Gaussian 16 GINC-DEPAZ05 APULGAR Optimization cyazofamid CONF2 gas EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 84 84 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H13ClN4O2S)] C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 311.6826999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2977,-3.2778,.0996;-1.5922,1.3562,-.4551;-.4778,2.1756,-.8249;-2.8296,1.3337,-1.1768;-1.0201,-.2971,-.5762;-1.9021,1.5612,1.1293;-1.1909,-2.5066,-.4463;-4.3688,-1.4456,-1.1122;.2444,-.7734,-.2733;1.4849,-.0088,-.1267;-1.8417,-1.3973,-.6572;.0765,-2.134,-.2079;2.027,.7174,-1.1853;2.2004,-.0929,1.0624;-3.0695,.8945,1.6895;-.7764,1.6998,2.0414;3.9632,1.2835,.1505;3.2451,1.3529,-1.0425;3.4195,.5522,1.1994;5.2927,1.9656,.2794;-3.2352,-1.3763,-.9278;1.4991,.7752,-2.1271;1.8037,-.6691,1.8888;-2.8605,-.1436,1.9655;-3.9063,.9201,.9982;-3.3605,1.4356,2.5882;-1.1166,2.266,2.9072;.0397,2.2469,1.5792;-.4059,.7296,2.3847;3.6513,1.9095,-1.8784;3.9577,.4762,2.1361;5.6871,1.8934,1.2918;6.028,1.5201,-.3926;5.2236,3.0237,.0244; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880934/Gau-420.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880934/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cyazofamid CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 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 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 (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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7013 1.4317 1.4327 1.7537 1.6273 1.3848 1.3755 1.4564 1.4555 1.3033 1.3424 1.1505 1.4646 1.3725 1.3934 1.3903 1.4197 1.3814 1.0812 1.3861 1.0828 1.0942 1.0857 1.0887 1.089 1.0858 1.0938 1.3941 1.3894 1.4998 1.0833 1.083 1.0889 1.0912 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 123.4448 105.5335 109.127 103.4228 109.1407 104.364 127.3751 124.2855 106.4509 118.0049 118.3469 114.9907 105.3026 128.0086 103.8705 128.0511 121.704 119.3322 118.7573 111.901 125.8505 122.2477 121.5468 125.969 112.4701 120.2817 119.9773 119.737 120.5952 119.7673 119.6374 112.2214 111.2234 107.7158 109.282 108.3224 107.9306 107.8268 111.253 111.9699 108.1383 108.508 109.0285 118.0734 120.4969 121.4236 121.3172 119.1553 119.5259 120.9678 119.3353 119.6948 111.7715 111.0223 111.4097 107.5366 107.7386 107.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 8 8 21 21 11 11 4 4 -1 -2 184.4765 estimate D2E/DX2|estimate D2E/DX2 178.7476 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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 35.9327 -161.8736 166.8089 -30.9974 -79.0434 83.1503 175.279 -38.5593 37.731 -176.1073 -72.3001 73.8616 -17.6692 165.2 177.6056 0.4748 -166.0615 13.6167 -0.7394 178.9388 83.8289 -38.9442 -157.0279 -63.4397 173.7871 55.7034 154.0964 35.675 -86.6098 -58.753 -177.1743 60.5408 0.6655 -179.026 -179.053 -0.3464 -62.0828 123.2046 114.3791 -60.3335 178.5445 -0.0936 1.4153 -177.2227 -175.5383 3.7298 -0.7962 178.4718 175.9349 -3.933 1.0657 -178.8021 0.2316 179.7761 -179.0382 0.5063 -0.7749 179.7575 179.0931 -0.3745 0.0781 -179.4648 179.192 -0.3509 0.1911 179.6569 -178.9141 0.5516 175.056 -64.8721 54.4593 -5.8602 114.2116 -126.4569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 556 A 891 577 2062.4863431778 34 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= 556 RedAO= T EigKep= 1.01D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.72D-07 NBFU= 554 Berny optimization. local minimum Step number 30 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00254 0.00305 0.00505 0.00890 0.01080 0.01525 0.01620 0.01742 0.01983 0.02090 0.02217 0.02245 0.02251 0.02256 0.02278 0.02309 0.02404 0.02472 0.02577 0.03977 0.04553 0.07172 0.07291 0.07362 0.07376 0.07811 0.07813 0.08003 0.08466 0.11679 0.12310 0.14704 0.15594 0.15939 0.15989 0.15995 0.15999 0.16003 0.16004 0.16012 0.16022 0.16034 0.16095 0.16134 0.17325 0.19269 0.19727 0.21643 0.22025 0.22732 0.22992 0.23982 0.24454 0.24724 0.25034 0.25514 0.25798 0.26464 0.29122 0.29880 0.32611 0.33926 0.34371 0.34506 0.34747 0.34804 0.34944 0.35033 0.35080 0.35353 0.35482 0.35609 0.35651 0.35723 0.35871 0.36443 0.37198 0.38252 0.39895 0.41118 0.42868 0.43118 0.43224 0.43902 0.47100 0.47593 0.47688 0.49211 0.52384 0.56788 0.60569 0.62832 0.91708 1.04528 1.34056 -2.02985900e-09 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 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 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 3.26662 2.72603 2.72606 3.39416 3.11965 2.64859 2.63507 2.78257 2.78091 2.49044 2.55615 2.18176 2.77571 2.61302 2.64550 2.64445 2.68229 2.62360 2.04406 2.62877 2.04801 2.07213 2.05509 2.06097 2.06143 2.05479 2.07016 2.64602 2.64240 2.84983 2.05020 2.05022 2.06372 2.06983 2.06499 2.15420 1.84264 1.90173 1.80597 1.90392 1.82530 2.21039 2.16510 1.85711 2.03411 2.04197 2.00477 1.84118 2.22051 1.81193 2.24962 2.12662 2.08273 2.07257 1.94677 2.19418 2.14224 2.11156 2.20354 1.96746 2.09994 2.08987 2.09332 2.10402 2.08719 2.09198 1.94632 1.92336 1.87378 1.91495 1.90366 1.90076 1.87510 1.92302 1.94432 1.90268 1.90736 1.91062 2.06078 2.10707 2.11503 2.11715 2.08044 2.08559 2.11183 2.08348 2.08787 1.94691 1.93034 1.94337 1.87740 1.88918 1.87371 3.19841 3.11117 0.66350 -2.86098 2.94828 -0.57620 -1.34190 1.41680 3.10321 -0.71127 0.70639 -3.10809 -1.21642 1.25229 -0.35727 2.83193 3.11287 0.01889 -2.84910 0.28942 -0.02531 3.11321 1.41731 -0.71386 -2.78159 -1.06561 3.08641 1.01868 2.72820 0.65756 -1.46650 -1.07515 3.13740 1.01333 0.02016 -3.11847 -3.11345 -0.00745 -0.96069 2.23568 2.12149 -0.96532 3.09609 -0.00766 0.00320 -3.10055 -3.09963 0.05305 -0.01251 3.14018 3.10294 -0.03862 0.01442 -3.12714 0.00368 -3.13567 3.13416 -0.00519 -0.00751 3.13423 3.13405 -0.00739 0.00341 -3.14044 3.11874 -0.02511 -0.00150 3.13994 -3.11670 0.02474 2.77416 -1.42027 0.66154 -0.39452 1.69423 -2.50714 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.64445 2.68228 2.62359 2.04406 2.62877 2.04801 2.07212 2.05509 2.06097 2.06143 2.05479 2.07015 2.64602 2.64239 2.84983 2.05020 2.05022 2.06372 2.06983 2.06499 2.15420 1.84266 1.90173 1.80598 1.90390 1.82531 2.21039 2.16511 1.85712 2.03410 2.04200 2.00480 1.84118 2.22052 1.81193 2.24961 2.12662 2.08273 2.07257 1.94677 2.19419 2.14222 2.11156 2.20355 1.96746 2.09994 2.08987 2.09332 2.10402 2.08718 2.09198 1.94632 1.92336 1.87378 1.91495 1.90366 1.90076 1.87510 1.92302 1.94431 1.90268 1.90737 1.91062 2.06078 2.10706 2.11504 2.11716 2.08044 2.08559 2.11183 2.08349 2.08787 1.94691 1.93034 1.94336 1.87741 1.88918 1.87370 3.19842 3.11114 0.66365 -2.86079 2.94843 -0.57600 -1.34177 1.41699 3.10332 -0.71110 0.70653 -3.10788 -1.21628 1.25249 -0.35723 2.83199 3.11288 0.01891 -2.84916 0.28934 -0.02532 3.11318 1.41730 -0.71386 -2.78159 -1.06568 3.08635 1.01861 2.72798 0.65734 -1.46671 -1.07532 3.13723 1.01317 0.02016 -3.11845 -3.11344 -0.00743 -0.96062 2.23576 2.12153 -0.96527 3.09607 -0.00769 0.00321 -3.10056 -3.09964 0.05305 -0.01253 3.14016 3.10294 -0.03862 0.01443 -3.12712 0.00369 -3.13566 3.13416 -0.00518 -0.00751 3.13423 3.13404 -0.00739 0.00341 -3.14043 3.11877 -0.02508 -0.00151 3.13993 -3.11673 0.02470 2.77468 -1.41973 0.66207 -0.39398 1.69480 -2.50659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001394 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.136893e-09 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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7286 1.4426 1.4426 1.7961 1.6508 1.4016 1.3944 1.4725 1.4716 1.3179 1.3527 1.1545 1.4688 1.3827 1.3999 1.3994 1.4194 1.3883 1.0817 1.3911 1.0838 1.0965 1.0875 1.0906 1.0909 1.0873 1.0955 1.4002 1.3983 1.5081 1.0849 1.0849 1.0921 1.0953 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 123.4267 105.5753 108.9613 103.4747 109.0864 104.582 126.6462 124.0513 106.4047 116.5461 116.9962 114.8651 105.4921 127.2259 103.8159 128.8937 121.8462 119.3318 118.7494 111.5416 125.7171 122.7411 120.9837 126.2537 112.7271 120.3175 119.741 119.9385 120.5514 119.5869 119.8617 111.5162 110.2003 107.3595 109.7185 109.0714 108.9055 107.4356 110.1808 111.4013 109.0154 109.2835 109.4705 118.0741 120.7261 121.1822 121.3039 119.2006 119.4953 120.9987 119.3749 119.6264 111.5496 110.6004 111.3471 107.5669 108.2423 107.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 4 -1 183.2552 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 38.0158 -163.9219 168.9239 -33.0139 -76.8855 81.1768 177.8006 -40.7527 40.4731 -178.0802 -69.696 71.7507 -20.4702 162.2575 178.3546 1.0823 -163.2416 16.5823 -1.4499 178.374 81.2056 -40.9009 -159.3734 -61.055 176.8385 58.366 156.3142 37.6756 -84.0245 -61.6015 179.7599 58.0598 1.155 -178.675 -178.3876 -0.4268 -55.0433 128.0951 121.5527 -55.3089 177.3929 -0.439 0.1836 -177.6484 -177.5958 3.0396 -0.7165 179.9189 177.7853 -2.2127 0.8261 -179.172 0.2107 -179.6605 179.5741 -0.2971 -0.4304 179.5783 179.5676 -0.4236 0.1952 -179.934 178.6905 -1.4387 -0.0859 179.9054 -178.5739 1.4173 158.9474 -81.3757 37.9033 -22.6045 97.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452833552 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2977,-3.2778,.0996;-1.5922,1.3562,-.4551;-.4778,2.1756,-.8249;-2.8296,1.3337,-1.1768;-1.0201,-.2971,-.5762;-1.9021,1.5612,1.1292;-1.1909,-2.5066,-.4463;-4.3688,-1.4456,-1.1122;.2444,-.7734,-.2733;1.4849,-.0088,-.1267;-1.8417,-1.3973,-.6572;.0765,-2.134,-.2079;2.027,.7174,-1.1853;2.2004,-.0929,1.0624;-3.0695,.8945,1.6895;-.7764,1.6998,2.0414;3.9632,1.2835,.1505;3.2451,1.3529,-1.0425;3.4195,.5522,1.1994;5.2927,1.9656,.2794;-3.2352,-1.3763,-.9278;1.4991,.7752,-2.1271;1.8037,-.6691,1.8889;-2.8605,-.1436,1.9655;-3.9063,.9201,.9982;-3.3605,1.4356,2.5882;-1.1166,2.266,2.9072;.0397,2.2469,1.5791;-.406,.7296,2.3847;3.6513,1.9095,-1.8784;3.9577,.4762,2.1361;5.6871,1.8934,1.2918;6.028,1.5201,-.3926;5.2236,3.0237,.0244; 0.000000 5.489424 0.000000 5.809196 1.431723 0.000000 6.319077 1.432711 2.522600 0.000000 3.835883 1.753681 2.543622 2.508893 0.000000 5.891953 1.627349 2.494984 2.495973 2.672009 0.000000 2.661972 3.883673 4.751302 4.238803 2.219937 4.419868 0.000000 6.077418 3.998955 5.323062 3.177711 3.580473 4.488756 3.415866 0.000000 2.742400 2.818029 3.085813 3.834810 1.384775 3.467677 2.257003 4.736750 0.000000 3.282205 3.382260 3.018484 4.639012 2.561356 3.938837 3.674444 6.107506 1.464625 0.000000 3.737034 2.772195 3.828013 2.950319 1.375503 3.456525 1.303343 2.568143 2.210982 3.643634 0.000000 1.701261 3.876505 4.388654 4.627043 2.170827 4.399657 1.342412 4.588285 1.372463 2.550830 2.103397 0.000000 4.259654 3.746895 2.920594 4.895531 3.268784 4.637515 4.614680 6.752003 2.496369 1.393435 4.440446 3.590284 0.000000 3.447500 4.334333 3.985079 5.687749 3.619189 4.423941 4.427536 7.050717 2.464372 1.390311 4.582268 3.207851 2.395560 0.000000 6.245695 2.644850 3.831523 2.909694 3.279221 1.456434 4.433777 3.874702 4.197172 4.985748 3.502390 4.761194 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7.561565 5.764981 2.152568 1.084921 3.385969 2.727857 7.682250 2.457501 4.942655 7.696550 8.019869 8.212695 6.597184 4.832405 5.872700 0.000000 5.041014 6.242463 5.644734 7.665539 5.768415 6.103176 6.516891 9.197712 4.617918 3.400860 6.756229 5.244980 3.864929 2.143083 7.097744 4.908650 2.152255 3.387153 1.084930 2.737671 8.089893 4.946584 2.462896 6.853701 7.996428 7.440186 5.428099 4.359300 4.410994 4.288711 0.000000 7.083563 7.397371 6.381854 8.787923 7.287058 7.459612 8.431439 10.855270 6.288235 4.846445 8.479106 7.162117 4.576598 4.053789 8.700188 6.328985 2.162575 3.413364 2.674489 1.092075 9.766453 5.518119 4.738798 8.693183 9.517659 9.010156 6.768873 5.463290 6.190209 3.746361 2.452770 0.000000 6.816247 7.647294 6.580974 8.946949 7.314904 8.059991 8.323121 10.892457 6.246532 4.814768 8.456426 7.029435 4.252125 4.333487 9.321628 7.144293 2.153210 2.989318 3.104066 1.095308 9.778988 5.050953 5.173292 9.260654 10.027095 9.809179 7.786286 6.266760 6.959869 3.054182 3.255125 1.764758 0.000000 7.525472 7.015575 5.780514 8.291645 7.104532 7.379585 8.532478 10.650306 6.292883 4.840321 8.396272 7.342497 4.083117 4.540131 8.756267 6.496075 2.160577 2.724410 3.368107 1.092746 9.602127 4.782014 5.471067 8.898541 9.426057 9.159934 7.038202 5.487825 6.577741 2.549638 3.678242 1.770268 1.762915 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6811,3.5383,.3863;1.3958,-1.557,-.4695;.1755,-2.1411,-.9702;2.6766,-1.7181,-1.1135;1.1302,.219,-.5047;1.5475,-1.9229,1.1331;1.682,2.3566,-.1082;4.6739,.7597,-.7206;-.0605,.893,-.2007;-1.42,.3371,-.1964;2.152,1.1633,-.4117;.3457,2.1953,.0255;-1.9582,-.3072,-1.3167;-2.2276,.5095,.9333;2.7689,-1.4471,1.804;.3264,-1.8575,1.9517;-4.0758,-.6184,-.1648;-3.2644,-.7771,-1.2949;-3.5347,.0337,.9475;-5.5023,-1.1077,-.1656;3.5348,.91,-.6079;-1.3486,-.4479,-2.1991;-1.8292,1.0184,1.8033;2.6838,-.3931,2.0941;3.6305,-1.5804,1.154;2.9051,-2.0535,2.7002;.4783,-2.5036,2.8175;-.5262,-2.2213,1.3833;.1283,-.8356,2.2932;-3.6612,-1.2786,-2.1712;-4.1417,.1717,1.8361;-5.8767,-1.2542,.8498;-6.1583,-.3821,-.6584;-5.5982,-2.053,-.7053; 0.3979479 0.2190533 0.1671189 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= 573 573 573 573 573 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.44D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 -2.22803750e+00 -1.24575360e+00 1.67461032e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 8 7 7 7 7 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 1 0.010170377 -0.010347340 0.002230661 -0.000186556 0.001286537 -0.000321499 0.011755727 0.007876148 -0.003462854 -0.011339121 0.001140979 -0.006304382 0.000651140 0.004931865 -0.004662053 -0.002223213 0.005486853 0.003751854 -0.001663382 -0.015489864 0.000619342 -0.008812308 -0.000135665 -0.001208440 0.009435658 0.003268337 0.002247394 -0.002181553 -0.001007617 -0.000371745 -0.018948935 0.000760997 -0.003509619 0.001770268 0.000564082 0.001213511 -0.002307266 0.000764668 -0.005035690 -0.001518902 -0.001768467 0.005216110 -0.007853355 -0.003156676 0.003773070 0.006797915 0.001637121 0.005999143 0.002197217 0.001758105 0.000088582 0.001502076 0.002403435 -0.004286024 0.001909862 -0.001133047 0.004681335 0.003090196 0.001557710 0.001025005 0.006415374 -0.000509921 0.000952903 -0.001492447 0.000547952 -0.000214828 -0.000551052 -0.000713477 0.000378793 0.001425853 -0.001836871 -0.000347272 0.000077231 0.000166897 -0.002287079 -0.000083432 0.001159032 0.001502845 -0.000934569 0.000960937 0.001257030 0.000248610 0.000209734 -0.002174824 0.000028822 -0.001952536 -0.000371875 0.000602945 0.000792022 -0.000900187 0.000725006 -0.000068942 0.001135295 0.000475756 -0.000316198 0.001943008 0.001287665 -0.000963203 -0.001672995 -0.000471603 0.002126414 -0.000884515 0.018948935 0.004320980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1731.27131402933 -1731.27131574537 -0.000001716038 -1731.27131567091 0.000000074458 -1731.27131577862 -0.000000107705 -1731.27131577928 -0.000000000662 -1731.27131578002 -0.000000000744 -1731.27131578006 -0.000000000042 -1731.27131578006 0.000000000009 -1731.27131578015 -0.000000000093 -1731.27131578008 0.000000000066 -1731.27131578 10 1.726121067260e+03 -8.170797259006e+03 2.663745270383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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) PT193028.800S 2022-06-15T14:59:00.000 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 Cl S O O N N N N 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 H 0.447003 0.434821 -0.081026 -0.044467 -0.119002 -0.211754 0.101216 -0.186351 0.922576 0.138140 1.160690 -0.753899 0.126368 -0.245944 -0.407243 -0.449416 0.520575 -0.368858 -1.138927 -0.474247 -1.428021 0.130919 0.122824 0.178278 0.212529 0.162495 0.164977 0.207521 0.168051 0.126096 0.119058 0.138064 0.168049 0.158903 -0.00000 -101.57355 -89.12724 -19.16847 -19.16698 -14.42713 -14.39928 -14.35068 -14.33353 -10.29887 -10.27861 -10.26080 -10.24026 -10.23875 -10.23099 -10.21378 -10.20629 -10.20030 -10.19776 -10.19322 -10.19116 -10.18453 -9.48814 -8.18657 -7.25306 -7.24283 -7.24240 -6.15000 -6.14846 -6.14813 -1.18449 -1.07133 -1.06886 -0.98921 -0.93697 -0.92957 -0.89353 -0.87582 -0.81919 -0.78260 -0.77106 -0.76421 -0.75939 -0.72152 -0.69074 -0.65065 -0.63947 -0.62572 -0.59995 -0.59162 -0.56298 -0.54595 -0.53406 -0.52422 -0.50739 -0.49777 -0.48523 -0.48283 -0.48055 -0.47188 -0.45294 -0.44713 -0.44519 -0.44412 -0.43979 -0.42621 -0.40876 -0.40617 -0.39395 -0.38684 -0.38509 -0.38089 -0.37944 -0.37217 -0.37058 -0.36414 -0.36316 -0.35121 -0.33574 -0.33081 -0.32517 -0.30610 -0.28084 -0.27645 -0.24831 -0.08067 -0.04153 -0.03560 -0.02219 -0.01786 -0.00506 -0.00444 0.00293 0.00625 0.00862 0.01371 0.02169 0.02259 0.02948 0.03068 0.03651 0.03843 0.04394 0.04736 0.04958 0.05084 0.05812 0.06218 0.06718 0.06866 0.07244 0.07497 0.07840 0.08399 0.08517 0.09112 0.09371 0.09668 0.09910 0.10180 0.10589 0.10943 0.11316 0.11454 0.11966 0.12299 0.12499 0.12739 0.13498 0.13713 0.13977 0.14314 0.14811 0.15091 0.15411 0.15502 0.15861 0.16563 0.16875 0.16989 0.17461 0.17599 0.17771 0.18041 0.18386 0.18748 0.19115 0.19511 0.19723 0.20246 0.20488 0.21042 0.21412 0.21697 0.22005 0.22474 0.22568 0.22734 0.23208 0.23730 0.23815 0.24293 0.24502 0.24833 0.24962 0.25419 0.25761 0.26167 0.26472 0.26633 0.27000 0.27298 0.27445 0.27874 0.28027 0.28548 0.28676 0.29087 0.29678 0.29943 0.30272 0.30572 0.30981 0.31231 0.32074 0.32199 0.32762 0.33161 0.33388 0.33798 0.34311 0.34760 0.35163 0.35693 0.36330 0.36912 0.37250 0.38464 0.39121 0.39664 0.40349 0.40724 0.41112 0.41788 0.42646 0.42879 0.44506 0.45305 0.45719 0.46643 0.47120 0.48331 0.49002 0.49434 0.50626 0.51928 0.52415 0.52789 0.53852 0.54673 0.55164 0.55680 0.56264 0.56471 0.57348 0.58307 0.59193 0.59506 0.59797 0.60724 0.60880 0.61643 0.62191 0.62332 0.63329 0.64364 0.65607 0.66246 0.66714 0.67199 0.67630 0.68079 0.68401 0.69277 0.69522 0.70010 0.70641 0.71179 0.71365 0.72012 0.72308 0.73348 0.73452 0.74440 0.74948 0.75938 0.77095 0.77212 0.78076 0.78792 0.80393 0.81414 0.83466 0.84153 0.84367 0.84982 0.85278 0.86333 0.86925 0.87721 0.88229 0.88426 0.89048 0.90135 0.91148 0.91363 0.92027 0.93211 0.93973 0.94882 0.95411 0.96217 0.96700 0.97189 0.97741 0.98357 0.99787 1.00413 1.00696 1.01603 1.01764 1.02087 1.02949 1.05152 1.05362 1.05802 1.06271 1.06698 1.07854 1.08554 1.10875 1.11520 1.12008 1.14004 1.15598 1.16383 1.17031 1.17958 1.18032 1.19077 1.20148 1.21714 1.23343 1.24028 1.25127 1.26913 1.28203 1.30268 1.31095 1.33046 1.33899 1.34111 1.35560 1.36523 1.37312 1.38701 1.40307 1.41380 1.42482 1.43534 1.44800 1.45797 1.46644 1.48702 1.49390 1.50480 1.51441 1.52486 1.53049 1.53140 1.53868 1.54638 1.55334 1.56709 1.57586 1.57690 1.58723 1.59452 1.59821 1.62012 1.62729 1.64089 1.65786 1.65994 1.66374 1.67100 1.67624 1.67948 1.70184 1.71516 1.72344 1.74642 1.74941 1.77019 1.77690 1.79090 1.80170 1.80359 1.81332 1.82782 1.84127 1.85193 1.86531 1.87387 1.88841 1.91894 1.92587 1.93432 1.93871 1.94552 1.96715 1.98017 1.98570 1.99944 2.03496 2.03732 2.04500 2.06087 2.06502 2.07282 2.07477 2.09240 2.09562 2.09863 2.11267 2.11874 2.14949 2.15684 2.16953 2.18070 2.21157 2.21905 2.23576 2.26302 2.28746 2.30645 2.32343 2.35109 2.37304 2.37531 2.40526 2.41109 2.41524 2.42024 2.42736 2.42893 2.43970 2.44988 2.49873 2.50951 2.52240 2.53080 2.53529 2.54033 2.54917 2.56530 2.57246 2.57570 2.58283 2.60375 2.60867 2.60923 2.63320 2.64828 2.67599 2.68452 2.69347 2.70089 2.71368 2.72029 2.72545 2.73370 2.73679 2.74107 2.75010 2.76223 2.76879 2.78132 2.79656 2.81231 2.82258 2.82905 2.83251 2.84564 2.85038 2.86204 2.87289 2.88476 2.88718 2.89919 2.92057 2.92451 2.93426 2.95062 2.96355 2.97655 2.99140 3.00090 3.01573 3.02716 3.04563 3.06789 3.08136 3.11368 3.12410 3.15212 3.16472 3.18070 3.19882 3.22412 3.29797 3.35751 3.37683 3.43430 3.44658 3.47361 3.49246 3.50686 3.58020 3.58597 3.59978 3.63650 3.64570 3.69371 3.74514 3.74972 3.76460 3.78962 3.79652 3.80878 3.81285 3.87022 3.94009 3.96192 3.98474 4.00780 4.03406 4.05858 4.14168 4.15281 4.25363 4.37107 4.39753 4.49881 4.51259 4.64409 4.72717 4.76877 4.83612 5.03499 5.05374 5.07735 5.12648 5.16044 5.23950 5.33672 8.21989 9.80770 17.33089 17.40598 17.58877 23.62074 23.72296 23.80542 23.90362 23.91699 23.92499 23.94776 23.97140 24.01651 24.07150 24.09321 24.17366 24.49461 25.88360 26.16374 26.76796 35.42524 35.46529 35.66524 35.88946 49.86272 49.89942 189.34560 215.80595 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 Cl S O O N N N N 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 H 0.514120 0.395297 -0.098369 -0.050702 -0.071773 -0.181795 0.089230 -0.171600 0.743089 0.249611 1.165974 -0.604052 0.014391 -0.580237 -0.409770 -0.442463 0.583308 -0.318199 -0.867687 -0.549438 -1.492427 0.136308 0.128693 0.179964 0.213270 0.164073 0.166612 0.208218 0.173461 0.125388 0.121532 0.141277 0.175151 0.149542 -0.00000 -2.25923163e+00 -1.12890156e+00 1.70944707e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7424 -2.8694 4.3450 7.7516 -148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619 -6.6104 -6.8038 13.4141 -3.4076 10.4545 -6.4619 -178.6896 -28.4844 12.3067 -12.5333 -42.4128 40.2723 -0.3522 -14.2609 15.9219 -19.0150 -5956.2963 -2575.8120 -859.4722 -75.5089 165.7098 -96.1323 -13.4016 25.1037 -12.6521 -1382.5117 -1047.9867 -547.4326 1.4231 22.9056 -19.6558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1731.2713158 3.627E-9 4.353E-6 -2.9936651,-6.2684413,9.2621064,-1.9190739,-9.4250881,2.2315238 C01 [X(C13H13Cl1N4O2S1)] 1.9336492 1.3484246 1.9348146 0.000000669 -0.000001798 0.000001352 0.000002929 0.000004020 -0.000007586 -0.000000525 0.000001804 0.000000267 -0.000000735 0.000003505 0.000002045 0.000005323 -0.000024455 -0.000001564 -0.000002280 -0.000002191 0.000010402 0.000011881 -0.000007244 0.000004398 0.000001033 0.000000740 0.000000302 -0.000013981 0.000002519 0.000005386 0.000000422 0.000000943 0.000000415 -0.000003681 0.000021277 -0.000003598 -0.000003551 0.000001519 -0.000005363 0.000000521 -0.000001916 0.000000980 0.000001265 0.000000919 -0.000000871 0.000001203 0.000001422 -0.000003839 0.000001248 0.000002760 -0.000003383 -0.000001459 -0.000003218 0.000001091 -0.000000011 -0.000001286 0.000001650 -0.000000514 0.000000596 -0.000001146 0.000002657 -0.000000560 0.000001033 0.000002391 -0.000000230 -0.000000260 -0.000000117 -0.000000537 0.000000217 -0.000000466 -0.000000190 -0.000000340 -0.000000986 0.000002051 -0.000000983 0.000000357 0.000000459 -0.000000217 -0.000000373 0.000000388 -0.000001300 -0.000000309 0.000000811 -0.000000978 -0.000000956 -0.000000801 -0.000000230 -0.000001399 0.000001935 -0.000000711 0.000000614 -0.000001051 0.000000423 0.000000156 -0.000000229 0.000000351 -0.000000348 -0.000000497 -0.000000146 -0.000001146 -0.000000054 0.000001302 0.000000168 -0.000001412 0.000000904 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2483,-3.3614,.21;-1.5746,1.3876,-.4869;-.4371,2.1921,-.861;-2.8218,1.3889,-1.2118;-1.0211,-.3167,-.6094;-1.8836,1.6097,1.1195;-1.2404,-2.5375,-.3838;-4.4086,-1.396,-1.1158;.2423,-.8131,-.2604;1.49,-.0503,-.1233;-1.8789,-1.4153,-.6483;.0407,-2.1761,-.1433;1.9846,.7494,-1.1605;2.2428,-.1724,1.05;-3.0505,.8997,1.6695;-.7217,1.6808,2.0197;3.9471,1.3097,.1597;3.1927,1.4178,-1.015;3.4512,.5026,1.1883;5.2718,2.018,.2927;-3.2695,-1.3713,-.9294;1.4165,.854,-2.075;1.8792,-.7987,1.8563;-2.8128,-.1455,1.9011;-3.8801,.9405,.9675;-3.3395,1.4114,2.5882;-1.0306,2.2313,2.9094;.0939,2.2148,1.5381;-.3813,.6816,2.3127;3.5563,2.0371,-1.8282;4.016,.3997,2.1089;5.5532,2.1493,1.3397;6.0669,1.4426,-.1937;5.2457,3.0026,-.1807; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization cyazofamid CONF2 gas EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2483,-3.3614,.21;-1.5746,1.3876,-.4869;-.4371,2.1921,-.861;-2.8218,1.3889,-1.2118;-1.0211,-.3167,-.6094;-1.8836,1.6097,1.1195;-1.2404,-2.5375,-.3838;-4.4086,-1.396,-1.1158;.2423,-.8131,-.2604;1.49,-.0503,-.1233;-1.8789,-1.4153,-.6483;.0407,-2.1761,-.1433;1.9846,.7494,-1.1605;2.2428,-.1724,1.05;-3.0505,.8996,1.6695;-.7217,1.6808,2.0197;3.9471,1.3097,.1597;3.1927,1.4178,-1.015;3.4512,.5026,1.1883;5.2718,2.018,.2927;-3.2695,-1.3713,-.9294;1.4165,.854,-2.075;1.8792,-.7987,1.8563;-2.8128,-.1455,1.9011;-3.8801,.9405,.9675;-3.3395,1.4114,2.5882;-1.0306,2.2313,2.9094;.0939,2.2148,1.5381;-.3813,.6816,2.3127;3.5563,2.0371,-1.8282;4.016,.3997,2.1089;5.5532,2.1493,1.3397;6.0669,1.4426,-.1937;5.2457,3.0026,-.1807; Optimization cyazofamid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 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 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/gas/CONF2/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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7286 1.4426 1.4426 1.7961 1.6508 1.4016 1.3944 1.4725 1.4716 1.3179 1.3527 1.1545 1.4688 1.3827 1.3999 1.3994 1.4194 1.3883 1.0817 1.3911 1.0838 1.0965 1.0875 1.0906 1.0909 1.0873 1.0955 1.4002 1.3983 1.5081 1.0849 1.0849 1.0921 1.0953 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 123.4267 105.5753 108.9613 103.4747 109.0864 104.582 126.6462 124.0513 106.4047 116.5461 116.9962 114.8651 105.4921 127.2259 103.8159 128.8937 121.8462 119.3318 118.7494 111.5416 125.7171 122.7411 120.9837 126.2537 112.7271 120.3175 119.741 119.9385 120.5514 119.5869 119.8617 111.5162 110.2003 107.3595 109.7185 109.0714 108.9055 107.4356 110.1808 111.4013 109.0154 109.2835 109.4705 118.0741 120.7261 121.1822 121.3039 119.2006 119.4953 120.9987 119.3749 119.6264 111.5496 110.6004 111.3471 107.5669 108.2423 107.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 21 21 11 11 4 4 -1 -2 183.2552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2566 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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 38.0158 -163.9219 168.9239 -33.0139 -76.8855 81.1768 177.8006 -40.7527 40.4731 -178.0802 -69.696 71.7507 -20.4702 162.2575 178.3546 1.0823 -163.2416 16.5823 -1.4499 178.374 81.2056 -40.9009 -159.3734 -61.055 176.8385 58.366 156.3142 37.6756 -84.0245 -61.6015 179.7599 58.0598 1.155 -178.675 -178.3876 -0.4268 -55.0433 128.0951 121.5527 -55.3089 177.3929 -0.439 0.1836 -177.6484 -177.5958 3.0396 -0.7165 179.9189 177.7853 -2.2127 0.8261 -179.172 0.2107 -179.6605 179.5741 -0.2971 -0.4304 179.5783 179.5676 -0.4236 0.1952 -179.934 178.6905 -1.4387 -0.0859 179.9054 -178.5739 1.4173 158.9474 -81.3757 37.9033 -22.6045 97.0724 -143.6486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00221 0.00245 0.00352 0.00454 0.00858 0.01003 0.01054 0.01528 0.01654 0.01712 0.01985 0.02062 0.02237 0.02299 0.02495 0.02536 0.02685 0.02800 0.03069 0.04183 0.05321 0.05622 0.05874 0.06064 0.06099 0.06134 0.06230 0.07906 0.08833 0.10198 0.11604 0.11803 0.12035 0.12180 0.12292 0.12463 0.12786 0.12846 0.13552 0.13819 0.14499 0.14681 0.16398 0.16967 0.17156 0.17259 0.17526 0.17934 0.18343 0.18806 0.19071 0.19272 0.19443 0.19702 0.19808 0.20099 0.20781 0.22622 0.25005 0.27196 0.28100 0.28955 0.31086 0.31803 0.32501 0.32802 0.33194 0.33492 0.33531 0.33807 0.34043 0.34253 0.34917 0.35258 0.35342 0.35532 0.35646 0.35778 0.36162 0.36295 0.36483 0.37556 0.41204 0.41435 0.42400 0.42812 0.45816 0.46271 0.46380 0.50504 0.55580 0.56525 0.64517 0.65638 1.22735 Angle between quadratic step and forces= 82.60 degrees. 1 2 0.00033881 0.00000008 0.00000007 0.00000000 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 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 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 3.26662 2.72603 2.72606 3.39416 3.11965 2.64859 2.63507 2.78257 2.78091 2.49044 2.55615 2.18176 2.77571 2.61302 2.64550 2.64445 2.68229 2.62360 2.04406 2.62877 2.04801 2.07213 2.05509 2.06097 2.06143 2.05479 2.07016 2.64602 2.64240 2.84983 2.05020 2.05022 2.06372 2.06983 2.06499 2.15420 1.84264 1.90173 1.80597 1.90392 1.82530 2.21039 2.16510 1.85711 2.03411 2.04197 2.00477 1.84118 2.22051 1.81193 2.24962 2.12662 2.08273 2.07257 1.94677 2.19418 2.14224 2.11156 2.20354 1.96746 2.09994 2.08987 2.09332 2.10402 2.08719 2.09198 1.94632 1.92336 1.87378 1.91495 1.90366 1.90076 1.87510 1.92302 1.94432 1.90268 1.90736 1.91062 2.06078 2.10707 2.11503 2.11715 2.08044 2.08559 2.11183 2.08348 2.08787 1.94691 1.93034 1.94337 1.87740 1.88918 1.87371 3.19841 3.11117 0.66350 -2.86098 2.94828 -0.57620 -1.34190 1.41680 3.10321 -0.71127 0.70639 -3.10809 -1.21642 1.25229 -0.35727 2.83193 3.11287 0.01889 -2.84910 0.28942 -0.02531 3.11321 1.41731 -0.71386 -2.78159 -1.06561 3.08641 1.01868 2.72820 0.65756 -1.46650 -1.07515 3.13740 1.01333 0.02016 -3.11847 -3.11345 -0.00745 -0.96069 2.23568 2.12149 -0.96532 3.09609 -0.00766 0.00320 -3.10055 -3.09963 0.05305 -0.01251 3.14018 3.10294 -0.03862 0.01442 -3.12714 0.00368 -3.13567 3.13416 -0.00519 -0.00751 3.13423 3.13405 -0.00739 0.00341 -3.14044 3.11874 -0.02511 -0.00150 3.13994 -3.11670 0.02474 2.77416 -1.42027 0.66154 -0.39452 1.69423 -2.50714 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00009 0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00023 0.00023 0.00023 0.00023 0.00021 0.00021 0.00016 0.00027 0.00018 0.00028 0.00020 0.00030 -0.00006 0.00005 -0.00006 0.00005 -0.00003 -0.00008 -0.00003 -0.00009 -0.00001 -0.00001 -0.00001 -0.00011 -0.00012 -0.00011 -0.00025 -0.00025 -0.00024 -0.00017 -0.00017 -0.00016 0.00001 0.00006 -0.00000 0.00003 0.00009 0.00012 -0.00004 -0.00001 -0.00002 -0.00005 0.00009 0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00066 0.00069 0.00067 0.00069 0.00072 0.00071 0.00001 -0.00000 -0.00000 0.00009 0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00023 0.00023 0.00023 0.00023 0.00021 0.00021 0.00016 0.00027 0.00018 0.00028 0.00020 0.00030 -0.00006 0.00005 -0.00006 0.00005 -0.00003 -0.00008 -0.00003 -0.00009 -0.00001 -0.00001 -0.00001 -0.00011 -0.00012 -0.00011 -0.00025 -0.00025 -0.00024 -0.00017 -0.00017 -0.00016 0.00001 0.00006 -0.00000 0.00003 0.00009 0.00012 -0.00004 -0.00001 -0.00002 -0.00005 0.00009 0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00066 0.00069 0.00067 0.00069 0.00072 0.00071 3.26663 2.72603 2.72606 3.39426 3.11966 2.64855 2.63503 2.78256 2.78089 2.49047 2.55613 2.18176 2.77572 2.61302 2.64551 2.64444 2.68228 2.62359 2.04406 2.62877 2.04801 2.07212 2.05509 2.06097 2.06143 2.05479 2.07015 2.64603 2.64239 2.84983 2.05020 2.05022 2.06372 2.06983 2.06499 2.15420 1.84266 1.90174 1.80596 1.90390 1.82530 2.21037 2.16511 1.85713 2.03409 2.04201 2.00482 1.84118 2.22051 1.81193 2.24961 2.12661 2.08274 2.07257 1.94676 2.19420 2.14222 2.11156 2.20355 1.96745 2.09994 2.08987 2.09332 2.10402 2.08718 2.09198 1.94632 1.92336 1.87379 1.91495 1.90365 1.90075 1.87510 1.92301 1.94432 1.90268 1.90736 1.91062 2.06078 2.10705 2.11505 2.11716 2.08044 2.08559 2.11182 2.08349 2.08787 1.94691 1.93035 1.94336 1.87741 1.88918 1.87370 3.19842 3.11114 0.66373 -2.86075 2.94851 -0.57597 -1.34170 1.41701 3.10337 -0.71100 0.70657 -3.10780 -1.21623 1.25259 -0.35733 2.83197 3.11282 0.01894 -2.84913 0.28933 -0.02534 3.11312 1.41729 -0.71387 -2.78160 -1.06573 3.08630 1.01856 2.72795 0.65732 -1.46674 -1.07531 3.13724 1.01318 0.02016 -3.11841 -3.11345 -0.00742 -0.96060 2.23580 2.12145 -0.96533 3.09607 -0.00771 0.00329 -3.10049 -3.09962 0.05306 -0.01253 3.14015 3.10293 -0.03862 0.01444 -3.12711 0.00369 -3.13566 3.13417 -0.00518 -0.00751 3.13424 3.13404 -0.00740 0.00342 -3.14042 3.11878 -0.02506 -0.00152 3.13992 -3.11675 0.02468 2.77481 -1.41959 0.66221 -0.39383 1.69495 -2.50643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001515 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.621233e-09 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 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7286 1.4426 1.4426 1.7961 1.6508 1.4016 1.3944 1.4725 1.4716 1.3179 1.3527 1.1545 1.4688 1.3827 1.3999 1.3994 1.4194 1.3883 1.0817 1.3911 1.0838 1.0965 1.0875 1.0906 1.0909 1.0873 1.0955 1.4002 1.3983 1.5081 1.0849 1.0849 1.0921 1.0953 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 123.4267 105.5753 108.9613 103.4747 109.0864 104.582 126.6462 124.0513 106.4047 116.5461 116.9962 114.8651 105.4921 127.2259 103.8159 128.8937 121.8462 119.3318 118.7494 111.5416 125.7171 122.7411 120.9837 126.2537 112.7271 120.3175 119.741 119.9385 120.5514 119.5869 119.8617 111.5162 110.2003 107.3595 109.7185 109.0714 108.9055 107.4356 110.1808 111.4013 109.0154 109.2835 109.4705 118.0741 120.7261 121.1822 121.3039 119.2006 119.4953 120.9987 119.3749 119.6264 111.5496 110.6004 111.3471 107.5669 108.2423 107.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 4 -1 183.2552 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 38.0158 -163.9219 168.9239 -33.0139 -76.8855 81.1768 177.8006 -40.7527 40.4731 -178.0802 -69.696 71.7507 -20.4702 162.2575 178.3546 1.0823 -163.2416 16.5823 -1.4499 178.374 81.2056 -40.9009 -159.3734 -61.055 176.8385 58.366 156.3142 37.6756 -84.0245 -61.6015 179.7599 58.0598 1.155 -178.675 -178.3876 -0.4268 -55.0433 128.0951 121.5527 -55.3089 177.3929 -0.439 0.1836 -177.6484 -177.5958 3.0396 -0.7165 179.9189 177.7853 -2.2127 0.8261 -179.172 0.2107 -179.6605 179.5741 -0.2971 -0.4304 179.5783 179.5676 -0.4236 0.1952 -179.934 178.6905 -1.4387 -0.0859 179.9054 -178.5739 1.4173 158.9474 -81.3757 37.9033 -22.6045 97.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2049.7055410092 34 34 34 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 -0.0459354261 0.000000 5.568443 0.000000 5.901636 1.442554 0.000000 6.415064 1.442570 2.540605 0.000000 3.884837 1.796114 2.588122 2.552358 0.000000 5.945475 1.650848 2.520686 2.522648 2.728434 0.000000 2.687978 3.940597 4.820955 4.313103 2.242929 4.457874 0.000000 6.133657 4.021955 5.358410 3.206777 3.591229 4.517402 3.446225 0.000000 2.779770 2.862787 3.139067 3.891377 1.401573 3.506274 2.277476 4.764744 0.000000 3.336679 3.404565 3.047290 4.674103 2.571529 3.959972 3.702573 6.131067 1.468845 0.000000 3.782006 2.824038 3.890712 3.011720 1.394420 3.503755 1.317883 2.572627 2.238913 3.672690 0.000000 1.728620 3.927734 4.452467 4.695205 2.191350 4.430602 1.352658 4.620726 1.382749 2.572934 2.125749 0.000000 4.395366 3.678148 2.834754 4.849002 3.236413 4.571851 4.669830 6.743764 2.507451 1.399941 4.458162 3.656752 0.000000 3.444487 4.400878 4.052717 5.762214 3.664334 4.495345 4.447670 7.101374 2.475800 1.399381 4.627924 3.207467 2.408864 0.000000 6.226269 2.658241 3.860471 2.931459 3.285027 1.472475 4.393843 3.856526 4.183345 4.973137 3.479081 4.722482 5.777827 5.436135 0.000000 5.707883 2.663911 2.939541 3.865000 3.315434 1.471592 4.882558 5.735167 3.513951 3.532785 4.247792 4.487255 4.278474 3.628052 2.481137 0.000000 5.394976 5.559902 4.587084 6.906830 5.283881 5.916768 6.481219 8.875022 4.290503 2.822578 6.482374 5.244281 2.430683 2.427742 7.170281 5.039296 0.000000 5.303047 4.796557 3.714710 6.017786 4.574841 5.510204 5.974536 8.106083 3.775116 2.418590 5.820890 4.859118 1.388348 2.774028 6.815596 4.959973 1.400216 0.000000 4.554192 5.371038 4.708832 6.774693 4.889238 5.448976 5.807304 8.407817 3.758600 2.423303 5.955018 4.536536 2.780038 1.391084 6.531570 4.415062 1.398298 2.399727 0.000000 6.718170 6.919385 5.826912 8.256204 6.772376 7.214622 7.976135 10.361008 5.798035 4.330464 7.987884 6.718996 3.811389 3.813991 8.509214 6.246488 1.508063 2.528369 2.532414 0.000000 5.066530 3.268057 4.552467 2.810538 2.504003 3.873652 2.403113 1.154536 3.618291 5.004784 1.419407 3.496192 5.670674 5.978370 3.458239 4.950155 7.775172 7.038968 7.291412 9.270119 0.000000 4.797886 3.428310 2.588462 4.358225 3.075765 4.654759 4.628349 6.317833 2.729660 2.152267 4.247974 3.847850 1.081672 3.391450 5.828982 4.692779 3.406670 2.143937 3.861683 4.671605 5.312560 0.000000 3.110582 4.711570 4.657657 6.024784 3.837149 4.527962 4.215801 6.980490 2.675803 2.151843 4.558157 3.045570 3.392437 1.083763 5.217382 3.597127 3.405871 3.857763 2.147313 4.678538 5.881945 4.289593 0.000000 5.449307 3.096083 4.328620 3.470482 3.089045 2.134220 3.662584 3.634851 3.801500 4.756179 2.997353 4.055311 5.761001 5.126812 1.096522 2.778866 7.130633 6.856654 6.337710 8.522262 3.118128 5.890260 4.737504 0.000000 6.736479 2.762321 4.094358 2.463823 3.498700 2.111097 4.570501 3.174715 4.645062 5.568543 3.487868 5.130224 6.241722 6.223697 1.087505 3.410362 7.877349 7.360870 7.347677 9.239762 3.052076 6.108827 6.081429 1.785975 0.000000 7.034448 3.545647 4.574943 3.835170 4.311170 2.077482 5.369549 4.769131 5.088433 5.728210 4.538591 5.635324 6.544989 6.003010 1.090620 2.692317 7.681245 7.460081 6.992825 8.932635 4.485733 6.683972 5.714456 1.781380 1.772202 0.000000 6.615041 3.541492 3.816987 4.571832 4.344465 2.077876 5.799107 6.385179 4.575623 4.555894 5.164759 5.467326 5.277465 4.466585 2.718495 1.090863 5.760854 5.822314 5.102737 6.827437 5.720783 5.720960 4.330965 3.137159 3.681879 2.471045 0.000000 5.847320 2.751099 2.457244 4.092065 3.501955 2.109965 5.296982 6.352506 3.524930 3.136863 4.674458 4.702136 3.606206 3.248821 3.410847 1.087349 4.191184 4.093451 3.784959 5.329242 5.501030 4.081119 3.517109 3.761865 4.212103 3.679162 1.773488 0.000000 4.839691 3.124060 3.515202 4.344891 3.153493 2.131238 4.286141 5.682497 3.040319 3.157688 3.925239 3.791581 4.202930 3.034663 2.754248 1.095483 4.874835 4.938472 3.998039 6.150097 4.802843 4.744800 2.740311 2.601141 3.757395 3.059348 1.783076 1.782273 0.000000 6.214905 5.342943 4.111828 6.440500 5.289453 6.201998 6.783898 8.702542 4.643760 3.396081 6.546232 5.740136 2.138754 3.858916 7.561565 5.764981 2.152568 1.084921 3.385969 2.727857 7.682250 2.457501 4.942655 7.696550 8.019869 8.212695 6.597184 4.832405 5.872700 0.000000 5.041014 6.242463 5.644734 7.665539 5.768415 6.103176 6.516891 9.197712 4.617918 3.400860 6.756229 5.244980 3.864929 2.143083 7.097744 4.908650 2.152255 3.387153 1.084930 2.737671 8.089893 4.946584 2.462896 6.853701 7.996428 7.440186 5.428099 4.359300 4.410994 4.288711 0.000000 7.083563 7.397371 6.381854 8.787923 7.287058 7.459612 8.431439 10.855270 6.288235 4.846445 8.479106 7.162117 4.576598 4.053789 8.700188 6.328985 2.162575 3.413364 2.674489 1.092075 9.766453 5.518119 4.738798 8.693183 9.517659 9.010156 6.768873 5.463290 6.190209 3.746361 2.452770 0.000000 6.816247 7.647294 6.580974 8.946949 7.314904 8.059991 8.323121 10.892457 6.246532 4.814768 8.456426 7.029435 4.252125 4.333487 9.321628 7.144293 2.153210 2.989318 3.104066 1.095308 9.778988 5.050953 5.173292 9.260654 10.027095 9.809179 7.786286 6.266760 6.959869 3.054182 3.255125 1.764758 0.000000 7.525472 7.015575 5.780514 8.291645 7.104532 7.379585 8.532478 10.650306 6.292883 4.840321 8.396272 7.342497 4.083117 4.540131 8.756267 6.496075 2.160577 2.724410 3.368107 1.092746 9.602127 4.782014 5.471067 8.898541 9.426057 9.159934 7.038202 5.487825 6.577741 2.549638 3.678242 1.770268 1.762915 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6811,3.5383,.3863;1.3958,-1.557,-.4695;.1755,-2.1411,-.9702;2.6766,-1.7181,-1.1135;1.1302,.219,-.5047;1.5475,-1.9229,1.1331;1.682,2.3566,-.1082;4.6739,.7597,-.7206;-.0605,.893,-.2007;-1.42,.3371,-.1964;2.152,1.1633,-.4117;.3457,2.1953,.0255;-1.9582,-.3072,-1.3167;-2.2276,.5095,.9333;2.7689,-1.4471,1.804;.3264,-1.8575,1.9517;-4.0758,-.6184,-.1648;-3.2644,-.7771,-1.2949;-3.5347,.0337,.9475;-5.5023,-1.1077,-.1656;3.5348,.91,-.6079;-1.3486,-.4479,-2.1991;-1.8292,1.0184,1.8033;2.6838,-.3931,2.0941;3.6305,-1.5804,1.154;2.9051,-2.0535,2.7002;.4783,-2.5036,2.8175;-.5262,-2.2213,1.3833;.1283,-.8356,2.2932;-3.6612,-1.2786,-2.1712;-4.1417,.1717,1.8361;-5.8767,-1.2542,.8498;-6.1583,-.3821,-.6584;-5.5982,-2.053,-.7053; 0.3979479 0.2190533 0.1671189 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.44D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.27131578003 -1731.27131578016 -0.000000000138 -1731.27131578 2 1.726121067131e+03 -8.170797258732e+03 2.663745270238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10497 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= 820000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.46% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 3.74D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 1.03D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 3.89D+00 1.96D-01. 102 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 2.99D-02 1.16D-02. 102 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 8.99D-05 5.82D-04. 98 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 1.75D-07 2.82D-05. 50 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 2.50D-10 1.06D-06. 5 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 3.29D-13 4.24D-08. 1 vectors produced by pass 8 Test12= 3.95D-14 1.00D-09 XBig12= 4.54D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 664 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.586 13.919 195.504 -8.570 8.448 168.343 450.832 18.180 303.565 -24.257 31.512 285.622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69377.800S 2022-06-15T15:47:17.000 -101.57355 -89.12724 -19.16847 -19.16698 -14.42713 -14.39928 -14.35068 -14.33353 -10.29887 -10.27861 -10.26080 -10.24026 -10.23875 -10.23099 -10.21378 -10.20629 -10.20030 -10.19776 -10.19322 -10.19116 -10.18453 -9.48814 -8.18657 -7.25306 -7.24283 -7.24240 -6.15000 -6.14846 -6.14813 -1.18449 -1.07133 -1.06886 -0.98921 -0.93697 -0.92957 -0.89353 -0.87582 -0.81919 -0.78260 -0.77106 -0.76421 -0.75939 -0.72152 -0.69074 -0.65065 -0.63947 -0.62572 -0.59995 -0.59162 -0.56298 -0.54595 -0.53406 -0.52422 -0.50739 -0.49777 -0.48523 -0.48283 -0.48055 -0.47188 -0.45294 -0.44713 -0.44519 -0.44412 -0.43979 -0.42621 -0.40876 -0.40617 -0.39395 -0.38684 -0.38509 -0.38089 -0.37944 -0.37217 -0.37058 -0.36414 -0.36316 -0.35121 -0.33574 -0.33081 -0.32517 -0.30610 -0.28084 -0.27645 -0.24831 -0.08067 -0.04153 -0.03560 -0.02219 -0.01786 -0.00506 -0.00444 0.00293 0.00625 0.00862 0.01371 0.02169 0.02259 0.02948 0.03068 0.03651 0.03843 0.04394 0.04736 0.04958 0.05084 0.05812 0.06218 0.06718 0.06866 0.07244 0.07497 0.07840 0.08399 0.08517 0.09112 0.09371 0.09668 0.09910 0.10180 0.10589 0.10943 0.11316 0.11454 0.11966 0.12299 0.12499 0.12739 0.13498 0.13713 0.13977 0.14314 0.14811 0.15091 0.15411 0.15502 0.15861 0.16563 0.16875 0.16989 0.17461 0.17599 0.17771 0.18041 0.18386 0.18748 0.19115 0.19511 0.19723 0.20246 0.20488 0.21042 0.21412 0.21697 0.22005 0.22474 0.22568 0.22734 0.23208 0.23730 0.23815 0.24293 0.24502 0.24833 0.24962 0.25419 0.25761 0.26167 0.26472 0.26633 0.27000 0.27298 0.27445 0.27874 0.28027 0.28548 0.28676 0.29087 0.29678 0.29943 0.30272 0.30572 0.30981 0.31231 0.32074 0.32199 0.32762 0.33161 0.33388 0.33798 0.34311 0.34760 0.35163 0.35693 0.36330 0.36912 0.37250 0.38464 0.39121 0.39664 0.40349 0.40724 0.41112 0.41788 0.42646 0.42879 0.44506 0.45305 0.45719 0.46643 0.47120 0.48331 0.49002 0.49434 0.50626 0.51928 0.52415 0.52789 0.53852 0.54673 0.55164 0.55680 0.56264 0.56471 0.57348 0.58307 0.59193 0.59506 0.59797 0.60724 0.60880 0.61643 0.62191 0.62332 0.63329 0.64364 0.65607 0.66246 0.66714 0.67199 0.67630 0.68079 0.68401 0.69277 0.69522 0.70010 0.70641 0.71179 0.71365 0.72012 0.72308 0.73348 0.73452 0.74440 0.74948 0.75938 0.77095 0.77212 0.78076 0.78792 0.80393 0.81414 0.83466 0.84153 0.84367 0.84982 0.85278 0.86333 0.86925 0.87721 0.88229 0.88426 0.89048 0.90135 0.91148 0.91363 0.92027 0.93211 0.93973 0.94882 0.95411 0.96217 0.96700 0.97189 0.97741 0.98357 0.99787 1.00413 1.00696 1.01603 1.01764 1.02087 1.02949 1.05152 1.05362 1.05802 1.06271 1.06698 1.07854 1.08554 1.10875 1.11520 1.12008 1.14004 1.15598 1.16383 1.17031 1.17958 1.18032 1.19077 1.20148 1.21714 1.23343 1.24028 1.25127 1.26913 1.28203 1.30268 1.31095 1.33046 1.33899 1.34111 1.35560 1.36523 1.37312 1.38701 1.40307 1.41380 1.42482 1.43534 1.44800 1.45797 1.46644 1.48702 1.49390 1.50480 1.51441 1.52486 1.53049 1.53140 1.53868 1.54638 1.55334 1.56709 1.57586 1.57690 1.58723 1.59452 1.59821 1.62012 1.62729 1.64089 1.65786 1.65994 1.66374 1.67100 1.67624 1.67948 1.70184 1.71516 1.72344 1.74642 1.74941 1.77019 1.77690 1.79090 1.80170 1.80359 1.81332 1.82782 1.84127 1.85193 1.86531 1.87387 1.88841 1.91894 1.92587 1.93432 1.93871 1.94552 1.96715 1.98017 1.98570 1.99944 2.03496 2.03732 2.04500 2.06087 2.06502 2.07282 2.07477 2.09240 2.09562 2.09863 2.11267 2.11874 2.14949 2.15684 2.16953 2.18070 2.21157 2.21905 2.23576 2.26302 2.28746 2.30645 2.32343 2.35109 2.37304 2.37531 2.40526 2.41109 2.41524 2.42024 2.42736 2.42893 2.43970 2.44988 2.49873 2.50951 2.52240 2.53080 2.53529 2.54033 2.54917 2.56530 2.57246 2.57570 2.58283 2.60375 2.60867 2.60923 2.63320 2.64828 2.67599 2.68452 2.69347 2.70089 2.71368 2.72029 2.72545 2.73370 2.73679 2.74107 2.75010 2.76223 2.76879 2.78132 2.79656 2.81231 2.82258 2.82905 2.83251 2.84564 2.85038 2.86204 2.87289 2.88476 2.88718 2.89919 2.92057 2.92451 2.93426 2.95062 2.96355 2.97655 2.99140 3.00090 3.01573 3.02716 3.04563 3.06789 3.08136 3.11368 3.12410 3.15212 3.16472 3.18070 3.19882 3.22412 3.29797 3.35751 3.37683 3.43430 3.44658 3.47361 3.49246 3.50686 3.58020 3.58597 3.59978 3.63650 3.64570 3.69371 3.74514 3.74972 3.76460 3.78962 3.79652 3.80878 3.81285 3.87022 3.94009 3.96192 3.98474 4.00780 4.03406 4.05858 4.14168 4.15281 4.25363 4.37107 4.39753 4.49881 4.51259 4.64409 4.72717 4.76877 4.83612 5.03499 5.05374 5.07735 5.12648 5.16044 5.23950 5.33672 8.21989 9.80770 17.33089 17.40598 17.58877 23.62074 23.72296 23.80542 23.90362 23.91699 23.92499 23.94776 23.97140 24.01651 24.07150 24.09321 24.17366 24.49461 25.88360 26.16374 26.76796 35.42524 35.46529 35.66524 35.88946 49.86272 49.89942 189.34560 215.80595 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 Cl S O O N N N N 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 H 0.514120 0.395297 -0.098369 -0.050702 -0.071773 -0.181795 0.089230 -0.171600 0.743089 0.249611 1.165974 -0.604052 0.014391 -0.580237 -0.409770 -0.442463 0.583308 -0.318199 -0.867687 -0.549438 -1.492427 0.136308 0.128693 0.179964 0.213270 0.164073 0.166612 0.208218 0.173461 0.125388 0.121532 0.141277 0.175151 0.149542 -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 Cl S O O N N N N C C C C C C C C C C C C C 0.514120 0.395297 -0.098369 -0.050702 -0.071773 -0.181795 0.089230 -0.171600 0.743089 0.249611 1.165974 -0.604052 0.150699 -0.451543 0.147536 0.105829 0.583308 -0.192810 -0.746155 -0.083468 -1.492427 -0.00000 -2.25923167e+00 -1.12890160e+00 1.70944705e+00 3.03585519e+02 1.39192067e+01 1.95504389e+02 -8.57007553e+00 8.44835804e+00 1.68343353e+02 -3.2483 0.0011 0.0020 0.0021 1.5762 3.3623 21.6676 33.9952 36.9660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6547 33.9931 36.9651 46.6141 68.3339 83.9470 86.3405 134.4559 139.7081 146.2003 161.1579 169.8959 204.9963 216.9724 239.5415 255.5751 270.3370 283.7700 304.4281 340.7702 343.4294 363.1438 387.4334 411.2512 419.2983 427.7331 472.6354 493.7127 496.3481 512.0127 535.3857 543.2523 610.2457 648.6241 660.1878 689.9405 704.4730 710.7730 733.3550 745.0180 816.6342 837.4676 853.2155 945.6025 970.3053 989.4063 993.2032 1013.5199 1040.7647 1060.2073 1069.2058 1072.4100 1120.6845 1146.3135 1149.0800 1159.8116 1168.9160 1209.3710 1221.0893 1233.7544 1269.2564 1286.9853 1299.8097 1319.6653 1340.8369 1351.0082 1379.8801 1416.0501 1438.0345 1452.7466 1476.8652 1478.6185 1488.8387 1489.3296 1493.6116 1494.7168 1505.5985 1514.5568 1522.9935 1569.8953 1604.2766 1654.5180 2344.9155 3011.7734 3019.7788 3021.3858 3076.5511 3099.5085 3100.7835 3102.6389 3158.9358 3159.3230 3160.3319 3163.8665 3182.1362 3204.8333 5.2414 5.6910 1.0354 4.7995 4.3969 3.2565 4.7542 5.2926 7.2783 8.3393 8.2609 4.7245 1.1285 1.5718 9.0396 3.2462 6.3059 4.0539 5.1986 5.1510 5.6578 3.8510 3.6823 6.5756 3.0272 6.8690 7.0812 6.2937 6.5605 7.8972 3.6957 12.9895 6.2155 7.2007 8.8696 7.7363 9.6450 8.0163 6.3668 3.8898 5.3862 1.5255 1.2538 3.1867 1.3128 1.6051 4.6637 1.4122 3.1224 1.5659 1.6713 6.1369 1.2280 3.2682 3.8556 2.7595 1.3700 3.3924 1.1792 2.9021 7.1923 1.9464 8.0687 8.7392 2.0559 2.8259 12.7574 1.2383 2.4287 1.1635 2.7345 1.5641 1.0437 1.0964 1.0926 1.0615 1.0433 1.0542 3.6516 4.6009 5.6882 5.6952 12.6640 1.0462 1.0437 1.0393 1.0962 1.0958 1.0920 1.1026 1.1013 1.1018 1.0883 1.0897 1.0942 1.0935 0.0014 0.0039 0.0008 0.0061 0.0121 0.0135 0.0209 0.0564 0.0837 0.1050 0.1264 0.0803 0.0279 0.0436 0.3056 0.1249 0.2715 0.1923 0.2839 0.3524 0.3932 0.2992 0.3257 0.6552 0.3136 0.7404 0.9320 0.9039 0.9523 1.2198 0.6241 2.2586 1.3637 1.7849 2.2777 2.1697 2.8202 2.3861 2.0174 1.2721 2.1163 0.6304 0.5378 1.6788 0.7282 0.9258 2.7106 0.8547 1.9927 1.0370 1.1257 4.1584 0.9087 2.5302 2.9994 2.1870 1.1029 2.9233 1.0359 2.6027 6.8268 1.8994 8.0318 8.9671 2.1777 3.0390 14.3118 1.4629 2.9591 1.4468 3.5141 2.0147 1.3631 1.4329 1.4361 1.3973 1.3934 1.4248 4.9903 6.6809 8.6256 9.1855 41.0275 5.5914 5.6077 5.5901 6.1131 6.2022 6.1861 6.2534 6.4749 6.4795 6.4039 6.4271 6.5282 6.6173 1.8826 1.7661 0.4026 0.0530 0.7553 0.6246 4.0543 2.6331 0.8916 1.5079 0.5906 0.1692 0.2283 1.4719 2.7571 1.6331 3.7500 1.1738 0.4449 2.0577 0.2676 3.2076 6.1905 2.3275 0.2592 7.1235 6.3860 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cyazofamid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 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 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2049.7055410092 34 34 34 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 -0.0459354261 0.000000 5.568443 0.000000 5.901636 1.442554 0.000000 6.415064 1.442570 2.540605 0.000000 3.884837 1.796114 2.588122 2.552358 0.000000 5.945475 1.650848 2.520686 2.522648 2.728434 0.000000 2.687978 3.940597 4.820955 4.313103 2.242929 4.457874 0.000000 6.133657 4.021955 5.358410 3.206777 3.591229 4.517402 3.446225 0.000000 2.779770 2.862787 3.139067 3.891377 1.401573 3.506274 2.277476 4.764744 0.000000 3.336679 3.404565 3.047290 4.674103 2.571529 3.959972 3.702573 6.131067 1.468845 0.000000 3.782006 2.824038 3.890712 3.011720 1.394420 3.503755 1.317883 2.572627 2.238913 3.672690 0.000000 1.728620 3.927734 4.452467 4.695205 2.191350 4.430602 1.352658 4.620726 1.382749 2.572934 2.125749 0.000000 4.395366 3.678148 2.834754 4.849002 3.236413 4.571851 4.669830 6.743764 2.507451 1.399941 4.458162 3.656752 0.000000 3.444487 4.400878 4.052717 5.762214 3.664334 4.495345 4.447670 7.101374 2.475800 1.399381 4.627924 3.207467 2.408864 0.000000 6.226269 2.658241 3.860471 2.931459 3.285027 1.472475 4.393843 3.856526 4.183345 4.973137 3.479081 4.722482 5.777827 5.436135 0.000000 5.707883 2.663911 2.939541 3.865000 3.315434 1.471592 4.882558 5.735167 3.513951 3.532785 4.247792 4.487255 4.278474 3.628052 2.481137 0.000000 5.394976 5.559902 4.587084 6.906830 5.283881 5.916768 6.481219 8.875022 4.290503 2.822578 6.482374 5.244281 2.430683 2.427742 7.170281 5.039296 0.000000 5.303047 4.796557 3.714710 6.017786 4.574841 5.510204 5.974536 8.106083 3.775116 2.418590 5.820890 4.859118 1.388348 2.774028 6.815596 4.959973 1.400216 0.000000 4.554192 5.371038 4.708832 6.774693 4.889238 5.448976 5.807304 8.407817 3.758600 2.423303 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7.130633 6.856654 6.337710 8.522262 3.118128 5.890260 4.737504 0.000000 6.736479 2.762321 4.094358 2.463823 3.498700 2.111097 4.570501 3.174715 4.645062 5.568543 3.487868 5.130224 6.241722 6.223697 1.087505 3.410362 7.877349 7.360870 7.347677 9.239762 3.052076 6.108827 6.081429 1.785975 0.000000 7.034448 3.545647 4.574943 3.835170 4.311170 2.077482 5.369549 4.769131 5.088433 5.728210 4.538591 5.635324 6.544989 6.003010 1.090620 2.692317 7.681245 7.460081 6.992825 8.932635 4.485733 6.683972 5.714456 1.781380 1.772202 0.000000 6.615041 3.541492 3.816987 4.571832 4.344465 2.077876 5.799107 6.385179 4.575623 4.555894 5.164759 5.467326 5.277465 4.466585 2.718495 1.090863 5.760854 5.822314 5.102737 6.827437 5.720783 5.720960 4.330965 3.137159 3.681879 2.471045 0.000000 5.847320 2.751099 2.457244 4.092065 3.501955 2.109965 5.296982 6.352506 3.524930 3.136863 4.674458 4.702136 3.606206 3.248821 3.410847 1.087349 4.191184 4.093451 3.784959 5.329242 5.501030 4.081119 3.517109 3.761865 4.212103 3.679162 1.773488 0.000000 4.839691 3.124060 3.515202 4.344891 3.153493 2.131238 4.286141 5.682497 3.040319 3.157688 3.925239 3.791581 4.202930 3.034663 2.754248 1.095483 4.874835 4.938472 3.998039 6.150097 4.802843 4.744800 2.740311 2.601141 3.757395 3.059348 1.783076 1.782273 0.000000 6.214905 5.342943 4.111828 6.440500 5.289453 6.201998 6.783898 8.702542 4.643760 3.396081 6.546232 5.740136 2.138754 3.858916 7.561565 5.764981 2.152568 1.084921 3.385969 2.727857 7.682250 2.457501 4.942655 7.696550 8.019869 8.212695 6.597184 4.832405 5.872700 0.000000 5.041014 6.242463 5.644734 7.665539 5.768415 6.103176 6.516891 9.197712 4.617918 3.400860 6.756229 5.244980 3.864929 2.143083 7.097744 4.908650 2.152255 3.387153 1.084930 2.737671 8.089893 4.946584 2.462896 6.853701 7.996428 7.440186 5.428099 4.359300 4.410994 4.288711 0.000000 7.083563 7.397371 6.381854 8.787923 7.287058 7.459612 8.431439 10.855270 6.288235 4.846445 8.479106 7.162117 4.576598 4.053789 8.700188 6.328985 2.162575 3.413364 2.674489 1.092075 9.766453 5.518119 4.738798 8.693183 9.517659 9.010156 6.768873 5.463290 6.190209 3.746361 2.452770 0.000000 6.816247 7.647294 6.580974 8.946949 7.314904 8.059991 8.323121 10.892457 6.246532 4.814768 8.456426 7.029435 4.252125 4.333487 9.321628 7.144293 2.153210 2.989318 3.104066 1.095308 9.778988 5.050953 5.173292 9.260654 10.027095 9.809179 7.786286 6.266760 6.959869 3.054182 3.255125 1.764758 0.000000 7.525472 7.015575 5.780514 8.291645 7.104532 7.379585 8.532478 10.650306 6.292883 4.840321 8.396272 7.342497 4.083117 4.540131 8.756267 6.496075 2.160577 2.724410 3.368107 1.092746 9.602127 4.782014 5.471067 8.898541 9.426057 9.159934 7.038202 5.487825 6.577741 2.549638 3.678242 1.770268 1.762915 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6811,3.5383,.3863;1.3958,-1.557,-.4695;.1755,-2.1411,-.9702;2.6766,-1.7181,-1.1135;1.1302,.219,-.5047;1.5475,-1.9229,1.1331;1.682,2.3566,-.1082;4.6739,.7597,-.7206;-.0605,.893,-.2007;-1.42,.3371,-.1964;2.152,1.1633,-.4117;.3457,2.1953,.0255;-1.9582,-.3072,-1.3167;-2.2276,.5095,.9333;2.7689,-1.4471,1.804;.3264,-1.8575,1.9517;-4.0758,-.6184,-.1648;-3.2644,-.7771,-1.2949;-3.5347,.0337,.9475;-5.5023,-1.1077,-.1656;3.5348,.91,-.6079;-1.3486,-.4479,-2.1991;-1.8292,1.0184,1.8033;2.6838,-.3931,2.0941;3.6305,-1.5804,1.154;2.9051,-2.0535,2.7002;.4783,-2.5036,2.8175;-.5262,-2.2213,1.3833;.1283,-.8356,2.2932;-3.6612,-1.2786,-2.1712;-4.1417,.1717,1.8361;-5.8767,-1.2542,.8498;-6.1583,-.3821,-.6584;-5.5982,-2.053,-.7053; 0.3979479 0.2190533 0.1671189 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.44D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.27131577987 -1731.27131578001 -0.000000000136 -1731.27131578 2 1.726121067195e+03 -8.170797259858e+03 2.663745271301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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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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 Cl S O O N N N N 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 H 0.514120 0.395297 -0.098369 -0.050702 -0.071773 -0.181795 0.089230 -0.171600 0.743089 0.249611 1.165974 -0.604052 0.014391 -0.580237 -0.409770 -0.442463 0.583308 -0.318199 -0.867687 -0.549438 -1.492427 0.136308 0.128693 0.179964 0.213270 0.164073 0.166612 0.208218 0.173461 0.125388 0.121532 0.141277 0.175151 0.149542 -0.00000 -5.7424 -2.8694 4.3450 7.7516 -148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619 -6.6104 -6.8038 13.4141 -3.4076 10.4545 -6.4619 -178.6896 -28.4844 12.3067 -12.5333 -42.4128 40.2723 -0.3522 -14.2609 15.9219 -19.0150 -5956.2964 -2575.8120 -859.4722 -75.5089 165.7098 -96.1323 -13.4016 25.1037 -12.6521 -1382.5117 -1047.9867 -547.4326 1.4231 22.9056 -19.6558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction cyazofamid CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2713158 RMSD=8.936e-10 Dipole=1.9336492,1.3484246,1.9348146 Quadrupole=-2.9936654,-6.2684416,9.262107,-1.9190748,-9.4250883,2.2315239 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2483051379 -3.3614428391 0.2100089669 0 -1.5745592029 1.3875967235 -0.4868572336 0 -0.4371051676 2.192090687 -0.8609569903 0 -2.8217552591 1.3889438401 -1.2117769156 0 -1.0210769363 -0.3167102735 -0.6094208634 0 -1.8836283759 1.6097204777 1.1195160257 0 -1.2404099265 -2.5374540919 -0.3837644002 0 -4.408637536 -1.3960185482 -1.1158328575 0 0.2423019055 -0.8131460413 -0.2603746935 0 1.4899869663 -0.0502608101 -0.1232885625 0 -1.8789205573 -1.4153452195 -0.6483228141 0 0.0407153782 -2.1761016154 -0.1432914536 0 1.9846104002 0.7493800906 -1.1604754499 0 2.2427849483 -0.172416229 1.0500144036 0 -3.0504630827 0.899650235 1.6694965065 0 -0.7216835733 1.6807705477 2.0197491867 0 3.9470663274 1.3097377245 0.1597466605 0 3.1927419235 1.417776025 -1.0149561145 0 3.4512432537 0.5025830554 1.1882884074 0 5.2718158444 2.0179945208 0.2926529451 0 -3.269521972 -1.3712901496 -0.9293996675 0 1.4165081149 0.8540331031 -2.0749813192 0 1.8792079426 -0.7987382363 1.8562859346 0 -2.8128251209 -0.1454652338 1.9010600609 0 -3.8800514065 0.9404524927 0.9675098021 0 -3.339476358 1.4113783545 2.5882220925 0 -1.0306485161 2.2312706312 2.909396248 0 0.0938919399 2.2148105005 1.5381209039 0 -0.381257051 0.681574205 2.3126629246 0 3.5563347086 2.0370565254 -1.8281879711 0 4.0160004159 0.3996596111 2.1089020301 0 5.5531828834 2.1493467284 1.3396515883 0 6.0669140377 1.4426480141 -0.1936552144 0 5.2457327967 3.0025717774 -0.1806547265 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2483,-3.3614,.21;-1.5746,1.3876,-.4869;-.4371,2.1921,-.861;-2.8218,1.3889,-1.2118;-1.0211,-.3167,-.6094;-1.8836,1.6097,1.1195;-1.2404,-2.5375,-.3838;-4.4086,-1.396,-1.1158;.2423,-.8131,-.2604;1.49,-.0503,-.1233;-1.8789,-1.4153,-.6483;.0407,-2.1761,-.1433;1.9846,.7494,-1.1605;2.2428,-.1724,1.05;-3.0505,.8996,1.6695;-.7217,1.6808,2.0197;3.9471,1.3097,.1597;3.1927,1.4178,-1.015;3.4512,.5026,1.1883;5.2718,2.018,.2927;-3.2695,-1.3713,-.9294;1.4165,.854,-2.075;1.8792,-.7987,1.8563;-2.8128,-.1455,1.9011;-3.8801,.9405,.9675;-3.3395,1.4114,2.5882;-1.0306,2.2313,2.9094;.0939,2.2148,1.5381;-.3813,.6816,2.3127;3.5563,2.0371,-1.8282;4.016,.3997,2.1089;5.5532,2.1493,1.3397;6.0669,1.4426,-.1937;5.2457,3.0026,-.1807; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cyazofamid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 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 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2049.7055410092 34 34 34 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 -0.0459354261 0.000000 5.568443 0.000000 5.901636 1.442554 0.000000 6.415064 1.442570 2.540605 0.000000 3.884837 1.796114 2.588122 2.552358 0.000000 5.945475 1.650848 2.520686 2.522648 2.728434 0.000000 2.687978 3.940597 4.820955 4.313103 2.242929 4.457874 0.000000 6.133657 4.021955 5.358410 3.206777 3.591229 4.517402 3.446225 0.000000 2.779770 2.862787 3.139067 3.891377 1.401573 3.506274 2.277476 4.764744 0.000000 3.336679 3.404565 3.047290 4.674103 2.571529 3.959972 3.702573 6.131067 1.468845 0.000000 3.782006 2.824038 3.890712 3.011720 1.394420 3.503755 1.317883 2.572627 2.238913 3.672690 0.000000 1.728620 3.927734 4.452467 4.695205 2.191350 4.430602 1.352658 4.620726 1.382749 2.572934 2.125749 0.000000 4.395366 3.678148 2.834754 4.849002 3.236413 4.571851 4.669830 6.743764 2.507451 1.399941 4.458162 3.656752 0.000000 3.444487 4.400878 4.052717 5.762214 3.664334 4.495345 4.447670 7.101374 2.475800 1.399381 4.627924 3.207467 2.408864 0.000000 6.226269 2.658241 3.860471 2.931459 3.285027 1.472475 4.393843 3.856526 4.183345 4.973137 3.479081 4.722482 5.777827 5.436135 0.000000 5.707883 2.663911 2.939541 3.865000 3.315434 1.471592 4.882558 5.735167 3.513951 3.532785 4.247792 4.487255 4.278474 3.628052 2.481137 0.000000 5.394976 5.559902 4.587084 6.906830 5.283881 5.916768 6.481219 8.875022 4.290503 2.822578 6.482374 5.244281 2.430683 2.427742 7.170281 5.039296 0.000000 5.303047 4.796557 3.714710 6.017786 4.574841 5.510204 5.974536 8.106083 3.775116 2.418590 5.820890 4.859118 1.388348 2.774028 6.815596 4.959973 1.400216 0.000000 4.554192 5.371038 4.708832 6.774693 4.889238 5.448976 5.807304 8.407817 3.758600 2.423303 5.955018 4.536536 2.780038 1.391084 6.531570 4.415062 1.398298 2.399727 0.000000 6.718170 6.919385 5.826912 8.256204 6.772376 7.214622 7.976135 10.361008 5.798035 4.330464 7.987884 6.718996 3.811389 3.813991 8.509214 6.246488 1.508063 2.528369 2.532414 0.000000 5.066530 3.268057 4.552467 2.810538 2.504003 3.873652 2.403113 1.154536 3.618291 5.004784 1.419407 3.496192 5.670674 5.978370 3.458239 4.950155 7.775172 7.038968 7.291412 9.270119 0.000000 4.797886 3.428310 2.588462 4.358225 3.075765 4.654759 4.628349 6.317833 2.729660 2.152267 4.247974 3.847850 1.081672 3.391450 5.828982 4.692779 3.406670 2.143937 3.861683 4.671605 5.312560 0.000000 3.110582 4.711570 4.657657 6.024784 3.837149 4.527962 4.215801 6.980490 2.675803 2.151843 4.558157 3.045570 3.392437 1.083763 5.217382 3.597127 3.405871 3.857763 2.147313 4.678538 5.881945 4.289593 0.000000 5.449307 3.096083 4.328620 3.470482 3.089045 2.134220 3.662584 3.634851 3.801500 4.756179 2.997353 4.055311 5.761001 5.126812 1.096522 2.778866 7.130633 6.856654 6.337710 8.522262 3.118128 5.890260 4.737504 0.000000 6.736479 2.762321 4.094358 2.463823 3.498700 2.111097 4.570501 3.174715 4.645062 5.568543 3.487868 5.130224 6.241722 6.223697 1.087505 3.410362 7.877349 7.360870 7.347677 9.239762 3.052076 6.108827 6.081429 1.785975 0.000000 7.034448 3.545647 4.574943 3.835170 4.311170 2.077482 5.369549 4.769131 5.088433 5.728210 4.538591 5.635324 6.544989 6.003010 1.090620 2.692317 7.681245 7.460081 6.992825 8.932635 4.485733 6.683972 5.714456 1.781380 1.772202 0.000000 6.615041 3.541492 3.816987 4.571832 4.344465 2.077876 5.799107 6.385179 4.575623 4.555894 5.164759 5.467326 5.277465 4.466585 2.718495 1.090863 5.760854 5.822314 5.102737 6.827437 5.720783 5.720960 4.330965 3.137159 3.681879 2.471045 0.000000 5.847320 2.751099 2.457244 4.092065 3.501955 2.109965 5.296982 6.352506 3.524930 3.136863 4.674458 4.702136 3.606206 3.248821 3.410847 1.087349 4.191184 4.093451 3.784959 5.329242 5.501030 4.081119 3.517109 3.761865 4.212103 3.679162 1.773488 0.000000 4.839691 3.124060 3.515202 4.344891 3.153493 2.131238 4.286141 5.682497 3.040319 3.157688 3.925239 3.791581 4.202930 3.034663 2.754248 1.095483 4.874835 4.938472 3.998039 6.150097 4.802843 4.744800 2.740311 2.601141 3.757395 3.059348 1.783076 1.782273 0.000000 6.214905 5.342943 4.111828 6.440500 5.289453 6.201998 6.783898 8.702542 4.643760 3.396081 6.546232 5.740136 2.138754 3.858916 7.561565 5.764981 2.152568 1.084921 3.385969 2.727857 7.682250 2.457501 4.942655 7.696550 8.019869 8.212695 6.597184 4.832405 5.872700 0.000000 5.041014 6.242463 5.644734 7.665539 5.768415 6.103176 6.516891 9.197712 4.617918 3.400860 6.756229 5.244980 3.864929 2.143083 7.097744 4.908650 2.152255 3.387153 1.084930 2.737671 8.089893 4.946584 2.462896 6.853701 7.996428 7.440186 5.428099 4.359300 4.410994 4.288711 0.000000 7.083563 7.397371 6.381854 8.787923 7.287058 7.459612 8.431439 10.855270 6.288235 4.846445 8.479106 7.162117 4.576598 4.053789 8.700188 6.328985 2.162575 3.413364 2.674489 1.092075 9.766453 5.518119 4.738798 8.693183 9.517659 9.010156 6.768873 5.463290 6.190209 3.746361 2.452770 0.000000 6.816247 7.647294 6.580974 8.946949 7.314904 8.059991 8.323121 10.892457 6.246532 4.814768 8.456426 7.029435 4.252125 4.333487 9.321628 7.144293 2.153210 2.989318 3.104066 1.095308 9.778988 5.050953 5.173292 9.260654 10.027095 9.809179 7.786286 6.266760 6.959869 3.054182 3.255125 1.764758 0.000000 7.525472 7.015575 5.780514 8.291645 7.104532 7.379585 8.532478 10.650306 6.292883 4.840321 8.396272 7.342497 4.083117 4.540131 8.756267 6.496075 2.160577 2.724410 3.368107 1.092746 9.602127 4.782014 5.471067 8.898541 9.426057 9.159934 7.038202 5.487825 6.577741 2.549638 3.678242 1.770268 1.762915 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6811,3.5383,.3863;1.3958,-1.557,-.4695;.1755,-2.1411,-.9702;2.6766,-1.7181,-1.1135;1.1302,.219,-.5047;1.5475,-1.9229,1.1331;1.682,2.3566,-.1082;4.6739,.7597,-.7206;-.0605,.893,-.2007;-1.42,.3371,-.1964;2.152,1.1633,-.4117;.3457,2.1953,.0255;-1.9582,-.3072,-1.3167;-2.2276,.5095,.9333;2.7689,-1.4471,1.804;.3264,-1.8575,1.9517;-4.0758,-.6184,-.1648;-3.2644,-.7771,-1.2949;-3.5347,.0337,.9475;-5.5023,-1.1077,-.1656;3.5348,.91,-.6079;-1.3486,-.4479,-2.1991;-1.8292,1.0184,1.8033;2.6838,-.3931,2.0941;3.6305,-1.5804,1.154;2.9051,-2.0535,2.7002;.4783,-2.5036,2.8175;-.5262,-2.2213,1.3833;.1283,-.8356,2.2932;-3.6612,-1.2786,-2.1712;-4.1417,.1717,1.8361;-5.8767,-1.2542,.8498;-6.1583,-.3821,-.6584;-5.5982,-2.053,-.7053; 0.3979479 0.2190533 0.1671189 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.44D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.27131577986 -1731.27131578002 -0.000000000157 -1731.27131578 2 1.726121067195e+03 -8.170797259858e+03 2.663745271300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1192 300.99 0.3282 0.000 84 85 0.69475 -1731.11993959 2 Singlet-A 4.6618 265.96 0.0023 0.000 83 85 0.64774 84 87 0.24491 3 Singlet-A 4.8524 255.51 0.0531 0.000 82 85 0.66385 84 86 -0.17668 4 Singlet-A 5.0018 247.88 0.0686 0.000 81 85 0.13111 82 85 0.14757 82 86 0.12944 84 86 0.62735 84 88 0.17645 5 Singlet-A 5.0553 245.26 0.0065 0.000 83 85 -0.26145 83 86 -0.29226 84 87 0.57978 6 Singlet-A 5.3241 232.88 0.0048 0.000 81 85 -0.30628 84 88 0.60261 7 Singlet-A 5.5116 224.95 0.0063 0.000 79 85 0.24901 80 85 0.59666 81 85 -0.23672 8 Singlet-A 5.5465 223.54 0.0819 0.000 79 85 0.21429 80 85 0.15499 81 85 0.54589 84 86 -0.14385 84 88 0.26330 9 Singlet-A 5.5851 221.99 0.0084 0.000 82 87 -0.25960 83 86 -0.30545 84 87 -0.17541 84 89 0.51344 84 91 -0.14519 10 Singlet-A 5.6959 217.67 0.0062 0.000 82 87 0.38077 83 86 0.28517 84 87 0.16512 84 89 0.44299 84 90 0.11083 PT29586.300S 2022-06-15T16:08:36.000 -101.57355 -89.12724 -19.16847 -19.16698 -14.42713 -14.39928 -14.35068 -14.33353 -10.29887 -10.27861 -10.26080 -10.24026 -10.23875 -10.23099 -10.21378 -10.20629 -10.20030 -10.19776 -10.19322 -10.19116 -10.18453 -9.48814 -8.18657 -7.25306 -7.24283 -7.24240 -6.15000 -6.14846 -6.14813 -1.18449 -1.07133 -1.06886 -0.98921 -0.93697 -0.92957 -0.89353 -0.87582 -0.81919 -0.78260 -0.77106 -0.76421 -0.75939 -0.72152 -0.69074 -0.65065 -0.63947 -0.62572 -0.59995 -0.59162 -0.56298 -0.54595 -0.53406 -0.52422 -0.50739 -0.49777 -0.48523 -0.48283 -0.48055 -0.47188 -0.45294 -0.44713 -0.44519 -0.44412 -0.43979 -0.42621 -0.40876 -0.40617 -0.39395 -0.38684 -0.38509 -0.38089 -0.37944 -0.37217 -0.37058 -0.36414 -0.36316 -0.35121 -0.33574 -0.33081 -0.32517 -0.30610 -0.28084 -0.27645 -0.24831 -0.08067 -0.04153 -0.03560 -0.02219 -0.01786 -0.00506 -0.00444 0.00293 0.00625 0.00862 0.01371 0.02169 0.02259 0.02948 0.03068 0.03651 0.03843 0.04394 0.04736 0.04958 0.05084 0.05812 0.06218 0.06718 0.06866 0.07244 0.07497 0.07840 0.08399 0.08517 0.09112 0.09371 0.09668 0.09910 0.10180 0.10589 0.10943 0.11316 0.11454 0.11966 0.12299 0.12499 0.12739 0.13498 0.13713 0.13977 0.14314 0.14811 0.15091 0.15411 0.15502 0.15861 0.16563 0.16875 0.16989 0.17461 0.17599 0.17771 0.18041 0.18386 0.18748 0.19115 0.19511 0.19723 0.20246 0.20488 0.21042 0.21412 0.21697 0.22005 0.22474 0.22568 0.22734 0.23208 0.23730 0.23815 0.24293 0.24502 0.24833 0.24962 0.25419 0.25761 0.26167 0.26472 0.26633 0.27000 0.27298 0.27445 0.27874 0.28027 0.28548 0.28676 0.29087 0.29678 0.29943 0.30272 0.30572 0.30981 0.31231 0.32074 0.32199 0.32762 0.33161 0.33388 0.33798 0.34311 0.34760 0.35163 0.35693 0.36330 0.36912 0.37250 0.38464 0.39121 0.39664 0.40349 0.40724 0.41112 0.41788 0.42646 0.42879 0.44506 0.45305 0.45719 0.46643 0.47120 0.48331 0.49002 0.49434 0.50626 0.51928 0.52415 0.52789 0.53852 0.54673 0.55164 0.55680 0.56264 0.56471 0.57348 0.58307 0.59193 0.59506 0.59797 0.60724 0.60880 0.61643 0.62191 0.62332 0.63329 0.64364 0.65607 0.66246 0.66714 0.67199 0.67630 0.68079 0.68401 0.69277 0.69522 0.70010 0.70641 0.71179 0.71365 0.72012 0.72308 0.73348 0.73452 0.74440 0.74948 0.75938 0.77095 0.77212 0.78076 0.78792 0.80393 0.81414 0.83466 0.84153 0.84367 0.84982 0.85278 0.86333 0.86925 0.87721 0.88229 0.88426 0.89048 0.90135 0.91148 0.91363 0.92027 0.93211 0.93973 0.94882 0.95411 0.96217 0.96700 0.97189 0.97741 0.98357 0.99787 1.00413 1.00696 1.01603 1.01764 1.02087 1.02949 1.05152 1.05362 1.05802 1.06271 1.06698 1.07854 1.08554 1.10875 1.11520 1.12008 1.14004 1.15598 1.16383 1.17031 1.17958 1.18032 1.19077 1.20148 1.21714 1.23343 1.24028 1.25127 1.26913 1.28203 1.30268 1.31095 1.33046 1.33899 1.34111 1.35560 1.36523 1.37312 1.38701 1.40307 1.41380 1.42482 1.43534 1.44800 1.45797 1.46644 1.48702 1.49390 1.50480 1.51441 1.52486 1.53049 1.53140 1.53868 1.54638 1.55334 1.56709 1.57586 1.57690 1.58723 1.59452 1.59821 1.62012 1.62729 1.64089 1.65786 1.65994 1.66374 1.67100 1.67624 1.67948 1.70184 1.71516 1.72344 1.74642 1.74941 1.77019 1.77690 1.79090 1.80170 1.80359 1.81332 1.82782 1.84127 1.85193 1.86531 1.87387 1.88841 1.91894 1.92587 1.93432 1.93871 1.94552 1.96715 1.98017 1.98570 1.99944 2.03496 2.03732 2.04500 2.06087 2.06502 2.07282 2.07477 2.09240 2.09562 2.09863 2.11267 2.11874 2.14949 2.15684 2.16953 2.18070 2.21157 2.21905 2.23576 2.26302 2.28746 2.30645 2.32343 2.35109 2.37304 2.37531 2.40526 2.41109 2.41524 2.42024 2.42736 2.42893 2.43970 2.44988 2.49873 2.50951 2.52240 2.53080 2.53529 2.54033 2.54917 2.56530 2.57246 2.57570 2.58283 2.60375 2.60867 2.60923 2.63320 2.64828 2.67599 2.68452 2.69347 2.70089 2.71368 2.72029 2.72545 2.73370 2.73679 2.74107 2.75010 2.76223 2.76879 2.78132 2.79656 2.81231 2.82258 2.82905 2.83251 2.84564 2.85038 2.86204 2.87289 2.88476 2.88718 2.89919 2.92057 2.92451 2.93426 2.95062 2.96355 2.97655 2.99140 3.00090 3.01573 3.02716 3.04563 3.06789 3.08136 3.11368 3.12410 3.15212 3.16472 3.18070 3.19882 3.22412 3.29797 3.35751 3.37683 3.43430 3.44658 3.47361 3.49246 3.50686 3.58020 3.58597 3.59978 3.63650 3.64570 3.69371 3.74514 3.74972 3.76460 3.78962 3.79652 3.80878 3.81285 3.87022 3.94009 3.96192 3.98474 4.00780 4.03406 4.05858 4.14168 4.15281 4.25363 4.37107 4.39753 4.49881 4.51259 4.64409 4.72717 4.76877 4.83612 5.03499 5.05374 5.07735 5.12648 5.16044 5.23950 5.33672 8.21989 9.80770 17.33089 17.40598 17.58877 23.62074 23.72296 23.80542 23.90362 23.91699 23.92499 23.94776 23.97140 24.01651 24.07150 24.09321 24.17366 24.49461 25.88360 26.16374 26.76796 35.42524 35.46529 35.66524 35.88946 49.86272 49.89942 189.34560 215.80595 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 Cl S O O N N N N 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 H 0.514120 0.395297 -0.098369 -0.050702 -0.071773 -0.181795 0.089230 -0.171600 0.743089 0.249611 1.165974 -0.604052 0.014391 -0.580237 -0.409770 -0.442463 0.583308 -0.318199 -0.867687 -0.549438 -1.492427 0.136308 0.128693 0.179964 0.213270 0.164073 0.166612 0.208218 0.173461 0.125388 0.121532 0.141277 0.175151 0.149542 -0.00000 -5.7424 -2.8694 4.3450 7.7516 -148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619 -6.6104 -6.8038 13.4141 -3.4076 10.4545 -6.4619 -178.6896 -28.4844 12.3067 -12.5333 -42.4128 40.2723 -0.3522 -14.2609 15.9219 -19.0150 -5956.2964 -2575.8120 -859.4722 -75.5089 165.7098 -96.1323 -13.4016 25.1037 -12.6521 -1382.5117 -1047.9867 -547.4326 1.4231 22.9056 -19.6558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum cyazofamidCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2713158 RMSD=9.151e-10 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2483051379 -3.3614428391 0.2100089669 0 -1.5745592029 1.3875967235 -0.4868572336 0 -0.4371051676 2.192090687 -0.8609569903 0 -2.8217552591 1.3889438401 -1.2117769156 0 -1.0210769363 -0.3167102735 -0.6094208634 0 -1.8836283759 1.6097204777 1.1195160257 0 -1.2404099265 -2.5374540919 -0.3837644002 0 -4.408637536 -1.3960185482 -1.1158328575 0 0.2423019055 -0.8131460413 -0.2603746935 0 1.4899869663 -0.0502608101 -0.1232885625 0 -1.8789205573 -1.4153452195 -0.6483228141 0 0.0407153782 -2.1761016154 -0.1432914536 0 1.9846104002 0.7493800906 -1.1604754499 0 2.2427849483 -0.172416229 1.0500144036 0 -3.0504630827 0.899650235 1.6694965065 0 -0.7216835733 1.6807705477 2.0197491867 0 3.9470663274 1.3097377245 0.1597466605 0 3.1927419235 1.417776025 -1.0149561145 0 3.4512432537 0.5025830554 1.1882884074 0 5.2718158444 2.0179945208 0.2926529451 0 -3.269521972 -1.3712901496 -0.9293996675 0 1.4165081149 0.8540331031 -2.0749813192 0 1.8792079426 -0.7987382363 1.8562859346 0 -2.8128251209 -0.1454652338 1.9010600609 0 -3.8800514065 0.9404524927 0.9675098021 0 -3.339476358 1.4113783545 2.5882220925 0 -1.0306485161 2.2312706312 2.909396248 0 0.0938919399 2.2148105005 1.5381209039 0 -0.381257051 0.681574205 2.3126629246 0 3.5563347086 2.0370565254 -1.8281879711 0 4.0160004159 0.3996596111 2.1089020301 0 5.5531828834 2.1493467284 1.3396515883 0 6.0669140377 1.4426480141 -0.1936552144 0 5.2457327967 3.0025717774 -0.1806547265 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2483,-3.3614,.21;-1.5746,1.3876,-.4869;-.4371,2.1921,-.861;-2.8218,1.3889,-1.2118;-1.0211,-.3167,-.6094;-1.8836,1.6097,1.1195;-1.2404,-2.5375,-.3838;-4.4086,-1.396,-1.1158;.2423,-.8131,-.2604;1.49,-.0503,-.1233;-1.8789,-1.4153,-.6483;.0407,-2.1761,-.1433;1.9846,.7494,-1.1605;2.2428,-.1724,1.05;-3.0505,.8996,1.6695;-.7217,1.6808,2.0197;3.9471,1.3097,.1597;3.1927,1.4178,-1.015;3.4512,.5026,1.1883;5.2718,2.018,.2927;-3.2695,-1.3713,-.9294;1.4165,.854,-2.075;1.8792,-.7987,1.8563;-2.8128,-.1455,1.9011;-3.8801,.9405,.9675;-3.3395,1.4114,2.5882;-1.0306,2.2313,2.9094;.0939,2.2148,1.5381;-.3813,.6816,2.3127;3.5563,2.0371,-1.8282;4.016,.3997,2.1089;5.5532,2.1493,1.3397;6.0669,1.4426,-.1937;5.2457,3.0026,-.1807; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/gas/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cyazofamid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 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 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1078 A 952 A 952 1392 1078 84 84 2049.7055410092 34 34 34 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 -0.0459354261 0.000000 5.568443 0.000000 5.901636 1.442554 0.000000 6.415064 1.442570 2.540605 0.000000 3.884837 1.796114 2.588122 2.552358 0.000000 5.945475 1.650848 2.520686 2.522648 2.728434 0.000000 2.687978 3.940597 4.820955 4.313103 2.242929 4.457874 0.000000 6.133657 4.021955 5.358410 3.206777 3.591229 4.517402 3.446225 0.000000 2.779770 2.862787 3.139067 3.891377 1.401573 3.506274 2.277476 4.764744 0.000000 3.336679 3.404565 3.047290 4.674103 2.571529 3.959972 3.702573 6.131067 1.468845 0.000000 3.782006 2.824038 3.890712 3.011720 1.394420 3.503755 1.317883 2.572627 2.238913 3.672690 0.000000 1.728620 3.927734 4.452467 4.695205 2.191350 4.430602 1.352658 4.620726 1.382749 2.572934 2.125749 0.000000 4.395366 3.678148 2.834754 4.849002 3.236413 4.571851 4.669830 6.743764 2.507451 1.399941 4.458162 3.656752 0.000000 3.444487 4.400878 4.052717 5.762214 3.664334 4.495345 4.447670 7.101374 2.475800 1.399381 4.627924 3.207467 2.408864 0.000000 6.226269 2.658241 3.860471 2.931459 3.285027 1.472475 4.393843 3.856526 4.183345 4.973137 3.479081 4.722482 5.777827 5.436135 0.000000 5.707883 2.663911 2.939541 3.865000 3.315434 1.471592 4.882558 5.735167 3.513951 3.532785 4.247792 4.487255 4.278474 3.628052 2.481137 0.000000 5.394976 5.559902 4.587084 6.906830 5.283881 5.916768 6.481219 8.875022 4.290503 2.822578 6.482374 5.244281 2.430683 2.427742 7.170281 5.039296 0.000000 5.303047 4.796557 3.714710 6.017786 4.574841 5.510204 5.974536 8.106083 3.775116 2.418590 5.820890 4.859118 1.388348 2.774028 6.815596 4.959973 1.400216 0.000000 4.554192 5.371038 4.708832 6.774693 4.889238 5.448976 5.807304 8.407817 3.758600 2.423303 5.955018 4.536536 2.780038 1.391084 6.531570 4.415062 1.398298 2.399727 0.000000 6.718170 6.919385 5.826912 8.256204 6.772376 7.214622 7.976135 10.361008 5.798035 4.330464 7.987884 6.718996 3.811389 3.813991 8.509214 6.246488 1.508063 2.528369 2.532414 0.000000 5.066530 3.268057 4.552467 2.810538 2.504003 3.873652 2.403113 1.154536 3.618291 5.004784 1.419407 3.496192 5.670674 5.978370 3.458239 4.950155 7.775172 7.038968 7.291412 9.270119 0.000000 4.797886 3.428310 2.588462 4.358225 3.075765 4.654759 4.628349 6.317833 2.729660 2.152267 4.247974 3.847850 1.081672 3.391450 5.828982 4.692779 3.406670 2.143937 3.861683 4.671605 5.312560 0.000000 3.110582 4.711570 4.657657 6.024784 3.837149 4.527962 4.215801 6.980490 2.675803 2.151843 4.558157 3.045570 3.392437 1.083763 5.217382 3.597127 3.405871 3.857763 2.147313 4.678538 5.881945 4.289593 0.000000 5.449307 3.096083 4.328620 3.470482 3.089045 2.134220 3.662584 3.634851 3.801500 4.756179 2.997353 4.055311 5.761001 5.126812 1.096522 2.778866 7.130633 6.856654 6.337710 8.522262 3.118128 5.890260 4.737504 0.000000 6.736479 2.762321 4.094358 2.463823 3.498700 2.111097 4.570501 3.174715 4.645062 5.568543 3.487868 5.130224 6.241722 6.223697 1.087505 3.410362 7.877349 7.360870 7.347677 9.239762 3.052076 6.108827 6.081429 1.785975 0.000000 7.034448 3.545647 4.574943 3.835170 4.311170 2.077482 5.369549 4.769131 5.088433 5.728210 4.538591 5.635324 6.544989 6.003010 1.090620 2.692317 7.681245 7.460081 6.992825 8.932635 4.485733 6.683972 5.714456 1.781380 1.772202 0.000000 6.615041 3.541492 3.816987 4.571832 4.344465 2.077876 5.799107 6.385179 4.575623 4.555894 5.164759 5.467326 5.277465 4.466585 2.718495 1.090863 5.760854 5.822314 5.102737 6.827437 5.720783 5.720960 4.330965 3.137159 3.681879 2.471045 0.000000 5.847320 2.751099 2.457244 4.092065 3.501955 2.109965 5.296982 6.352506 3.524930 3.136863 4.674458 4.702136 3.606206 3.248821 3.410847 1.087349 4.191184 4.093451 3.784959 5.329242 5.501030 4.081119 3.517109 3.761865 4.212103 3.679162 1.773488 0.000000 4.839691 3.124060 3.515202 4.344891 3.153493 2.131238 4.286141 5.682497 3.040319 3.157688 3.925239 3.791581 4.202930 3.034663 2.754248 1.095483 4.874835 4.938472 3.998039 6.150097 4.802843 4.744800 2.740311 2.601141 3.757395 3.059348 1.783076 1.782273 0.000000 6.214905 5.342943 4.111828 6.440500 5.289453 6.201998 6.783898 8.702542 4.643760 3.396081 6.546232 5.740136 2.138754 3.858916 7.561565 5.764981 2.152568 1.084921 3.385969 2.727857 7.682250 2.457501 4.942655 7.696550 8.019869 8.212695 6.597184 4.832405 5.872700 0.000000 5.041014 6.242463 5.644734 7.665539 5.768415 6.103176 6.516891 9.197712 4.617918 3.400860 6.756229 5.244980 3.864929 2.143083 7.097744 4.908650 2.152255 3.387153 1.084930 2.737671 8.089893 4.946584 2.462896 6.853701 7.996428 7.440186 5.428099 4.359300 4.410994 4.288711 0.000000 7.083563 7.397371 6.381854 8.787923 7.287058 7.459612 8.431439 10.855270 6.288235 4.846445 8.479106 7.162117 4.576598 4.053789 8.700188 6.328985 2.162575 3.413364 2.674489 1.092075 9.766453 5.518119 4.738798 8.693183 9.517659 9.010156 6.768873 5.463290 6.190209 3.746361 2.452770 0.000000 6.816247 7.647294 6.580974 8.946949 7.314904 8.059991 8.323121 10.892457 6.246532 4.814768 8.456426 7.029435 4.252125 4.333487 9.321628 7.144293 2.153210 2.989318 3.104066 1.095308 9.778988 5.050953 5.173292 9.260654 10.027095 9.809179 7.786286 6.266760 6.959869 3.054182 3.255125 1.764758 0.000000 7.525472 7.015575 5.780514 8.291645 7.104532 7.379585 8.532478 10.650306 6.292883 4.840321 8.396272 7.342497 4.083117 4.540131 8.756267 6.496075 2.160577 2.724410 3.368107 1.092746 9.602127 4.782014 5.471067 8.898541 9.426057 9.159934 7.038202 5.487825 6.577741 2.549638 3.678242 1.770268 1.762915 0.000000 C13H13ClN4O2S 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 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6811,3.5383,.3863;1.3958,-1.557,-.4695;.1755,-2.1411,-.9702;2.6766,-1.7181,-1.1135;1.1302,.219,-.5047;1.5475,-1.9229,1.1331;1.682,2.3566,-.1082;4.6739,.7597,-.7206;-.0605,.893,-.2007;-1.42,.3371,-.1964;2.152,1.1633,-.4117;.3457,2.1953,.0255;-1.9582,-.3072,-1.3167;-2.2276,.5095,.9333;2.7689,-1.4471,1.804;.3264,-1.8575,1.9517;-4.0758,-.6184,-.1648;-3.2644,-.7771,-1.2949;-3.5347,.0337,.9475;-5.5023,-1.1077,-.1656;3.5348,.91,-.6079;-1.3486,-.4479,-2.1991;-1.8292,1.0184,1.8033;2.6838,-.3931,2.0941;3.6305,-1.5804,1.154;2.9051,-2.0535,2.7002;.4783,-2.5036,2.8175;-.5262,-2.2213,1.3833;.1283,-.8356,2.2932;-3.6612,-1.2786,-2.1712;-4.1417,.1717,1.8361;-5.8767,-1.2542,.8498;-6.1583,-.3821,-.6584;-5.5982,-2.053,-.7053; 0.3979479 0.2190533 0.1671189 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= 952 RedAO= T EigKep= 1.00D-06 NBF= 952 NBsUse= 948 1.00D-06 EigRej= 9.16D-07 NBFU= 948 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= 1058 1058 1058 1058 1058 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.27498469079 -1731.39153965655 -0.116554965763 -1731.38595720135 0.005582455202 -1731.39453917365 -0.008581972306 -1731.39478509566 -0.000245922009 -1731.39482914504 -0.000044049380 -1731.39483773198 -0.000008586937 -1731.39483853532 -0.000000803345 -1731.39483864219 -0.000000106866 -1731.39483866099 -0.000000018798 -1731.39483866198 -0.000000000994 -1731.39483866206 -0.000000000075 -1731.39483866235 -0.000000000293 -1731.39483866 13 1.725663214646e+03 -8.171282389693e+03 2.664564730801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244373070 LenY= 4243209908 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. PT34257.900S 2022-06-15T16:32:25.000 -101.57143 -89.10507 -19.16581 -19.16424 -14.42471 -14.39694 -14.34859 -14.33085 -10.29595 -10.27565 -10.25772 -10.23726 -10.23558 -10.22906 -10.21178 -10.20484 -10.19829 -10.19593 -10.19146 -10.18958 -10.18277 -9.48615 -8.15797 -7.25028 -7.24123 -7.24084 -6.12274 -6.12034 -6.11946 -1.16884 -1.06464 -1.05822 -0.98303 -0.93224 -0.92531 -0.89080 -0.87279 -0.81632 -0.77969 -0.76917 -0.76139 -0.75240 -0.71927 -0.68525 -0.64669 -0.63706 -0.62302 -0.59747 -0.58719 -0.55730 -0.54200 -0.53057 -0.52013 -0.50453 -0.49602 -0.48221 -0.48114 -0.47818 -0.46893 -0.44915 -0.44545 -0.44327 -0.44236 -0.43895 -0.42416 -0.40752 -0.40492 -0.39291 -0.38596 -0.38383 -0.37967 -0.37826 -0.37080 -0.36942 -0.36303 -0.36172 -0.35027 -0.33504 -0.32982 -0.32420 -0.30535 -0.27983 -0.27608 -0.24719 -0.07956 -0.04096 -0.03574 -0.01842 -0.01685 -0.00551 -0.00269 0.00264 0.00606 0.00794 0.01254 0.02106 0.02261 0.02960 0.02992 0.03621 0.03689 0.04245 0.04703 0.04862 0.05106 0.05651 0.06119 0.06732 0.06783 0.07105 0.07442 0.07749 0.08181 0.08408 0.08971 0.09306 0.09543 0.09757 0.10114 0.10460 0.10847 0.11045 0.11305 0.11820 0.12019 0.12318 0.12640 0.13339 0.13476 0.13654 0.13932 0.14313 0.14700 0.15074 0.15210 0.15582 0.16061 0.16456 0.16639 0.16940 0.17184 0.17330 0.17702 0.17794 0.18254 0.18620 0.18877 0.19221 0.19727 0.19864 0.20548 0.20753 0.21140 0.21458 0.21642 0.21816 0.21996 0.22612 0.23002 0.23350 0.23679 0.23788 0.24085 0.24227 0.24772 0.25056 0.25415 0.25638 0.25870 0.26054 0.26325 0.26625 0.26943 0.27093 0.27409 0.28205 0.28228 0.28445 0.29048 0.29197 0.29515 0.29730 0.30105 0.30682 0.31011 0.31237 0.31564 0.31861 0.32106 0.32529 0.32785 0.33040 0.33613 0.33848 0.34037 0.34638 0.34781 0.35252 0.35674 0.36082 0.36699 0.37123 0.37605 0.37835 0.37989 0.38493 0.38908 0.39584 0.40060 0.40187 0.41286 0.41962 0.42285 0.42700 0.43000 0.43551 0.43834 0.44643 0.44831 0.44936 0.45744 0.46237 0.46604 0.46941 0.47487 0.47809 0.48034 0.48357 0.49063 0.49558 0.50106 0.50319 0.51005 0.51412 0.51735 0.51935 0.52854 0.52939 0.53307 0.53847 0.54058 0.54533 0.54903 0.55037 0.55570 0.55978 0.56204 0.56694 0.57007 0.57329 0.58024 0.58331 0.58901 0.59122 0.59466 0.59913 0.60168 0.60881 0.61160 0.61467 0.61801 0.62392 0.63059 0.63242 0.63417 0.64079 0.64341 0.65495 0.65664 0.65901 0.66456 0.66982 0.67056 0.67576 0.68267 0.68473 0.69412 0.69788 0.70236 0.70594 0.71364 0.71514 0.72573 0.72965 0.73663 0.74203 0.74544 0.75315 0.75398 0.76768 0.76968 0.77222 0.77941 0.78249 0.79055 0.79842 0.80122 0.80568 0.80852 0.81232 0.81690 0.82273 0.82406 0.82935 0.83174 0.84228 0.84446 0.85151 0.85437 0.86622 0.87131 0.87313 0.88197 0.88482 0.88643 0.89426 0.90063 0.90736 0.91088 0.92092 0.92462 0.92565 0.93268 0.93726 0.94553 0.95291 0.95934 0.96186 0.96959 0.97229 0.98291 0.98934 0.99346 0.99805 1.00576 1.01358 1.02078 1.02552 1.03243 1.04014 1.05057 1.05943 1.06102 1.06369 1.06843 1.07114 1.07561 1.08446 1.09229 1.10114 1.10621 1.11303 1.11586 1.12371 1.12992 1.13055 1.13691 1.14000 1.14715 1.14909 1.15561 1.16264 1.16776 1.17126 1.17409 1.17977 1.18519 1.19181 1.19490 1.19540 1.20270 1.20581 1.21100 1.21748 1.22102 1.22341 1.22832 1.23087 1.23717 1.23953 1.24356 1.24577 1.24827 1.26139 1.26376 1.26709 1.27445 1.27889 1.28809 1.28877 1.29260 1.30003 1.30799 1.31756 1.32539 1.32696 1.33292 1.33442 1.33734 1.34336 1.34872 1.35394 1.35788 1.36494 1.37181 1.38359 1.38505 1.38934 1.39618 1.40361 1.41015 1.41388 1.41636 1.41978 1.43167 1.43749 1.44048 1.44674 1.46190 1.46991 1.47069 1.48159 1.48287 1.49346 1.49921 1.50259 1.50993 1.52154 1.52459 1.53276 1.54072 1.54606 1.55588 1.56268 1.56858 1.58082 1.58353 1.59356 1.60047 1.61178 1.61394 1.63093 1.63492 1.64459 1.65698 1.66519 1.67233 1.68437 1.68668 1.70598 1.71212 1.72148 1.72572 1.73891 1.74314 1.75768 1.76687 1.77806 1.78316 1.79076 1.79766 1.81044 1.81571 1.82974 1.83243 1.84248 1.85460 1.86468 1.87704 1.87813 1.89498 1.91430 1.92067 1.93151 1.93358 1.94024 1.94323 1.94786 1.95810 1.97436 1.98108 1.98293 2.00154 2.01414 2.01842 2.02129 2.02942 2.03510 2.03881 2.05084 2.06106 2.07641 2.08175 2.08430 2.09642 2.10631 2.11877 2.13197 2.13525 2.14825 2.15256 2.16061 2.16696 2.16914 2.17269 2.17512 2.20038 2.20693 2.22085 2.22651 2.23270 2.24514 2.26277 2.27729 2.27873 2.28276 2.29453 2.30765 2.32963 2.33716 2.34585 2.37425 2.38066 2.38968 2.40291 2.41482 2.41713 2.42890 2.44161 2.45139 2.46112 2.47748 2.47959 2.49899 2.50251 2.51822 2.53382 2.53575 2.56252 2.57096 2.58882 2.61007 2.61638 2.64128 2.64918 2.65758 2.66640 2.67811 2.69307 2.69509 2.70816 2.71946 2.72897 2.73248 2.74412 2.75809 2.76845 2.78217 2.79402 2.80230 2.81430 2.82782 2.83109 2.83958 2.84850 2.85565 2.86708 2.87245 2.87881 2.88710 2.89572 2.90110 2.91401 2.91877 2.93333 2.94406 2.95073 2.95470 2.95771 2.96216 2.98161 2.98607 2.99298 3.00465 3.00863 3.02101 3.02616 3.03319 3.03867 3.06131 3.06909 3.07431 3.09124 3.09439 3.10010 3.11428 3.12204 3.12746 3.14129 3.15142 3.16039 3.17626 3.18270 3.20005 3.20489 3.21641 3.22634 3.23127 3.23507 3.24084 3.25359 3.26102 3.26381 3.26791 3.28157 3.28565 3.29321 3.30089 3.30734 3.31691 3.32171 3.32481 3.34449 3.35627 3.37890 3.38391 3.38948 3.39355 3.41250 3.42844 3.42942 3.44839 3.45656 3.46044 3.47760 3.48248 3.49789 3.50854 3.51346 3.52045 3.52588 3.54209 3.54445 3.54714 3.55487 3.56353 3.57573 3.58731 3.59336 3.60082 3.61001 3.61730 3.62858 3.63225 3.64518 3.65761 3.66854 3.67461 3.67683 3.68935 3.69259 3.71683 3.72074 3.72515 3.73585 3.74253 3.76100 3.76606 3.78394 3.78518 3.79620 3.82081 3.82593 3.84790 3.85636 3.86667 3.89119 3.90880 3.91451 3.91669 3.93709 3.94327 3.96413 3.98832 4.01592 4.02281 4.04181 4.05695 4.06196 4.07182 4.09671 4.11854 4.13053 4.14182 4.15494 4.16929 4.17663 4.18892 4.20431 4.21065 4.22569 4.22800 4.26303 4.26701 4.27391 4.28184 4.29791 4.30190 4.30740 4.30896 4.31737 4.32044 4.32961 4.33296 4.34443 4.35554 4.35711 4.37201 4.38096 4.39422 4.39717 4.40404 4.41022 4.42761 4.43851 4.44687 4.45415 4.46850 4.48065 4.48733 4.50119 4.51280 4.53184 4.54865 4.55469 4.56131 4.56750 4.57924 4.58933 4.60531 4.60941 4.61725 4.63347 4.65184 4.68183 4.69761 4.70109 4.71440 4.74145 4.75055 4.75534 4.78472 4.78780 4.80677 4.82426 4.84122 4.84617 4.85199 4.87387 4.93770 4.94610 4.95449 4.96001 4.98475 4.99926 5.02647 5.04049 5.05090 5.06075 5.06486 5.07133 5.08169 5.11473 5.12338 5.15509 5.17048 5.18406 5.19958 5.21230 5.22165 5.24770 5.26583 5.28191 5.29394 5.32418 5.34288 5.38281 5.39633 5.41062 5.42259 5.46132 5.48244 5.54217 5.65169 5.66764 5.70705 5.72368 5.73181 5.75357 5.76208 5.76362 5.77088 5.78905 5.79746 5.80781 5.82703 5.83573 5.84279 5.86332 5.93270 5.94832 5.95667 5.97848 6.02759 6.06748 6.12933 6.15415 6.25918 6.31026 6.51534 6.55248 6.58231 6.65698 6.67170 7.04870 7.09174 7.09608 7.13873 7.17311 7.19130 7.19918 7.20649 7.22900 7.24443 7.27450 7.29422 7.29713 7.30561 7.31292 7.32115 7.32917 7.33406 7.35391 7.36091 7.37234 7.40039 7.41262 7.41885 7.47041 7.48058 7.51009 7.51216 7.53984 7.55717 7.58761 7.61188 7.63350 7.64726 7.69035 7.71460 7.76447 7.77136 7.85457 7.86220 7.88991 7.90630 7.93662 7.93963 7.95539 7.96405 7.99977 8.03604 8.05360 8.06860 8.06996 8.10621 8.11765 8.15269 8.25522 8.26962 8.30824 8.35420 8.38273 8.40387 8.45681 8.50927 8.56068 8.71999 9.23102 9.37731 10.11957 10.20201 10.21330 10.37928 10.42721 10.45731 10.48730 10.49924 10.60019 10.63907 10.66465 10.74904 10.88422 10.90728 10.94456 10.98551 11.11093 11.14683 11.17830 11.26390 11.86749 14.34133 14.36857 14.38994 14.41157 14.44713 14.46458 14.50140 14.53742 14.64766 14.80798 17.82291 17.95378 18.32425 24.06356 24.30743 24.31320 24.41229 24.59795 24.92973 25.01807 25.21990 25.31703 25.35470 25.42150 25.42667 25.77511 26.18072 26.90169 28.53781 35.83292 36.05179 36.34188 37.04690 50.06742 50.17185 190.29205 216.13856 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 Cl S O O N N N N 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 H -0.577187 1.039337 -0.503602 -0.523472 -0.659546 -0.666028 -0.903458 -1.111016 0.976982 1.152683 1.250214 0.406221 -0.511934 -0.661800 -0.131114 -0.100936 0.543356 -0.345494 -0.638238 -0.561421 0.488001 0.141614 0.145143 0.181013 0.201489 0.152084 0.152594 0.185909 0.167245 0.126244 0.126642 0.135688 0.173626 0.149160 -0.00000 -5.6524 -2.8540 4.2001 7.5984 -147.8420 -147.0620 -127.7192 -3.5008 10.2300 -6.4019 -6.9676 -6.1876 13.1552 -3.5008 10.2300 -6.4019 -173.7241 -29.4345 10.9865 -11.0190 -42.7006 38.8103 0.8933 -14.1670 15.1255 -18.3015 -5958.6484 -2556.1091 -859.7851 -84.3290 160.2351 -96.4922 -13.3256 22.6038 -10.3604 -1376.6784 -1046.7186 -544.9059 2.1241 22.6478 -20.4257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-06-15T00:00:00.000 0 Single Point cyazofamid CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.3948387 RMSD=4.533e-09 Dipole=1.9033424,1.3409126,1.8751164 Quadrupole=-3.2388536,-5.8510416,9.0898952,-2.1116162,-9.2697349,2.2455211 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.2483051379 -3.3614428391 0.2100089669 0 -1.5745592029 1.3875967235 -0.4868572336 0 -0.4371051676 2.192090687 -0.8609569903 0 -2.8217552591 1.3889438401 -1.2117769156 0 -1.0210769363 -0.3167102735 -0.6094208634 0 -1.8836283759 1.6097204777 1.1195160257 0 -1.2404099265 -2.5374540919 -0.3837644002 0 -4.408637536 -1.3960185482 -1.1158328575 0 0.2423019055 -0.8131460413 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-0.1936552144 0 5.2457327967 3.0025717774 -0.1806547265