 0 2.1134872439 0.2144483008 -0.0142981502 0 -2.8971627531 0.8926016692 -4.053744205 0 -2.516827507 0.7321054382 1.1029198713 0 -2.0848744186 -0.162562757 -4.4775831596 0 -3.4734268061 2.7940610343 -2.5521100382 0 3.3270932103 0.1700543671 -0.7107667704 0 2.1006158676 -0.0485788526 1.3620501023 0 -2.080271396 0.6389973098 2.3891699763 0 3.292295262 -0.3415576973 2.0098562243 0 4.4958099021 -0.1324927918 -0.0241692778 0 4.5120286763 -0.3918373344 1.3420731548 0 -2.7886454278 -1.4237036478 2.1936825613 0 -3.3343932798 2.0559882855 -0.3581234255 0 -2.1718144224 2.7945061358 0.7294589577 0 -0.2717108592 -1.2384506498 -4.001307559 0 -3.7107607874 1.2296761674 -4.6853853866 0 -2.2669397995 -0.6805448182 -5.4088130671 0 -3.7868293544 3.2552719558 -3.4898217388 0 -2.9059062841 3.5317976057 -1.9841941031 0 -4.3815481596 2.5499710033 -1.993238395 0 3.3527350674 0.3696319766 -1.773531618 0 1.1691462928 -0.027709761 1.9114167478 0 -1.6193858149 1.4511936499 2.932198153 0 5.4312137901 -0.6234981985 1.861987223 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2638,-.675,3.7433;6.0217,-.1853,-.9109;-3.1407,-3.0672,2.6132;-3.1737,-.8155,.6059;.2134,2.2139,.7878;1.1135,-1.2271,-2.3093;-1.3035,1.6511,-.8188;-.7505,.137,-2.5359;-2.2437,-.584,3.0093;-1.5861,1.1157,-2.0532;.8454,.5117,-.7238;-2.4022,1.895,.1657;-2.6562,1.5667,-2.8665;-.0237,1.5036,-.2012;.5008,-.2685,-1.8301;-.9972,-.4917,-3.7219;2.1135,.2144,-.0143;-2.8972,.8926,-4.0537;-2.5168,.7321,1.1029;-2.0849,-.1626,-4.4776;-3.4734,2.7941,-2.5521;3.3271,.1701,-.7108;2.1006,-.0486,1.362;-2.0803,.639,2.3892;3.2923,-.3416,2.0099;4.4958,-.1325,-.0242;4.512,-.3918,1.3421;-2.7886,-1.4237,2.1937;-3.3344,2.056,-.3581;-2.1718,2.7945,.7295;-.2717,-1.2385,-4.0013;-3.7108,1.2297,-4.6854;-2.2669,-.6805,-5.4088;-3.7868,3.2553,-3.4898;-2.9059,3.5318,-1.9842;-4.3815,2.55,-1.9932;3.3527,.3696,-1.7735;1.1691,-.0277,1.9114;-1.6194,1.4512,2.9322;5.4312,-.6235,1.862; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicloromezotiaz CONF15 water 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 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1400 A 1232 A 1232 1821 1400 115 115 3203.0546882337 40 40 40 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 -0.0520007223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.432124 0.000000 6.929400 10.231021 0.000000 7.162675 9.340918 3.016658 0.000000 5.136763 6.509884 6.517036 4.547824 0.000000 6.446889 5.208734 6.761286 5.200737 4.716201 0.000000 6.861755 7.552447 6.116853 3.407577 2.280049 4.043221 0.000000 7.496883 6.971926 6.518679 4.080446 4.036055 2.320956 2.355196 0.000000 5.556894 9.156574 2.669800 2.587395 4.335904 6.322263 4.531353 5.787768 0.000000 7.767103 7.802279 6.456722 3.649841 3.537693 3.583590 1.374907 1.374414 5.380534 0.000000 5.216534 5.226325 6.311344 4.436540 2.362664 2.368274 2.434189 2.443599 4.967784 2.836256 0.000000 7.176903 8.743514 5.582033 2.852389 2.707371 5.313519 1.495270 3.621811 3.775748 2.489395 3.640351 0.000000 9.152169 9.066437 7.192741 4.242745 4.691199 4.725138 2.455671 2.405213 6.270615 1.417781 4.238618 3.060525 0.000000 5.577950 6.316852 6.207176 3.994053 1.240518 3.632320 1.428651 2.801201 4.426469 2.453844 1.418601 2.438291 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6.596931 3.190236 3.759421 2.638508 7.558036 7.902563 8.633429 7.013904 5.491353 5.752980 6.930776 3.317388 0.000000 2.870515 2.868746 8.945008 8.698196 6.035791 6.033755 7.597146 7.624572 7.760248 8.221677 5.385578 8.401352 9.620943 6.207843 6.169823 8.515971 3.902552 10.327453 8.098469 9.843485 10.509833 3.417033 3.416629 7.635066 2.162482 2.161863 1.081147 8.265376 9.431034 8.412575 8.202423 11.396405 10.589115 11.342797 10.078054 11.010176 4.303879 4.303792 7.427022 0.000000 C19H12Cl3N3O2S 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 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.072,2.8754,.5282;-5.6188,-2.2272,-.5104;2.2263,4.1538,-2.0629;2.8935,1.6186,-.5703;-.2109,.0119,2.3391;-.6094,-1.9824,-1.9161;1.5949,-.9157,1.3012;1.3505,-2.1572,-.6852;1.4456,3.5249,.4116;2.119,-1.8133,.4012;-.5939,-1.0017,.2395;2.447,.182,1.8532;3.38,-2.4376,.5749;.1987,-.617,1.3514;-.0576,-1.6902,-.8511;1.8216,-2.99,-1.6584;-2.0112,-.569,.1773;3.8425,-3.2589,-.4418;2.2534,1.4323,1.0512;3.0772,-3.5192,-1.5817;4.1882,-2.3301,1.843;-3.0276,-1.4926,-.0942;-2.3405,.7796,.3678;1.522,2.5351,1.3714;-3.669,1.173,.2903;-4.3436,-1.055,-.1683;-4.6985,.2762,.0223;2.1036,3.171,-.6416;3.4853,-.1202,1.8437;2.1574,.3633,2.8843;1.1292,-3.1924,-2.4595;4.8039,-3.744,-.3195;3.4341,-4.1685,-2.369;4.7456,-3.2576,1.9823;3.559,-2.1774,2.7202;4.9197,-1.5181,1.7954;-2.7888,-2.5367,-.2448;-1.5648,1.5062,.5684;1.0073,2.668,2.3119;-5.7284,.5999,-.0364; 0.1647998 0.1044591 0.0760370 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= 1232 RedAO= T EigKep= 1.01D-06 NBF= 1232 NBsUse= 1226 1.00D-06 EigRej= 8.11D-07 NBFU= 1226 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= 1365 1365 1365 1365 1365 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18565018246 -2825.27819523884 -0.092545056382 -2825.27776490174 0.000430337105 -2825.27894499294 -0.001180091208 -2825.27899188637 -0.000046893424 -2825.27899733596 -0.000005449587 -2825.27899866904 -0.000001333082 -2825.27899869506 -0.000000026025 -2825.27899870903 -0.000000013969 -2825.27899870962 -0.000000000590 -2825.27899871006 -0.000000000440 -2825.27899871052 -0.000000000454 -2825.27899871002 0.000000000495 -2825.27899871 13 2.816566585607e+03 -1.307036461134e+04 4.225506506626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242766902 LenY= 4240805502 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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1.16272 1.17083 1.17317 1.17633 1.17787 1.18075 1.18598 1.18838 1.19226 1.19849 1.20148 1.20509 1.20601 1.21198 1.21527 1.21700 1.22076 1.22295 1.22715 1.23454 1.23760 1.24213 1.24708 1.25450 1.25550 1.25576 1.26360 1.26778 1.27045 1.27176 1.27623 1.28234 1.29141 1.29429 1.29810 1.30326 1.30625 1.30983 1.31379 1.31715 1.31812 1.32307 1.32650 1.32870 1.32991 1.33521 1.34182 1.34841 1.34999 1.35820 1.35853 1.36303 1.37005 1.37566 1.37820 1.38252 1.38999 1.39243 1.40230 1.40539 1.41104 1.41307 1.41573 1.41938 1.42847 1.43230 1.43457 1.44127 1.44774 1.45128 1.45707 1.46358 1.46567 1.47454 1.47679 1.48611 1.49163 1.49734 1.50409 1.50560 1.51237 1.51873 1.52432 1.52477 1.52904 1.53156 1.53944 1.54466 1.55310 1.55907 1.56473 1.56760 1.57169 1.58346 1.58723 1.59031 1.59460 1.60030 1.60527 1.61539 1.62083 1.62574 1.62921 1.63804 1.64513 1.64727 1.64811 1.65868 1.66449 1.67646 1.68452 1.68649 1.69716 1.69984 1.70827 1.71773 1.72164 1.73319 1.74270 1.74767 1.75351 1.76735 1.77413 1.78223 1.78474 1.78667 1.78814 1.80233 1.80353 1.82299 1.82869 1.82999 1.83824 1.84788 1.85550 1.85967 1.86713 1.86824 1.87461 1.87721 1.88844 1.89597 1.90054 1.90705 1.91147 1.91453 1.92709 1.92952 1.93702 1.93890 1.94464 1.95271 1.95640 1.95946 1.96850 1.98091 1.98407 1.99035 2.00250 2.00516 2.01387 2.01521 2.02559 2.03088 2.03707 2.04780 2.05203 2.05724 2.06716 2.07120 2.07411 2.08016 2.08463 2.09089 2.09710 2.10429 2.10659 2.10841 2.11557 2.12302 2.12856 2.13332 2.13586 2.14346 2.15274 2.15699 2.16730 2.17392 2.18097 2.18657 2.18988 2.19582 2.20591 2.21475 2.21809 2.22180 2.22749 2.22848 2.23374 2.23789 2.24216 2.24481 2.25081 2.26119 2.26962 2.27187 2.28008 2.29086 2.29316 2.31608 2.32234 2.32382 2.33093 2.34157 2.34435 2.36048 2.36247 2.37080 2.37819 2.39564 2.40214 2.40910 2.42797 2.43709 2.44057 2.45097 2.46245 2.47438 2.48372 2.49308 2.49893 2.51786 2.52133 2.53066 2.54470 2.55254 2.55806 2.56474 2.56746 2.57421 2.57786 2.58001 2.58975 2.59577 2.61593 2.62482 2.63567 2.63658 2.64168 2.66424 2.67036 2.67943 2.69734 2.71338 2.72823 2.74019 2.74650 2.75805 2.76693 2.77014 2.79094 2.80076 2.80620 2.80797 2.81339 2.82184 2.82341 2.83012 2.83599 2.84075 2.84417 2.85064 2.85585 2.86706 2.87003 2.87578 2.88344 2.88766 2.89224 2.89765 2.89957 2.91234 2.91918 2.92394 2.92802 2.93039 2.94432 2.94742 2.94949 2.95500 2.95793 2.96887 2.97256 2.97304 2.97861 2.99471 2.99509 3.00711 3.01260 3.01861 3.02307 3.02386 3.03631 3.04494 3.05839 3.06772 3.07156 3.08253 3.08842 3.10522 3.10709 3.11228 3.12103 3.12308 3.13069 3.14103 3.15195 3.15594 3.16618 3.17360 3.18684 3.19069 3.20055 3.20331 3.21082 3.21969 3.22071 3.23160 3.23746 3.24951 3.25415 3.25855 3.26945 3.27497 3.27923 3.28294 3.28795 3.29693 3.30599 3.30982 3.31429 3.32190 3.33282 3.33756 3.34243 3.34480 3.35235 3.36611 3.37454 3.37559 3.39020 3.40014 3.41134 3.41520 3.42239 3.43315 3.43640 3.44073 3.45009 3.45326 3.45555 3.46005 3.46599 3.46965 3.48043 3.48320 3.49333 3.50763 3.51488 3.52487 3.53304 3.53456 3.55320 3.55724 3.56653 3.57312 3.58271 3.59006 3.60144 3.60438 3.62031 3.62274 3.63011 3.63598 3.63872 3.64664 3.66572 3.66883 3.68116 3.69805 3.70250 3.70888 3.71036 3.72168 3.73043 3.73735 3.74667 3.75518 3.76389 3.77166 3.78107 3.78660 3.80513 3.81940 3.82571 3.84486 3.85700 3.86435 3.87923 3.88273 3.89232 3.91061 3.92310 3.93926 3.95231 3.95533 3.97274 3.97886 3.99911 4.00429 4.01518 4.02183 4.03348 4.05275 4.06977 4.07321 4.08912 4.10580 4.11302 4.12009 4.12915 4.14068 4.14743 4.15619 4.16894 4.17530 4.19486 4.20526 4.20616 4.22608 4.23600 4.24781 4.25405 4.25883 4.26858 4.27422 4.28192 4.28981 4.29449 4.31096 4.32206 4.33172 4.33792 4.33967 4.34874 4.35667 4.36394 4.37378 4.38581 4.39678 4.40912 4.41792 4.42504 4.43195 4.44478 4.44993 4.45492 4.46758 4.46944 4.47597 4.48587 4.49108 4.49969 4.51728 4.53042 4.53894 4.54380 4.55069 4.57440 4.58494 4.59026 4.60592 4.61127 4.62149 4.62583 4.63782 4.65299 4.66658 4.68378 4.69443 4.69674 4.72033 4.74558 4.75596 4.77156 4.78159 4.78901 4.79932 4.81168 4.82173 4.85044 4.86774 4.88156 4.89150 4.90933 4.91983 4.94016 4.94701 4.97333 5.01022 5.02032 5.02507 5.04531 5.06335 5.07992 5.09160 5.11395 5.13677 5.13909 5.14609 5.15391 5.15550 5.15804 5.16321 5.16736 5.18231 5.20554 5.21281 5.21495 5.23805 5.24785 5.25434 5.25773 5.26426 5.27035 5.27234 5.30493 5.32551 5.37146 5.42162 5.42825 5.46195 5.46725 5.48987 5.51186 5.51894 5.52941 5.55499 5.59596 5.61682 5.62690 5.63340 5.64189 5.67143 5.72676 5.73253 5.74351 5.76456 5.78210 5.80307 5.80729 5.85291 5.86622 5.87390 5.88951 5.91032 5.93220 5.93582 5.95159 5.96034 5.98563 6.01278 6.05511 6.09310 6.12553 6.17653 6.25233 6.29289 6.29649 6.33586 6.43641 6.53359 6.57080 6.72880 6.88119 6.92583 7.03261 7.08807 7.11181 7.11790 7.12911 7.13184 7.14952 7.16655 7.17184 7.18821 7.20011 7.21167 7.21914 7.23606 7.24419 7.28324 7.28640 7.29124 7.29595 7.29745 7.30676 7.33080 7.33840 7.34409 7.35955 7.36243 7.37821 7.38088 7.38910 7.39912 7.41220 7.43500 7.44359 7.44750 7.45975 7.46283 7.47291 7.49048 7.50411 7.51895 7.52947 7.55433 7.56348 7.57947 7.61767 7.62062 7.62555 7.63463 7.64559 7.65627 7.68246 7.69391 7.72421 7.74820 7.75974 7.76647 7.77932 7.79691 7.83225 7.84893 7.85607 7.86731 7.88352 7.90564 7.92482 7.93373 7.95163 7.97040 8.02286 8.04588 8.05840 8.08883 8.09459 8.14174 8.15389 8.19502 8.21627 8.22423 8.23498 8.25404 8.26316 8.27014 8.32156 8.34088 8.37662 8.40308 8.40709 8.41521 8.44673 8.45899 8.51318 8.60025 8.64983 8.68787 8.87608 8.89080 9.36061 10.02115 10.02269 10.02805 10.40070 10.47647 10.52749 10.57215 10.59319 10.65361 10.68716 10.85462 10.91763 11.03548 11.17223 11.32825 11.37874 11.50653 11.58932 14.43289 14.49106 14.49853 14.51601 14.67352 14.68807 14.82375 14.86302 15.08836 15.14526 17.46402 17.95475 17.97956 24.03644 24.29329 24.33128 24.45387 24.52196 24.71399 24.73039 24.89577 24.90652 24.99747 25.15842 25.20199 25.34841 25.39984 25.41490 25.54991 25.55818 25.73613 25.78309 25.97493 26.02938 26.07639 26.44386 26.99796 27.19263 28.03713 28.10695 28.23547 36.10950 36.19175 36.29304 50.45138 50.47983 189.61069 216.03180 216.03883 216.04039 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 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.373684 -0.362634 -0.454605 -0.277917 -0.945494 -0.920410 -0.566359 -0.961464 -0.762056 0.727150 0.571856 -0.402711 0.574549 0.878666 0.408738 0.251666 0.793741 -0.459387 0.715616 -0.184308 -0.565821 -0.788504 -0.803038 -0.028289 1.271769 1.398557 -1.709795 0.606450 0.261501 0.197904 0.212631 0.163719 0.174211 0.166905 0.196196 0.201327 0.167654 0.237808 0.210093 0.177773 -0.00000 16.5294 -8.7945 0.7141 18.7369 -160.2433 -184.7569 -194.5514 -33.7758 4.7064 -0.1818 19.6073 -4.9064 -14.7009 -33.7758 4.7064 -0.1818 226.1314 -147.0840 -14.9681 106.0567 -92.1501 24.2298 61.4366 1.2534 -22.4049 22.8032 -10113.0914 -6158.4025 -1784.0307 -598.8861 87.3374 -373.2221 50.4605 9.3230 -4.4206 -2552.4457 -1996.6143 -1207.6186 -14.7537 -96.6100 -73.4802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-11-03T00:00:00.000 0 Single Point Dicloromezotiaz CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.2789987 RMSD=2.668e-09 Dipole=-5.4563945,1.8180363,-4.6113127 Quadrupole=1.5667057,-8.3814679,6.8147622,-11.557402,23.9925164,-6.8333825 PG=C01 [X(C19H12Cl3N3O2S1)] 0 3.2637832868 -0.6750293937 3.7433289204 0 6.0216985898 -0.185311214 -0.9109217389 0 -3.1406745751 -3.0671741505 2.6132208639 0 -3.1736686722 -0.8155413825 0.6059127087 0 0.2133671858 2.2139165962 0.7877764285 0 1.1135205622 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-0.3581234255 0 -2.1718144224 2.7945061358 0.7294589577 0 -0.2717108592 -1.2384506498 -4.001307559 0 -3.7107607874 1.2296761674 -4.6853853866 0 -2.2669397995 -0.6805448182 -5.4088130671 0 -3.7868293544 3.2552719558 -3.4898217388 0 -2.9059062841 3.5317976057 -1.9841941031 0 -4.3815481596 2.5499710033 -1.993238395 0 3.3527350674 0.3696319766 -1.773531618 0 1.1691462928 -0.027709761 1.9114167478 0 -1.6193858149 1.4511936499 2.932198153 0 5.4312137901 -0.6234981985 1.861987223