Gaussian 16 GINC-DEPAZ17 APULGAR Optimization cyazofamid CONF7 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:1.3146,-2.9516,-1.7932;-1.1631,1.3255,.5914;-1.2386,1.0827,2.0051;-.2065,2.2222,.008;-.8088,-.2158,-.1535;-2.6517,1.5637,.0029;-1.1283,-2.2258,-1.0285;-4.2245,-1.2169,.0554;.4286,-.6562,-.5755;1.7025,.0404,-.4146;-1.7054,-1.2122,-.4459;.1691,-1.8948,-1.1117;2.5093,.2579,-1.5256;2.1567,.4449,.8384;-3.7727,1.8365,.8904;-2.7785,2.0079,-1.3761;4.1927,1.3027,-.143;3.7366,.8833,-1.3875;3.3839,1.0671,.9665;5.5066,2.0105,.0014;-3.0933,-1.1766,-.1569;2.1728,-.0544,-2.5054;1.5568,.2624,1.7211;-4.6684,1.4076,.445;-3.9142,2.9098,1.0309;-3.6273,1.3663,1.8568;-1.9833,1.6027,-1.9982;-2.7599,3.0959,-1.4575;-3.7245,1.6344,-1.7645;4.3481,1.0497,-2.2658;3.7211,1.3736,1.9491;5.3629,3.0918,.0461;6.0234,1.7152,.9143;6.1692,1.8047,-.8381; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880935/Gau-10027.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880935/" 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 CONF7 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 1.701 1.4364 1.4351 1.7481 1.6183 1.3796 1.372 1.4555 1.4543 1.3038 1.3416 1.1516 1.4608 1.3744 1.3901 1.3928 1.4181 1.3844 1.082 1.3819 1.0828 1.0884 1.0916 1.0846 1.0879 1.0912 1.0887 1.3901 1.3931 1.4994 1.0831 1.0832 1.0918 1.0898 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 122.7353 106.3157 109.5379 104.0399 111.9222 99.2827 126.4122 126.775 106.8085 120.9497 118.0313 116.985 105.3096 126.6064 103.7494 129.592 119.5175 121.4633 118.9648 111.749 125.3074 122.9429 121.5237 126.0905 112.3773 120.3608 119.8719 119.7646 120.2493 120.2516 119.494 108.0869 111.2578 111.0287 109.4799 107.6984 109.2065 111.3913 111.9484 108.0147 108.4362 107.6593 109.2847 118.1307 121.0716 120.7892 121.0951 119.2737 119.631 121.1919 119.2046 119.6034 110.863 111.6148 111.7013 107.2433 107.3825 107.8169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 -1 -2 183.5276 estimate D2E/DX2|estimate D2E/DX2 180.8319 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 -99.5021 81.3548 31.3417 -147.8014 146.8615 -32.2816 14.9546 171.6876 -124.6275 32.1056 126.0579 -77.2091 3.8999 -178.5333 -176.8171 0.7497 178.505 -1.7901 -0.7746 178.9303 -147.5698 92.1995 -29.6533 55.4642 -64.7665 173.3807 32.8239 -88.7799 150.8571 -169.52 68.8763 -51.4867 0.4354 -179.2776 179.0815 0.0737 -127.0915 55.6186 55.9761 -121.3138 -179.4821 -0.5287 -2.0169 176.9365 -178.216 2.3811 -0.8581 179.739 178.0915 -1.0917 0.787 -178.3963 0.221 -179.6011 179.6245 -0.1976 -0.0777 -179.9296 179.1118 -0.7401 0.4862 -179.6923 -178.4639 1.3575 -0.5578 179.2935 178.3955 -1.7532 97.7914 -142.7209 -21.9296 -81.1308 38.3568 159.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2048.0367846920 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= 1.19D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.46D-07 NBFU= 554 Berny optimization. local minimum Step number 27 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00135 0.00205 0.00491 0.01026 0.01198 0.01603 0.01635 0.01944 0.02072 0.02163 0.02215 0.02244 0.02251 0.02258 0.02266 0.02274 0.02423 0.02580 0.03052 0.03307 0.04880 0.07133 0.07270 0.07442 0.07566 0.07648 0.07745 0.08879 0.09295 0.11630 0.11993 0.14289 0.15681 0.15862 0.15986 0.15998 0.16000 0.16001 0.16006 0.16014 0.16024 0.16036 0.16098 0.16149 0.16764 0.18905 0.19431 0.21926 0.22720 0.22977 0.23979 0.24249 0.24522 0.24794 0.24905 0.24986 0.25603 0.26129 0.28328 0.32593 0.32727 0.34603 0.34655 0.34696 0.34843 0.34932 0.34983 0.35047 0.35140 0.35331 0.35487 0.35618 0.35644 0.35783 0.36028 0.37446 0.37722 0.38000 0.41924 0.43186 0.43337 0.44031 0.46853 0.47282 0.47416 0.47792 0.49196 0.50217 0.53353 0.57633 0.61820 0.77909 0.93829 1.02766 1.33123 -3.01209710e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.26652 2.73735 2.73359 3.39183 3.06764 2.63277 2.62463 2.78002 2.77706 2.49521 2.55090 2.18451 2.77201 2.61807 2.64495 2.64577 2.67663 2.62588 2.04691 2.62634 2.04562 2.06051 2.06621 2.05370 2.05669 2.06582 2.06160 2.64406 2.64342 2.84989 2.05036 2.05026 2.07013 2.06431 2.06442 2.14599 1.84226 1.90973 1.79926 1.94018 1.78436 2.16767 2.24862 1.86464 2.11990 2.08611 2.04745 1.84122 2.20078 1.81128 2.27077 2.08548 2.12139 2.07570 1.94313 2.19520 2.14484 2.11493 2.20349 1.96446 2.10078 2.08779 2.09460 2.09801 2.09495 2.09023 1.88709 1.91723 1.92288 1.92777 1.90204 1.90676 1.92699 1.92609 1.88666 1.89708 1.90347 1.92354 2.06101 2.11086 2.11111 2.11411 2.08250 2.08656 2.11666 2.08019 2.08633 1.92985 1.94511 1.94551 1.87561 1.87589 1.88896 3.18771 3.15592 -1.47727 1.74626 0.79384 -2.26582 2.80881 -0.25084 0.00658 2.88167 -2.41990 0.45519 1.95357 -1.45453 0.10227 -3.06544 -3.10599 0.00949 3.06333 -0.08370 -0.00747 3.12868 -2.42815 1.75016 -0.35122 0.97431 -1.13057 3.05123 0.34597 -1.75169 2.42676 -3.05122 1.13430 -0.97043 0.00190 -3.13445 3.12121 0.00460 -2.24694 0.93289 0.92782 -2.17555 -3.12406 -0.00896 -0.01005 3.10504 -3.11693 0.02985 -0.01256 3.13422 3.11688 -0.02272 0.01331 -3.12629 0.00150 -3.13724 3.13788 -0.00086 -0.00305 -3.13916 3.13656 0.00045 0.00875 -3.13571 -3.11099 0.02774 -0.00797 3.12811 3.11177 -0.03533 1.55509 -2.64309 -0.53052 -1.56402 0.52098 2.63355 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 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2.06051 2.06621 2.05370 2.05669 2.06583 2.06160 2.64407 2.64343 2.84990 2.05036 2.05026 2.07013 2.06432 2.06442 2.14602 1.84231 1.90970 1.79929 1.94016 1.78430 2.16773 2.24854 1.86466 2.11989 2.08610 2.04744 1.84119 2.20077 1.81128 2.27078 2.08551 2.12136 2.07570 1.94312 2.19524 2.14481 2.11493 2.20349 1.96446 2.10077 2.08779 2.09461 2.09801 2.09493 2.09024 1.88704 1.91722 1.92287 1.92780 1.90205 1.90679 1.92697 1.92607 1.88664 1.89709 1.90351 1.92355 2.06101 2.11088 2.11109 2.11412 2.08250 2.08656 2.11665 2.08019 2.08633 1.92985 1.94510 1.94552 1.87559 1.87590 1.88897 3.18775 3.15599 -1.47751 1.74595 0.79368 -2.26605 2.80862 -0.25111 0.00672 2.88170 -2.41974 0.45523 1.95373 -1.45448 0.10223 -3.06553 -3.10597 0.00946 3.06351 -0.08370 -0.00737 3.12861 -2.42807 1.75024 -0.35116 0.97449 -1.13039 3.05140 0.34572 -1.75193 2.42653 -3.05158 1.13395 -0.97077 0.00177 -3.13440 3.12119 0.00470 -2.24719 0.93260 0.92763 -2.17576 -3.12396 -0.00901 -0.01002 3.10494 -3.11695 0.02983 -0.01254 3.13423 3.11690 -0.02271 0.01330 -3.12632 0.00149 -3.13724 3.13788 -0.00085 -0.00304 -3.13915 3.13658 0.00047 0.00874 -3.13572 -3.11098 0.02775 -0.00797 3.12812 3.11175 -0.03535 1.55594 -2.64227 -0.52969 -1.56315 0.52182 2.63440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001200 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.495427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.4485 1.4466 1.7949 1.6233 1.3932 1.3889 1.4711 1.4696 1.3204 1.3499 1.156 1.4669 1.3854 1.3996 1.4001 1.4164 1.3896 1.0832 1.3898 1.0825 1.0904 1.0934 1.0868 1.0884 1.0932 1.091 1.3992 1.3988 1.5081 1.085 1.0849 1.0955 1.0924 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 122.9561 105.5538 109.4195 103.0898 111.1642 102.2363 124.1984 128.8362 106.836 121.4615 119.5251 117.3104 105.4941 126.0956 103.7787 130.1056 119.4891 121.5464 118.929 111.333 125.7758 122.8905 121.1766 126.2508 112.5551 120.3657 119.6217 120.0119 120.2071 120.0318 119.7611 108.1221 109.8492 110.1728 110.4533 108.9788 109.2495 110.4084 110.3571 108.0977 108.6948 109.0608 110.2107 118.087 120.9432 120.9577 121.1299 119.3186 119.5514 121.2754 119.1858 119.538 110.5723 111.4465 111.4695 107.4645 107.4806 108.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 -1 182.6425 -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 -84.6415 100.0533 45.4835 -129.8216 160.9331 -14.372 0.377 165.1073 -138.6501 26.0803 111.9314 -83.3383 5.8594 -175.6367 -177.9599 0.544 175.5159 -4.7954 -0.4283 179.2604 -139.1225 100.2769 -20.1235 55.8236 -64.777 174.8226 19.8227 -100.3646 139.0431 -174.8222 64.9905 -55.6018 0.1086 -179.5906 178.8324 0.2634 -128.74 53.4505 53.1599 -124.6496 -178.9954 -0.5137 -0.576 177.9058 -178.5868 1.7105 -0.7196 179.5776 178.5843 -1.3018 0.7629 -179.1232 0.0857 -179.7508 179.7873 -0.0492 -0.1747 -179.8604 179.7117 0.026 0.5012 -179.6627 -178.2469 1.5892 -0.4568 179.2277 178.291 -2.0244 89.1004 -151.4378 -30.3966 -89.6116 29.8502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0438311757 0 0 0 0 0 0 0 0 0 0 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:1.3146,-2.9516,-1.7932;-1.1631,1.3255,.5914;-1.2386,1.0827,2.0051;-.2065,2.2223,.008;-.8088,-.2158,-.1535;-2.6517,1.5637,.0029;-1.1283,-2.2258,-1.0285;-4.2245,-1.2169,.0554;.4286,-.6562,-.5755;1.7025,.0404,-.4146;-1.7054,-1.2122,-.4459;.1692,-1.8948,-1.1117;2.5093,.2579,-1.5256;2.1567,.4449,.8384;-3.7727,1.8365,.8904;-2.7785,2.0079,-1.3761;4.1927,1.3027,-.143;3.7366,.8833,-1.3875;3.3839,1.0671,.9665;5.5066,2.0105,.0014;-3.0933,-1.1766,-.1569;2.1728,-.0543,-2.5054;1.5568,.2624,1.7211;-4.6684,1.4076,.445;-3.9142,2.9098,1.0309;-3.6273,1.3663,1.8568;-1.9833,1.6027,-1.9982;-2.7599,3.0959,-1.4575;-3.7245,1.6344,-1.7645;4.3481,1.0497,-2.2658;3.7211,1.3736,1.9491;5.3629,3.0918,.0461;6.0234,1.7152,.9143;6.1693,1.8047,-.8381; 0.000000 5.488111 0.000000 6.100942 1.436398 0.000000 5.685675 1.435137 2.520382 0.000000 3.831749 1.748148 2.555408 2.516528 0.000000 6.272655 1.618285 2.497368 2.532318 2.566620 0.000000 2.660734 3.903457 4.490056 4.659298 2.215356 4.212498 0.000000 6.091703 4.015349 4.243174 5.289068 3.565518 3.195053 3.432102 0.000000 2.745322 2.796865 3.530267 3.004856 1.379592 3.840709 2.256754 4.729086 0.000000 3.317044 3.297844 3.948649 2.929797 2.537834 4.631893 3.677753 6.077128 1.460773 0.000000 3.736524 2.794648 3.389925 3.774692 1.371971 2.966940 1.303792 2.568474 2.209130 3.631004 0.000000 1.700983 3.878931 4.534507 4.283116 2.166501 4.600136 1.341585 4.596318 1.374446 2.565561 2.103187 0.000000 3.435044 4.371296 5.214685 3.685953 3.621716 5.538732 4.432580 7.072390 2.463183 1.390125 4.592483 3.206491 0.000000 4.378415 3.443573 3.646437 3.071422 3.196044 5.007099 4.627004 6.640395 2.489536 1.392835 4.394512 3.636981 2.397446 0.000000 7.483901 2.675860 2.869190 3.693906 3.753179 1.455541 5.213198 3.197618 5.100342 5.908238 3.918419 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3.864484 8.887135 7.832285 2.152303 1.085003 3.386234 2.732381 8.091153 2.462641 4.946929 9.578951 9.360990 8.855744 6.993013 8.288752 8.622999 0.000000 6.301995 4.998045 4.493298 4.742383 5.245121 6.596253 6.790199 8.604133 4.639789 3.396324 6.509117 5.771135 3.861410 2.139918 7.326623 7.528191 2.151810 3.386125 1.084950 2.732197 7.610521 4.944583 2.456213 8.240612 7.677597 6.854129 7.215194 7.886883 8.420078 4.288067 0.000000 7.536951 6.750672 6.786511 5.828928 7.038530 8.257154 8.495335 10.562113 6.250668 4.807239 8.335979 7.319042 4.289962 4.293861 9.284865 8.729127 2.153005 3.046034 3.049564 1.095464 9.525499 5.110430 5.113068 10.211956 9.486013 9.110668 8.140969 8.903169 9.716799 3.155049 3.163475 0.000000 7.310148 7.088695 6.844722 6.481670 7.179559 8.689925 8.468490 10.713283 6.287236 4.843253 8.416323 7.251397 4.560974 4.065807 9.590247 9.392824 2.161567 3.393825 2.694179 1.092387 9.650790 5.499823 4.752471 10.499110 9.900352 9.227406 8.884152 9.696968 10.323002 3.716994 2.489377 1.763981 0.000000 6.897567 7.473075 7.556176 6.667392 7.338934 9.027117 8.382256 10.920824 6.280508 4.844142 8.497120 7.087607 4.067282 4.561593 10.124336 9.500142 2.161893 2.696691 3.392245 1.092443 9.812516 4.760508 5.495531 10.961763 10.486373 9.909224 8.815710 9.840586 10.396670 2.495247 3.713193 1.764208 1.770133 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:1.3371,3.5523,-.0511;-1.2365,-1.3765,-.0486;-1.0768,-1.8729,-1.4;-.4062,-1.8119,1.053;-.9004,.3843,-.1398;-2.8086,-1.4061,.3549;-1.1764,2.6048,-.155;-4.3628,1.2877,-.336;.3749,.9422,-.08;1.6415,.2026,-.0565;-1.7999,1.4414,-.1891;.1385,2.3072,-.0855;2.5871,.4869,.9354;1.9496,-.7535,-1.0318;-3.833,-1.8919,-.5826;-3.197,-1.2676,1.7655;4.1167,-1.1486,-.0049;3.8049,-.1819,.9574;3.1704,-1.417,-.9996;5.4233,-1.8999,.0457;-3.2092,1.3262,-.2725;2.3631,1.2296,1.6914;1.2371,-.9771,-1.8156;-4.6994,-1.234,-.5089;-4.1104,-2.9189,-.3299;-3.4531,-1.8635,-1.6004;-2.3891,-.8171,2.339;-3.4276,-2.2464,2.1943;-4.0729,-.6191,1.8137;4.5238,.0489,1.7365;3.3929,-2.1531,-1.7649;5.3237,-2.8049,.6548;5.7449,-2.2095,-.9513;6.2168,-1.2927,.4875; 0.4049347 0.2095824 0.1525265 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= 571 571 571 571 571 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= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 8.54D-08 NBFU= 555 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 6.64259403e-01 -1.46706102e+00 1.08997188e+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 0.009628413 -0.009553248 -0.005889063 -0.002057009 -0.000285226 -0.000981220 -0.000610228 -0.000845353 0.014464831 0.009635360 0.009728563 -0.005475210 0.000766083 0.005263282 0.001589536 -0.003661109 -0.000039771 -0.000277797 -0.002893936 -0.014058055 -0.006010803 -0.009052751 0.000224081 0.001789655 0.010061062 0.002673475 0.000195928 -0.002249828 -0.001598970 -0.000174934 -0.018927119 0.000808369 0.004533465 0.002041949 0.000676929 -0.001040763 -0.000665335 -0.000511241 -0.005621829 -0.002225195 -0.001084904 0.005215540 -0.007364071 0.001878411 0.005058765 -0.001542825 0.002114590 -0.008258729 0.002543044 0.001225223 0.000619459 0.002219116 0.000416112 -0.004721105 0.001041774 0.001496661 0.004775122 0.003528985 0.001175689 0.000268003 0.007077626 -0.000895496 -0.001607876 -0.000593880 -0.000683525 -0.000682681 -0.001408586 0.000116045 0.000341985 -0.000904878 -0.001426035 -0.001140847 0.000580677 0.002202217 0.000082783 0.001809675 -0.001038092 0.001050754 0.002016278 -0.000896341 0.000719829 0.000430977 0.002075048 0.000708814 -0.001764476 -0.001029376 -0.000122968 0.000853105 0.000208895 -0.001029512 0.000610507 0.000349093 0.001168751 -0.000588802 0.002366831 0.000204410 0.000642025 -0.000591512 0.002060503 0.001023371 -0.000462370 -0.001812792 0.018927119 0.004349746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1731.27122734771 -1731.27123051210 -0.000003164389 -1731.27123041665 0.000000095449 -1731.27123056686 -0.000000150200 -1731.27123057103 -0.000000004180 -1731.27123057217 -0.000000001136 -1731.27123057228 -0.000000000106 -1731.27123057227 0.000000000002 -1731.27123057217 0.000000000108 -1731.27123057226 -0.000000000097 -1731.27123057221 0.000000000055 -1731.27123057 11 1.726105674969e+03 -8.130443529132e+03 2.643834813824e+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) PT169372.200S 2022-06-15T14:42:40.000 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 0.483041 0.387868 -0.090105 0.046770 -0.238289 -0.410747 0.134886 -0.224931 0.902890 0.511443 0.961982 -0.753833 -0.630607 -0.255808 -0.331602 -0.351641 0.559726 -0.727236 -0.341983 -0.513305 -1.201751 0.127706 0.142749 0.187984 0.161802 0.207753 0.190234 0.185478 0.177627 0.120189 0.120586 0.172766 0.147316 0.141042 -0.00000 -101.56888 -89.12939 -19.16583 -19.16347 -14.42395 -14.39694 -14.34761 -14.34043 -10.29578 -10.27388 -10.25642 -10.24034 -10.23923 -10.23378 -10.20691 -10.19866 -10.19147 -10.18998 -10.18519 -10.18461 -10.17811 -9.48346 -8.18797 -7.24838 -7.23812 -7.23774 -6.15122 -6.15012 -6.14970 -1.18118 -1.06792 -1.06460 -0.98902 -0.93860 -0.93401 -0.88737 -0.87021 -0.81489 -0.78034 -0.76351 -0.76327 -0.76251 -0.71689 -0.68877 -0.64734 -0.63282 -0.62018 -0.59430 -0.59155 -0.55412 -0.54163 -0.53014 -0.52639 -0.50389 -0.50019 -0.48175 -0.47619 -0.47511 -0.46472 -0.44842 -0.44203 -0.43860 -0.43704 -0.43360 -0.42616 -0.40213 -0.39940 -0.39766 -0.39506 -0.39135 -0.38877 -0.37172 -0.36922 -0.36515 -0.36378 -0.35381 -0.35095 -0.33200 -0.32467 -0.31641 -0.30213 -0.27709 -0.26939 -0.24220 -0.07635 -0.03340 -0.02873 -0.02239 -0.01284 -0.01072 -0.00049 0.00609 0.00948 0.01569 0.01820 0.02116 0.02448 0.03070 0.03546 0.04240 0.04329 0.04621 0.04741 0.05163 0.05630 0.05945 0.06291 0.06581 0.06958 0.07076 0.07652 0.07973 0.08210 0.08607 0.09017 0.09277 0.09924 0.10062 0.10337 0.11017 0.11349 0.11656 0.11976 0.12193 0.12501 0.12625 0.13076 0.13510 0.13866 0.14046 0.14290 0.14726 0.15246 0.15807 0.16045 0.16404 0.16798 0.16938 0.17374 0.17810 0.18029 0.18575 0.18760 0.18974 0.19119 0.19508 0.19735 0.19970 0.20279 0.20953 0.21278 0.21790 0.22086 0.22280 0.22617 0.22977 0.23052 0.23617 0.23826 0.24135 0.24333 0.24612 0.24803 0.25529 0.25786 0.25915 0.26096 0.26342 0.26598 0.26716 0.27356 0.27496 0.28092 0.28374 0.28793 0.28881 0.29256 0.29572 0.29961 0.30575 0.30878 0.31408 0.31965 0.32196 0.32425 0.32639 0.32967 0.33041 0.33604 0.33729 0.34859 0.35068 0.35856 0.36090 0.36810 0.37688 0.38336 0.38709 0.39332 0.40132 0.40439 0.41652 0.42702 0.43241 0.44330 0.44909 0.46089 0.46126 0.46881 0.47229 0.47796 0.48838 0.49335 0.49842 0.51025 0.51623 0.52338 0.52621 0.53317 0.54230 0.54703 0.54848 0.55926 0.56920 0.57765 0.58271 0.58546 0.60021 0.60251 0.60781 0.61557 0.61908 0.62114 0.63031 0.63287 0.63735 0.64516 0.65545 0.66425 0.66737 0.67153 0.68879 0.69039 0.69221 0.69375 0.70805 0.71550 0.71723 0.72257 0.72544 0.73166 0.73760 0.74075 0.74356 0.75309 0.76258 0.76598 0.77454 0.77949 0.79071 0.79744 0.81667 0.82979 0.83650 0.84908 0.85449 0.86167 0.86842 0.87430 0.88494 0.88655 0.89290 0.89666 0.90188 0.90904 0.91027 0.92509 0.92775 0.93914 0.94544 0.95019 0.95158 0.95936 0.97315 0.97630 0.98555 0.99154 0.99684 1.00280 1.00634 1.02486 1.02756 1.03300 1.03652 1.04957 1.06040 1.06218 1.06563 1.07617 1.08353 1.10417 1.11055 1.12569 1.12890 1.14974 1.16183 1.16984 1.17438 1.19204 1.19371 1.20629 1.22009 1.23866 1.26020 1.26499 1.27882 1.29211 1.30317 1.31688 1.33830 1.34688 1.35085 1.35610 1.36362 1.39004 1.39985 1.41939 1.43349 1.43842 1.45325 1.46580 1.47494 1.47938 1.49248 1.50224 1.50994 1.51767 1.52614 1.52862 1.54041 1.54464 1.55138 1.56372 1.56895 1.57397 1.57930 1.58997 1.60275 1.60637 1.60751 1.61390 1.62761 1.64947 1.65402 1.66573 1.67406 1.67864 1.70084 1.70601 1.71114 1.73070 1.73872 1.74419 1.75882 1.77262 1.78954 1.80267 1.81195 1.82017 1.82261 1.83010 1.85111 1.86700 1.89784 1.91217 1.91897 1.92976 1.94066 1.94707 1.95910 1.97073 1.98980 2.00376 2.00952 2.02029 2.02312 2.03446 2.04072 2.05579 2.05844 2.07654 2.08586 2.09325 2.10638 2.11619 2.13034 2.15023 2.16948 2.17558 2.19259 2.20881 2.21888 2.23502 2.26046 2.28909 2.32974 2.33567 2.35726 2.36743 2.38579 2.39291 2.40808 2.41497 2.42242 2.42452 2.43097 2.44246 2.45114 2.50079 2.51491 2.51999 2.53247 2.53849 2.54339 2.54628 2.55125 2.55377 2.57964 2.58796 2.59485 2.59978 2.63880 2.64601 2.66041 2.66727 2.67709 2.68631 2.69831 2.70121 2.71330 2.71498 2.73078 2.73607 2.74545 2.76200 2.77517 2.78594 2.79049 2.79685 2.80941 2.81616 2.83096 2.83683 2.85199 2.85631 2.86898 2.87613 2.88060 2.88771 2.89866 2.91527 2.92742 2.92927 2.94596 2.95151 2.96192 2.97531 2.99124 3.00040 3.01315 3.03640 3.05391 3.06440 3.11520 3.12939 3.14663 3.16849 3.19396 3.19865 3.21584 3.29688 3.35834 3.38760 3.43490 3.45270 3.48300 3.50052 3.50683 3.58603 3.59123 3.60174 3.64738 3.66032 3.69874 3.73934 3.74577 3.75906 3.79826 3.80711 3.81588 3.82606 3.87470 3.92864 3.94128 3.98949 4.00435 4.01963 4.07594 4.14975 4.16766 4.26612 4.38036 4.41348 4.49875 4.52118 4.64830 4.73919 4.78088 4.84371 5.02816 5.05918 5.10563 5.13432 5.18032 5.25308 5.29730 8.18357 9.81371 17.36621 17.44475 17.52515 23.62272 23.73351 23.79583 23.91414 23.91894 23.92819 23.94920 23.97265 24.01750 24.06902 24.10025 24.18010 24.50094 25.88052 26.15980 26.77254 35.42204 35.47500 35.67189 35.89366 49.85823 49.91946 189.29485 215.81216 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 0.514650 0.478552 -0.087711 0.034041 -0.291804 -0.455869 0.109625 -0.207916 0.606683 0.688456 1.199025 -0.547597 -0.725899 -0.345791 -0.298319 -0.332955 0.632754 -0.655690 -0.461753 -0.506805 -1.443078 0.130991 0.151093 0.196795 0.164943 0.194578 0.186067 0.177543 0.188547 0.123094 0.121240 0.173873 0.144832 0.143806 -0.00000 3.78469705e-01 -1.57315164e+00 6.50442353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9620 -3.9986 1.6533 4.4325 -126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116 9.2458 -10.8753 1.6295 11.9610 -3.9295 2.3116 77.7823 -46.4324 8.1328 5.8357 -93.2660 29.0580 -9.0139 -1.9945 2.2304 10.9712 -6207.1997 -2833.0436 -606.1590 235.9357 -10.1693 139.2908 3.4027 -18.7393 4.7197 -1433.4294 -1081.9361 -564.2232 31.8159 -21.4154 24.3270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1731.2712306 2.777E-9 1.094E-5 6.7678457,-7.9113273,1.1434816,-9.441851,-0.9787469,-1.6307763 C01 [X(C13H13Cl1N4O2S1)] 0.3805442 1.7017757 -0.0163118 0.000004126 -0.000005445 -0.000000493 0.000038507 0.000013621 0.000033721 -0.000013923 0.000007883 -0.000020217 -0.000014860 -0.000001214 0.000005810 0.000032462 -0.000026029 0.000001677 -0.000011661 -0.000005296 -0.000013152 0.000001703 -0.000040476 0.000001595 -0.000011637 -0.000000078 -0.000001024 -0.000016801 0.000003203 0.000000566 -0.000000590 -0.000001367 -0.000001446 -0.000035524 0.000038052 -0.000007345 0.000007022 0.000009625 -0.000009369 0.000003620 0.000002993 -0.000005318 -0.000004333 -0.000000306 0.000002102 -0.000007214 0.000005389 0.000016596 -0.000000745 0.000005430 -0.000008429 -0.000001901 -0.000000737 0.000003109 -0.000002998 -0.000002334 -0.000002822 0.000002535 0.000002602 0.000001395 0.000005174 -0.000000150 -0.000000415 0.000022726 -0.000006324 0.000003373 -0.000000939 -0.000000276 0.000001155 -0.000004628 0.000000457 -0.000002346 0.000002770 -0.000003642 -0.000003022 0.000000217 -0.000000159 -0.000001982 0.000003176 -0.000000491 0.000000189 0.000003058 0.000000759 0.000001371 -0.000000886 0.000001146 0.000001205 0.000001214 -0.000001222 0.000002801 0.000001346 0.000001332 0.000000466 0.000000926 -0.000000270 -0.000000022 -0.000000739 0.000001844 0.000000031 -0.000000638 0.000000737 0.000000810 -0.000000564 0.000000743 -0.000000570 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:1.3757,-3.0845,-1.6967;-1.0998,1.4731,.3074;-.8725,1.4138,1.7368;-.3093,2.296,-.5817;-.7941,-.1888,-.2978;-2.6869,1.6573,.0204;-1.1121,-2.2454,-1.12;-4.2617,-1.0936,-.2992;.4664,-.6831,-.6264;1.7448,.0073,-.4248;-1.711,-1.1829,-.6142;.2041,-1.9459,-1.1323;2.6413,.1232,-1.4934;2.113,.5165,.8264;-3.6604,1.7484,1.1195;-3.138,2.0701,-1.3159;4.2412,1.2717,-.0722;3.8697,.7477,-1.3152;3.3439,1.14,.9928;5.5588,1.9832,.107;-3.1129,-1.1064,-.4269;2.3707,-.273,-2.4646;1.4393,.4239,1.6686;-4.5418,1.1701,.8407;-3.9285,2.7942,1.2922;-3.2378,1.3318,2.03;-2.3645,1.8724,-2.0555;-3.3679,3.1388,-1.3264;-4.0276,1.4907,-1.5672;4.55,.8318,-2.1563;3.6133,1.5266,1.9701;5.4506,3.0527,-.1042;5.9288,1.887,1.1303;6.3207,1.5904,-.5703; Gaussian 16 GINC-DEPAZ17 APULGAR Optimization cyazofamid CONF7 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:1.3757,-3.0845,-1.6967;-1.0998,1.4731,.3074;-.8725,1.4138,1.7368;-.3093,2.296,-.5817;-.7941,-.1888,-.2978;-2.6869,1.6573,.0204;-1.1121,-2.2454,-1.12;-4.2617,-1.0936,-.2992;.4664,-.6831,-.6264;1.7448,.0073,-.4248;-1.711,-1.1829,-.6142;.2041,-1.9459,-1.1323;2.6413,.1232,-1.4934;2.113,.5165,.8264;-3.6604,1.7484,1.1195;-3.138,2.0701,-1.3159;4.2412,1.2717,-.0722;3.8697,.7477,-1.3152;3.3439,1.14,.9928;5.5588,1.9832,.107;-3.1129,-1.1064,-.4269;2.3707,-.273,-2.4646;1.4393,.4239,1.6686;-4.5418,1.1701,.8407;-3.9285,2.7942,1.2922;-3.2378,1.3318,2.03;-2.3645,1.8724,-2.0555;-3.3679,3.1388,-1.3264;-4.0276,1.4907,-1.5672;4.55,.8318,-2.1563;3.6133,1.5266,1.9701;5.4506,3.0527,-.1042;5.9288,1.887,1.1303;6.3207,1.5904,-.5703; Optimization cyazofamid CONF7 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/CONF7/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 1.4485 1.4466 1.7949 1.6233 1.3932 1.3889 1.4711 1.4696 1.3204 1.3499 1.156 1.4669 1.3854 1.3996 1.4001 1.4164 1.3896 1.0832 1.3898 1.0825 1.0904 1.0934 1.0868 1.0884 1.0932 1.091 1.3992 1.3988 1.5081 1.085 1.0849 1.0955 1.0924 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 122.9561 105.5538 109.4195 103.0898 111.1642 102.2363 124.1984 128.8362 106.836 121.4615 119.5251 117.3104 105.4941 126.0956 103.7787 130.1056 119.4891 121.5464 118.929 111.333 125.7758 122.8905 121.1766 126.2508 112.5551 120.3657 119.6217 120.0119 120.2071 120.0318 119.7611 108.1221 109.8492 110.1728 110.4533 108.9788 109.2495 110.4084 110.3571 108.0977 108.6948 109.0608 110.2107 118.087 120.9432 120.9577 121.1299 119.3186 119.5514 121.2754 119.1858 119.538 110.5723 111.4465 111.4695 107.4645 107.4806 108.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 -1 -2 182.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8209 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 -84.6415 100.0533 45.4835 -129.8216 160.9331 -14.372 0.377 165.1073 -138.6501 26.0803 111.9314 -83.3383 5.8594 -175.6367 -177.9599 0.544 175.5159 -4.7954 -0.4283 179.2604 -139.1225 100.2769 -20.1235 55.8236 -64.777 174.8226 19.8227 -100.3646 139.0431 -174.8222 64.9905 -55.6018 0.1086 -179.5906 178.8324 0.2634 -128.74 53.4505 53.1599 -124.6496 -178.9954 -0.5137 -0.576 177.9058 -178.5868 1.7105 -0.7196 179.5776 178.5843 -1.3018 0.7629 -179.1232 0.0857 -179.7508 179.7873 -0.0492 -0.1747 -179.8604 179.7117 0.026 0.5012 -179.6627 -178.2469 1.5892 -0.4568 179.2277 178.291 -2.0244 89.1004 -151.4378 -30.3966 -89.6116 29.8502 150.8914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00125 0.00186 0.00211 0.00276 0.00473 0.00963 0.01118 0.01512 0.01644 0.01729 0.02000 0.02050 0.02216 0.02406 0.02510 0.02688 0.02776 0.02862 0.03184 0.04096 0.05332 0.05624 0.05877 0.06011 0.06099 0.06172 0.06231 0.08920 0.09636 0.10232 0.11660 0.11881 0.12113 0.12237 0.12410 0.12545 0.12933 0.13447 0.13833 0.13985 0.14495 0.14691 0.16513 0.17156 0.17402 0.17684 0.17786 0.18434 0.18473 0.19262 0.19448 0.19457 0.19902 0.20233 0.20308 0.20400 0.20974 0.22471 0.24497 0.26177 0.28427 0.29559 0.31086 0.32144 0.32752 0.33119 0.33137 0.33472 0.33500 0.33810 0.34237 0.34326 0.35171 0.35231 0.35523 0.35659 0.35697 0.36033 0.36337 0.36891 0.39366 0.41125 0.41401 0.41884 0.42800 0.45462 0.45979 0.46346 0.47616 0.50522 0.55532 0.61919 0.62778 0.86635 1.21346 Angle between quadratic step and forces= 77.23 degrees. 1 2 0.00040834 0.00000009 0.00000006 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 3.26652 2.73735 2.73359 3.39183 3.06764 2.63277 2.62463 2.78002 2.77706 2.49521 2.55090 2.18451 2.77201 2.61807 2.64495 2.64577 2.67663 2.62588 2.04691 2.62634 2.04562 2.06051 2.06621 2.05370 2.05669 2.06582 2.06160 2.64406 2.64342 2.84989 2.05036 2.05026 2.07013 2.06431 2.06442 2.14599 1.84226 1.90973 1.79926 1.94018 1.78436 2.16767 2.24862 1.86464 2.11990 2.08611 2.04745 1.84122 2.20078 1.81128 2.27077 2.08548 2.12139 2.07570 1.94313 2.19520 2.14484 2.11493 2.20349 1.96446 2.10078 2.08779 2.09460 2.09801 2.09495 2.09023 1.88709 1.91723 1.92288 1.92777 1.90204 1.90676 1.92699 1.92609 1.88666 1.89708 1.90347 1.92354 2.06101 2.11086 2.11111 2.11411 2.08250 2.08656 2.11666 2.08019 2.08633 1.92985 1.94511 1.94551 1.87561 1.87589 1.88896 3.18771 3.15592 -1.47727 1.74626 0.79384 -2.26582 2.80881 -0.25084 0.00658 2.88167 -2.41990 0.45519 1.95357 -1.45453 0.10227 -3.06544 -3.10599 0.00949 3.06333 -0.08370 -0.00747 3.12868 -2.42815 1.75016 -0.35122 0.97431 -1.13057 3.05123 0.34597 -1.75169 2.42676 -3.05122 1.13430 -0.97043 0.00190 -3.13445 3.12121 0.00460 -2.24694 0.93289 0.92782 -2.17555 -3.12406 -0.00896 -0.01005 3.10504 -3.11693 0.02985 -0.01256 3.13422 3.11688 -0.02272 0.01331 -3.12629 0.00150 -3.13724 3.13788 -0.00086 -0.00305 -3.13916 3.13656 0.00045 0.00875 -3.13571 -3.11099 0.02774 -0.00797 3.12811 3.11177 -0.03533 1.55509 -2.64309 -0.53052 -1.56402 0.52098 2.63355 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00020 0.00007 -0.00006 0.00002 0.00004 0.00001 0.00008 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00007 -0.00003 0.00002 -0.00002 -0.00008 0.00009 -0.00013 0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00006 -0.00007 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00008 -0.00063 -0.00024 -0.00055 -0.00016 -0.00059 -0.00020 0.00031 0.00013 0.00031 0.00013 0.00034 0.00016 0.00041 0.00025 0.00008 -0.00007 -0.00018 -0.00047 0.00016 -0.00013 0.00039 0.00039 0.00039 0.00057 0.00057 0.00058 -0.00032 -0.00030 -0.00029 -0.00050 -0.00048 -0.00046 -0.00017 0.00011 -0.00003 0.00012 -0.00050 -0.00056 -0.00030 -0.00036 0.00014 -0.00003 -0.00003 -0.00020 -0.00004 -0.00005 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00046 0.00044 0.00045 0.00048 0.00046 0.00048 0.00003 -0.00004 -0.00002 0.00020 0.00007 -0.00006 0.00002 0.00004 0.00001 0.00008 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00007 -0.00003 0.00002 -0.00002 -0.00008 0.00009 -0.00013 0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00006 -0.00007 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00008 -0.00063 -0.00024 -0.00055 -0.00016 -0.00059 -0.00020 0.00031 0.00013 0.00031 0.00013 0.00034 0.00016 0.00041 0.00025 0.00008 -0.00007 -0.00018 -0.00047 0.00016 -0.00013 0.00039 0.00039 0.00039 0.00057 0.00057 0.00058 -0.00032 -0.00030 -0.00029 -0.00050 -0.00048 -0.00046 -0.00017 0.00011 -0.00003 0.00012 -0.00050 -0.00056 -0.00030 -0.00036 0.00014 -0.00003 -0.00003 -0.00020 -0.00004 -0.00005 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00046 0.00044 0.00045 0.00048 0.00046 0.00048 3.26654 2.73731 2.73357 3.39204 3.06771 2.63272 2.62465 2.78007 2.77707 2.49529 2.55092 2.18452 2.77199 2.61809 2.64495 2.64578 2.67658 2.62588 2.04691 2.62634 2.04563 2.06051 2.06621 2.05370 2.05669 2.06583 2.06161 2.64407 2.64343 2.84990 2.05036 2.05026 2.07013 2.06432 2.06441 2.14602 1.84234 1.90970 1.79927 1.94016 1.78428 2.16776 2.24849 1.86466 2.11989 2.08608 2.04745 1.84120 2.20072 1.81130 2.27081 2.08554 2.12132 2.07571 1.94311 2.19526 2.14480 2.11491 2.20350 1.96446 2.10076 2.08779 2.09462 2.09802 2.09493 2.09024 1.88707 1.91719 1.92285 1.92781 1.90206 1.90680 1.92697 1.92607 1.88665 1.89709 1.90351 1.92354 2.06101 2.11086 2.11110 2.11412 2.08251 2.08655 2.11664 2.08020 2.08633 1.92984 1.94510 1.94552 1.87560 1.87590 1.88897 3.18774 3.15600 -1.47790 1.74602 0.79329 -2.26597 2.80822 -0.25104 0.00689 2.88179 -2.41959 0.45532 1.95391 -1.45437 0.10268 -3.06519 -3.10590 0.00942 3.06315 -0.08416 -0.00732 3.12855 -2.42775 1.75055 -0.35083 0.97488 -1.13000 3.05181 0.34565 -1.75200 2.42647 -3.05172 1.13382 -0.97090 0.00173 -3.13434 3.12118 0.00472 -2.24743 0.93232 0.92752 -2.17591 -3.12392 -0.00899 -0.01008 3.10484 -3.11697 0.02980 -0.01254 3.13423 3.11693 -0.02268 0.01329 -3.12632 0.00149 -3.13724 3.13788 -0.00085 -0.00304 -3.13914 3.13658 0.00047 0.00874 -3.13572 -3.11097 0.02774 -0.00797 3.12811 3.11175 -0.03536 1.55556 -2.64265 -0.53007 -1.56353 0.52144 2.63403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001896 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.224665e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 84 84 2029.2756220382 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 -0.0438122713 0.000000 5.560227 0.000000 6.089254 1.448542 0.000000 5.747416 1.446555 2.543733 0.000000 3.879454 1.794881 2.591177 2.547581 0.000000 6.475918 1.623326 2.509402 2.534429 2.663055 0.000000 2.688116 3.983081 4.648561 4.643189 2.237589 4.360208 0.000000 6.139865 4.117470 4.681774 5.214490 3.583711 3.185808 3.452636 0.000000 2.782001 2.823761 3.431355 3.078743 1.393204 3.979738 2.275138 4.757147 0.000000 3.363566 3.282707 3.674398 3.079300 2.549657 4.749768 3.704101 6.107899 1.466882 0.000000 3.783629 2.877012 3.601873 3.750839 1.388894 3.069456 1.320407 2.571659 2.234039 3.659960 0.000000 1.728566 3.932139 4.547337 4.308168 2.186288 4.761150 1.349880 4.622088 1.385425 2.586406 2.125545 0.000000 3.454337 4.365814 4.944354 3.775996 3.650847 5.747506 4.453962 7.110424 2.476304 1.399646 4.628303 3.217379 0.000000 4.458396 3.392086 3.247697 3.319121 3.195719 4.998973 4.671021 6.670593 2.502194 1.400081 4.425683 3.680209 2.411445 0.000000 7.526684 2.700414 2.874926 3.797880 3.738627 1.471126 5.240237 3.232811 5.098082 5.884957 3.924105 5.801057 7.012826 5.910659 0.000000 6.862128 2.673205 3.857714 2.931204 3.410761 1.469557 4.771417 3.507857 4.587701 5.375061 3.620858 5.227910 6.100988 5.880156 2.511497 0.000000 5.461409 5.358246 5.426138 4.692113 5.247725 6.939425 6.490494 8.828722 4.286943 2.820465 6.461272 5.270237 2.428749 2.430403 8.005196 7.525798 0.000000 4.588211 5.277752 5.678659 4.516560 4.864516 6.752756 5.815132 8.398994 3.755597 2.419963 5.946695 4.552586 1.389556 2.779512 7.976963 7.131413 1.399178 0.000000 5.380931 4.508548 4.290313 4.142602 4.533735 6.130534 5.981783 8.031445 3.771713 2.418628 5.790592 4.888523 2.776518 1.389798 7.031830 6.943398 1.398838 2.399461 0.000000 6.814217 6.681084 6.659010 5.916619 6.726147 8.252553 7.993008 10.299244 5.794812 4.328207 7.962075 6.756248 3.812198 3.813403 9.277614 8.812878 1.508097 2.530222 2.530112 0.000000 5.066852 3.353446 4.006553 4.411437 2.497077 2.831873 2.404349 1.155991 3.609719 4.983753 1.416409 3.493470 5.979949 5.613804 3.292592 3.298662 7.737203 7.278994 6.982295 9.221122 0.000000 3.079661 4.772487 5.569133 4.162627 3.836420 5.956496 4.222384 7.025072 2.678378 2.151971 4.572982 3.044337 1.083178 3.394087 7.301098 6.095542 3.407095 2.147048 3.859691 4.676214 5.909037 0.000000 4.861949 3.066031 2.515811 3.409691 3.038133 4.611203 4.627266 6.219079 2.727429 2.156169 4.209248 3.871259 3.396072 1.082497 5.297455 5.706942 3.405822 3.861948 2.144041 4.673347 5.239808 4.293714 0.000000 7.717358 3.496235 3.784925 4.604869 4.145852 2.085906 5.222386 2.549937 5.537894 6.517285 3.958154 6.010421 7.624987 6.686831 1.090376 2.726084 8.830902 8.693659 7.887211 10.159779 2.971752 7.796805 6.084057 0.000000 8.463377 3.273727 3.382639 4.105916 4.609936 2.109987 6.256956 4.214100 5.923497 6.549956 4.936564 6.739813 7.619472 6.473427 1.093391 2.819854 8.421672 8.473455 7.464209 9.595409 4.340023 7.949950 5.879965 1.793779 0.000000 7.394397 2.749268 2.384796 4.040615 3.701696 2.109021 5.218989 3.515097 4.983660 5.710233 3.955608 5.708724 6.959780 5.544796 1.086771 3.427812 7.769080 7.877074 6.665695 9.027878 3.463642 7.364224 4.778126 1.772217 1.777661 0.000000 6.220022 2.709668 4.100934 2.564276 3.131200 2.111767 4.404558 3.934621 4.072660 4.798340 3.440807 4.693484 5.332259 5.494673 3.431574 1.088353 6.923125 6.377927 6.512634 8.213812 3.476488 5.214589 5.516875 3.690826 3.808337 4.212631 0.000000 7.833802 3.253944 4.311030 3.258826 4.330754 2.114795 5.841311 4.445973 5.458768 6.062900 4.682871 6.216919 6.725447 6.445985 2.828599 1.093186 7.934590 7.622354 7.377128 9.114580 4.346929 6.772542 6.280888 3.154336 2.699981 3.814049 1.772648 0.000000 7.081374 3.476614 4.569128 3.930123 3.858515 2.084663 4.760172 2.888135 5.080024 6.068512 3.663773 5.468685 6.808062 6.662265 2.723927 1.090954 8.405773 7.936217 7.811300 9.743967 2.980330 6.697369 6.441746 2.483026 3.144091 3.686311 1.774880 1.791444 0.000000 5.062060 6.196802 6.700608 5.313723 5.749328 7.602028 6.527042 9.208786 4.616413 3.398040 6.755491 5.258416 2.141169 3.864484 8.887135 7.832285 2.152303 1.085003 3.386234 2.732381 8.091153 2.462641 4.946929 9.578951 9.360990 8.855744 6.993013 8.288752 8.622999 0.000000 6.301995 4.998045 4.493298 4.742383 5.245121 6.596253 6.790199 8.604133 4.639789 3.396324 6.509117 5.771135 3.861410 2.139918 7.326623 7.528191 2.151810 3.386125 1.084950 2.732197 7.610521 4.944583 2.456213 8.240612 7.677597 6.854129 7.215194 7.886883 8.420078 4.288067 0.000000 7.536951 6.750672 6.786511 5.828928 7.038530 8.257154 8.495335 10.562113 6.250668 4.807239 8.335979 7.319042 4.289962 4.293861 9.284865 8.729127 2.153005 3.046034 3.049564 1.095464 9.525499 5.110430 5.113068 10.211956 9.486013 9.110668 8.140969 8.903169 9.716799 3.155049 3.163475 0.000000 7.310148 7.088695 6.844722 6.481670 7.179559 8.689925 8.468490 10.713283 6.287236 4.843253 8.416323 7.251397 4.560974 4.065807 9.590247 9.392824 2.161567 3.393825 2.694179 1.092387 9.650790 5.499823 4.752471 10.499110 9.900352 9.227406 8.884152 9.696968 10.323002 3.716994 2.489377 1.763981 0.000000 6.897567 7.473075 7.556176 6.667392 7.338934 9.027117 8.382256 10.920824 6.280508 4.844142 8.497120 7.087607 4.067282 4.561593 10.124336 9.500142 2.161893 2.696691 3.392245 1.092443 9.812516 4.760508 5.495531 10.961763 10.486373 9.909224 8.815710 9.840586 10.396670 2.495247 3.713193 1.764208 1.770133 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:1.3371,3.5523,-.0511;-1.2365,-1.3765,-.0486;-1.0768,-1.8729,-1.4;-.4062,-1.8119,1.053;-.9004,.3843,-.1398;-2.8086,-1.4061,.3549;-1.1764,2.6048,-.155;-4.3628,1.2877,-.336;.3749,.9422,-.08;1.6415,.2026,-.0565;-1.7999,1.4414,-.1891;.1385,2.3072,-.0855;2.5871,.4869,.9354;1.9496,-.7535,-1.0318;-3.833,-1.8919,-.5826;-3.197,-1.2676,1.7655;4.1167,-1.1486,-.0049;3.8049,-.1819,.9574;3.1704,-1.417,-.9996;5.4233,-1.8999,.0457;-3.2092,1.3262,-.2725;2.3631,1.2296,1.6914;1.2371,-.9771,-1.8156;-4.6994,-1.234,-.5089;-4.1104,-2.9189,-.3299;-3.4531,-1.8635,-1.6004;-2.3891,-.8171,2.339;-3.4276,-2.2464,2.1943;-4.0729,-.6191,1.8137;4.5238,.0489,1.7365;3.3929,-2.1531,-1.7649;5.3237,-2.8049,.6548;5.7449,-2.2095,-.9513;6.2168,-1.2927,.4875; 0.4049347 0.2095824 0.1525265 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= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 8.54D-08 NBFU= 555 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.27123057219 -1731.27123057223 -0.000000000037 -1731.27123057 2 1.726105674881e+03 -8.130443528406e+03 2.643834813186e+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= 800000000 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 79.03% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 3.79D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 1.07D+02 2.02D+00. 102 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 3.44D+00 1.69D-01. 102 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 1.50D-02 9.24D-03. 102 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 4.65D-05 5.08D-04. 96 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 9.19D-08 1.81D-05. 50 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 1.32D-10 6.91D-07. 4 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 1.69D-13 2.64D-08. 2 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 2.16D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.42D-15 Solved reduced A of dimension 662 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.524 -16.428 212.390 9.583 10.138 154.989 448.171 -26.254 323.932 25.914 28.173 268.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66789.399S 2022-06-15T15:29:06.000 -101.56888 -89.12939 -19.16583 -19.16347 -14.42395 -14.39694 -14.34761 -14.34043 -10.29578 -10.27388 -10.25642 -10.24034 -10.23923 -10.23378 -10.20691 -10.19866 -10.19147 -10.18998 -10.18519 -10.18461 -10.17811 -9.48346 -8.18797 -7.24838 -7.23812 -7.23774 -6.15122 -6.15012 -6.14970 -1.18118 -1.06792 -1.06460 -0.98902 -0.93860 -0.93401 -0.88737 -0.87021 -0.81489 -0.78034 -0.76351 -0.76327 -0.76251 -0.71689 -0.68877 -0.64734 -0.63282 -0.62018 -0.59430 -0.59155 -0.55412 -0.54163 -0.53014 -0.52639 -0.50389 -0.50019 -0.48175 -0.47619 -0.47511 -0.46472 -0.44842 -0.44203 -0.43860 -0.43704 -0.43360 -0.42616 -0.40213 -0.39940 -0.39766 -0.39506 -0.39135 -0.38877 -0.37172 -0.36922 -0.36515 -0.36378 -0.35381 -0.35095 -0.33200 -0.32467 -0.31641 -0.30213 -0.27709 -0.26939 -0.24220 -0.07635 -0.03340 -0.02873 -0.02239 -0.01284 -0.01072 -0.00049 0.00609 0.00948 0.01569 0.01820 0.02116 0.02448 0.03070 0.03546 0.04240 0.04329 0.04621 0.04741 0.05163 0.05630 0.05945 0.06291 0.06581 0.06958 0.07076 0.07652 0.07973 0.08210 0.08607 0.09017 0.09277 0.09924 0.10062 0.10337 0.11017 0.11349 0.11656 0.11976 0.12193 0.12501 0.12625 0.13076 0.13510 0.13866 0.14046 0.14290 0.14726 0.15246 0.15807 0.16045 0.16404 0.16798 0.16938 0.17374 0.17810 0.18029 0.18575 0.18760 0.18974 0.19119 0.19508 0.19735 0.19970 0.20279 0.20953 0.21278 0.21790 0.22086 0.22280 0.22617 0.22977 0.23052 0.23617 0.23826 0.24135 0.24333 0.24612 0.24803 0.25529 0.25786 0.25915 0.26096 0.26342 0.26598 0.26716 0.27356 0.27496 0.28092 0.28374 0.28793 0.28881 0.29256 0.29572 0.29961 0.30575 0.30878 0.31408 0.31965 0.32196 0.32425 0.32639 0.32967 0.33041 0.33604 0.33729 0.34859 0.35068 0.35856 0.36090 0.36810 0.37688 0.38336 0.38709 0.39332 0.40132 0.40439 0.41652 0.42702 0.43241 0.44330 0.44909 0.46089 0.46126 0.46881 0.47229 0.47796 0.48838 0.49335 0.49842 0.51025 0.51623 0.52338 0.52621 0.53317 0.54230 0.54703 0.54848 0.55926 0.56920 0.57765 0.58271 0.58546 0.60021 0.60251 0.60781 0.61557 0.61908 0.62114 0.63031 0.63287 0.63735 0.64516 0.65545 0.66425 0.66737 0.67153 0.68879 0.69039 0.69221 0.69375 0.70805 0.71550 0.71723 0.72257 0.72544 0.73166 0.73760 0.74075 0.74356 0.75309 0.76258 0.76598 0.77454 0.77949 0.79071 0.79744 0.81667 0.82979 0.83650 0.84908 0.85449 0.86167 0.86842 0.87430 0.88494 0.88655 0.89290 0.89666 0.90188 0.90904 0.91027 0.92509 0.92775 0.93914 0.94544 0.95019 0.95158 0.95936 0.97315 0.97630 0.98555 0.99154 0.99684 1.00280 1.00634 1.02486 1.02756 1.03300 1.03652 1.04957 1.06040 1.06218 1.06563 1.07617 1.08353 1.10417 1.11055 1.12569 1.12890 1.14974 1.16183 1.16984 1.17438 1.19204 1.19371 1.20629 1.22009 1.23866 1.26020 1.26499 1.27882 1.29211 1.30317 1.31688 1.33830 1.34688 1.35085 1.35610 1.36362 1.39004 1.39985 1.41939 1.43349 1.43842 1.45325 1.46580 1.47494 1.47938 1.49248 1.50224 1.50994 1.51767 1.52614 1.52862 1.54041 1.54464 1.55138 1.56372 1.56895 1.57397 1.57930 1.58997 1.60275 1.60637 1.60751 1.61390 1.62761 1.64947 1.65402 1.66573 1.67406 1.67864 1.70084 1.70601 1.71114 1.73070 1.73872 1.74419 1.75882 1.77262 1.78954 1.80267 1.81195 1.82017 1.82261 1.83010 1.85111 1.86700 1.89784 1.91217 1.91897 1.92976 1.94066 1.94707 1.95910 1.97073 1.98980 2.00376 2.00952 2.02029 2.02312 2.03446 2.04072 2.05579 2.05844 2.07654 2.08586 2.09325 2.10638 2.11619 2.13034 2.15023 2.16948 2.17558 2.19259 2.20881 2.21888 2.23502 2.26046 2.28909 2.32974 2.33567 2.35726 2.36743 2.38579 2.39291 2.40808 2.41497 2.42242 2.42452 2.43097 2.44246 2.45114 2.50079 2.51491 2.51999 2.53247 2.53849 2.54339 2.54628 2.55125 2.55377 2.57964 2.58796 2.59485 2.59978 2.63880 2.64601 2.66041 2.66727 2.67709 2.68631 2.69831 2.70121 2.71330 2.71498 2.73078 2.73607 2.74545 2.76200 2.77517 2.78594 2.79049 2.79685 2.80941 2.81616 2.83096 2.83683 2.85199 2.85631 2.86898 2.87613 2.88060 2.88771 2.89866 2.91527 2.92742 2.92927 2.94596 2.95151 2.96192 2.97531 2.99124 3.00040 3.01315 3.03640 3.05391 3.06440 3.11520 3.12939 3.14663 3.16849 3.19396 3.19865 3.21584 3.29688 3.35834 3.38760 3.43490 3.45270 3.48300 3.50052 3.50683 3.58603 3.59123 3.60174 3.64738 3.66032 3.69874 3.73934 3.74577 3.75906 3.79826 3.80711 3.81588 3.82606 3.87470 3.92864 3.94128 3.98949 4.00435 4.01963 4.07594 4.14975 4.16766 4.26612 4.38036 4.41348 4.49875 4.52118 4.64830 4.73919 4.78088 4.84371 5.02816 5.05918 5.10563 5.13432 5.18032 5.25308 5.29730 8.18357 9.81371 17.36621 17.44475 17.52515 23.62272 23.73351 23.79583 23.91414 23.91894 23.92819 23.94920 23.97265 24.01750 24.06902 24.10025 24.18010 24.50094 25.88052 26.15980 26.77254 35.42204 35.47500 35.67189 35.89366 49.85823 49.91946 189.29485 215.81216 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 0.514650 0.478552 -0.087711 0.034041 -0.291804 -0.455869 0.109625 -0.207916 0.606683 0.688456 1.199025 -0.547597 -0.725899 -0.345791 -0.298319 -0.332955 0.632754 -0.655690 -0.461753 -0.506805 -1.443078 0.130991 0.151093 0.196795 0.164943 0.194578 0.186067 0.177543 0.188547 0.123094 0.121240 0.173873 0.144832 0.143806 -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 0.514650 0.478552 -0.087711 0.034041 -0.291804 -0.455869 0.109625 -0.207916 0.606683 0.688456 1.199025 -0.547597 -0.594908 -0.194698 0.257997 0.219202 0.632754 -0.532596 -0.340513 -0.044294 -1.443078 -0.00000 3.78469645e-01 -1.57315173e+00 6.50442315e-01 3.09523947e+02 -1.64281396e+01 2.12389887e+02 9.58344010e+00 1.01378956e+01 1.54988508e+02 -3.2681 -0.0014 -0.0013 0.0007 1.6257 2.3444 27.8671 32.5632 36.8845 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 27.8631 32.5629 36.8807 43.7587 63.6566 89.0456 103.2436 132.8415 134.0044 142.4991 159.3633 161.3441 177.8648 187.0703 211.9190 235.5626 243.5721 287.6491 300.5072 333.2889 343.5571 363.8940 375.8779 403.7500 417.8708 428.8136 478.7166 487.4112 497.1918 518.4254 529.9451 545.6820 612.9913 648.4416 659.8714 683.3951 688.9987 715.3184 733.1872 754.1335 816.2836 838.1865 854.1695 967.0216 973.0571 990.6243 997.0262 1014.0267 1042.4624 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1.0423 1.0465 1.0804 3.4479 4.4115 5.6472 5.6062 12.6567 1.0399 1.0373 1.0386 1.0953 1.1027 1.1028 1.1013 1.1027 1.0889 1.0896 1.1010 1.0938 1.0932 0.0027 0.0045 0.0009 0.0046 0.0098 0.0208 0.0151 0.0327 0.0838 0.0207 0.0788 0.0289 0.0915 0.0564 0.2374 0.1755 0.1433 0.2251 0.2802 0.6037 0.2951 0.4730 0.2610 0.5176 0.3287 0.8221 0.7920 0.9237 1.1840 1.5456 0.6691 1.9148 1.3256 1.8055 2.2043 3.3406 1.8272 2.1562 1.4375 1.8642 1.9293 0.6505 0.5377 1.4809 0.7528 0.7996 5.0506 0.8515 1.8954 1.0345 5.3533 1.0721 0.9451 5.5058 1.2421 1.3181 2.2710 3.3257 1.1365 2.2419 6.6440 6.5512 2.2519 10.6693 1.9085 8.2100 5.0011 1.4624 2.9489 1.4262 10.8128 1.4760 1.3600 1.4925 1.3833 1.3811 1.3891 1.4738 4.7081 6.4139 8.5736 9.0519 40.5514 5.5884 5.6263 5.6419 6.1059 6.2512 6.2751 6.2874 6.4372 6.4107 6.4234 6.4999 6.5554 6.5959 3.1579 1.2127 0.2091 0.2157 0.4648 1.6883 0.3182 1.3603 0.7704 1.2876 0.6610 3.0450 0.2685 5.0371 2.2705 5.4224 5.4737 2.9723 0.1913 0.9109 0.6421 0.8502 4.6537 4.5388 1.3775 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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 CONF7 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 2029.2756220382 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 -0.0438122713 0.000000 5.560227 0.000000 6.089254 1.448542 0.000000 5.747416 1.446555 2.543733 0.000000 3.879454 1.794881 2.591177 2.547581 0.000000 6.475918 1.623326 2.509402 2.534429 2.663055 0.000000 2.688116 3.983081 4.648561 4.643189 2.237589 4.360208 0.000000 6.139865 4.117470 4.681774 5.214490 3.583711 3.185808 3.452636 0.000000 2.782001 2.823761 3.431355 3.078743 1.393204 3.979738 2.275138 4.757147 0.000000 3.363566 3.282707 3.674398 3.079300 2.549657 4.749768 3.704101 6.107899 1.466882 0.000000 3.783629 2.877012 3.601873 3.750839 1.388894 3.069456 1.320407 2.571659 2.234039 3.659960 0.000000 1.728566 3.932139 4.547337 4.308168 2.186288 4.761150 1.349880 4.622088 1.385425 2.586406 2.125545 0.000000 3.454337 4.365814 4.944354 3.775996 3.650847 5.747506 4.453962 7.110424 2.476304 1.399646 4.628303 3.217379 0.000000 4.458396 3.392086 3.247697 3.319121 3.195719 4.998973 4.671021 6.670593 2.502194 1.400081 4.425683 3.680209 2.411445 0.000000 7.526684 2.700414 2.874926 3.797880 3.738627 1.471126 5.240237 3.232811 5.098082 5.884957 3.924105 5.801057 7.012826 5.910659 0.000000 6.862128 2.673205 3.857714 2.931204 3.410761 1.469557 4.771417 3.507857 4.587701 5.375061 3.620858 5.227910 6.100988 5.880156 2.511497 0.000000 5.461409 5.358246 5.426138 4.692113 5.247725 6.939425 6.490494 8.828722 4.286943 2.820465 6.461272 5.270237 2.428749 2.430403 8.005196 7.525798 0.000000 4.588211 5.277752 5.678659 4.516560 4.864516 6.752756 5.815132 8.398994 3.755597 2.419963 5.946695 4.552586 1.389556 2.779512 7.976963 7.131413 1.399178 0.000000 5.380931 4.508548 4.290313 4.142602 4.533735 6.130534 5.981783 8.031445 3.771713 2.418628 5.790592 4.888523 2.776518 1.389798 7.031830 6.943398 1.398838 2.399461 0.000000 6.814217 6.681084 6.659010 5.916619 6.726147 8.252553 7.993008 10.299244 5.794812 4.328207 7.962075 6.756248 3.812198 3.813403 9.277614 8.812878 1.508097 2.530222 2.530112 0.000000 5.066852 3.353446 4.006553 4.411437 2.497077 2.831873 2.404349 1.155991 3.609719 4.983753 1.416409 3.493470 5.979949 5.613804 3.292592 3.298662 7.737203 7.278994 6.982295 9.221122 0.000000 3.079661 4.772487 5.569133 4.162627 3.836420 5.956496 4.222384 7.025072 2.678378 2.151971 4.572982 3.044337 1.083178 3.394087 7.301098 6.095542 3.407095 2.147048 3.859691 4.676214 5.909037 0.000000 4.861949 3.066031 2.515811 3.409691 3.038133 4.611203 4.627266 6.219079 2.727429 2.156169 4.209248 3.871259 3.396072 1.082497 5.297455 5.706942 3.405822 3.861948 2.144041 4.673347 5.239808 4.293714 0.000000 7.717358 3.496235 3.784925 4.604869 4.145852 2.085906 5.222386 2.549937 5.537894 6.517285 3.958154 6.010421 7.624987 6.686831 1.090376 2.726084 8.830902 8.693659 7.887211 10.159779 2.971752 7.796805 6.084057 0.000000 8.463377 3.273727 3.382639 4.105916 4.609936 2.109987 6.256956 4.214100 5.923497 6.549956 4.936564 6.739813 7.619472 6.473427 1.093391 2.819854 8.421672 8.473455 7.464209 9.595409 4.340023 7.949950 5.879965 1.793779 0.000000 7.394397 2.749268 2.384796 4.040615 3.701696 2.109021 5.218989 3.515097 4.983660 5.710233 3.955608 5.708724 6.959780 5.544796 1.086771 3.427812 7.769080 7.877074 6.665695 9.027878 3.463642 7.364224 4.778126 1.772217 1.777661 0.000000 6.220022 2.709668 4.100934 2.564276 3.131200 2.111767 4.404558 3.934621 4.072660 4.798340 3.440807 4.693484 5.332259 5.494673 3.431574 1.088353 6.923125 6.377927 6.512634 8.213812 3.476488 5.214589 5.516875 3.690826 3.808337 4.212631 0.000000 7.833802 3.253944 4.311030 3.258826 4.330754 2.114795 5.841311 4.445973 5.458768 6.062900 4.682871 6.216919 6.725447 6.445985 2.828599 1.093186 7.934590 7.622354 7.377128 9.114580 4.346929 6.772542 6.280888 3.154336 2.699981 3.814049 1.772648 0.000000 7.081374 3.476614 4.569128 3.930123 3.858515 2.084663 4.760172 2.888135 5.080024 6.068512 3.663773 5.468685 6.808062 6.662265 2.723927 1.090954 8.405773 7.936217 7.811300 9.743967 2.980330 6.697369 6.441746 2.483026 3.144091 3.686311 1.774880 1.791444 0.000000 5.062060 6.196802 6.700608 5.313723 5.749328 7.602028 6.527042 9.208786 4.616413 3.398040 6.755491 5.258416 2.141169 3.864484 8.887135 7.832285 2.152303 1.085003 3.386234 2.732381 8.091153 2.462641 4.946929 9.578951 9.360990 8.855744 6.993013 8.288752 8.622999 0.000000 6.301995 4.998045 4.493298 4.742383 5.245121 6.596253 6.790199 8.604133 4.639789 3.396324 6.509117 5.771135 3.861410 2.139918 7.326623 7.528191 2.151810 3.386125 1.084950 2.732197 7.610521 4.944583 2.456213 8.240612 7.677597 6.854129 7.215194 7.886883 8.420078 4.288067 0.000000 7.536951 6.750672 6.786511 5.828928 7.038530 8.257154 8.495335 10.562113 6.250668 4.807239 8.335979 7.319042 4.289962 4.293861 9.284865 8.729127 2.153005 3.046034 3.049564 1.095464 9.525499 5.110430 5.113068 10.211956 9.486013 9.110668 8.140969 8.903169 9.716799 3.155049 3.163475 0.000000 7.310148 7.088695 6.844722 6.481670 7.179559 8.689925 8.468490 10.713283 6.287236 4.843253 8.416323 7.251397 4.560974 4.065807 9.590247 9.392824 2.161567 3.393825 2.694179 1.092387 9.650790 5.499823 4.752471 10.499110 9.900352 9.227406 8.884152 9.696968 10.323002 3.716994 2.489377 1.763981 0.000000 6.897567 7.473075 7.556176 6.667392 7.338934 9.027117 8.382256 10.920824 6.280508 4.844142 8.497120 7.087607 4.067282 4.561593 10.124336 9.500142 2.161893 2.696691 3.392245 1.092443 9.812516 4.760508 5.495531 10.961763 10.486373 9.909224 8.815710 9.840586 10.396670 2.495247 3.713193 1.764208 1.770133 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:1.3371,3.5523,-.0511;-1.2365,-1.3765,-.0486;-1.0768,-1.8729,-1.4;-.4062,-1.8119,1.053;-.9004,.3843,-.1398;-2.8086,-1.4061,.3549;-1.1764,2.6048,-.155;-4.3628,1.2877,-.336;.3749,.9422,-.08;1.6415,.2026,-.0565;-1.7999,1.4414,-.1891;.1385,2.3072,-.0855;2.5871,.4869,.9354;1.9496,-.7535,-1.0318;-3.833,-1.8919,-.5826;-3.197,-1.2676,1.7655;4.1167,-1.1486,-.0049;3.8049,-.1819,.9574;3.1704,-1.417,-.9996;5.4233,-1.8999,.0457;-3.2092,1.3262,-.2725;2.3631,1.2296,1.6914;1.2371,-.9771,-1.8156;-4.6994,-1.234,-.5089;-4.1104,-2.9189,-.3299;-3.4531,-1.8635,-1.6004;-2.3891,-.8171,2.339;-3.4276,-2.2464,2.1943;-4.0729,-.6191,1.8137;4.5238,.0489,1.7365;3.3929,-2.1531,-1.7649;5.3237,-2.8049,.6548;5.7449,-2.2095,-.9513;6.2168,-1.2927,.4875; 0.4049347 0.2095824 0.1525265 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= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 8.54D-08 NBFU= 555 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 -1731.27123057216 -1731.27123057193 0.000000000227 -1731.27123057 2 1.726105674907e+03 -8.130443528781e+03 2.643834813535e+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. PT885.300S 2022-06-15T15:29:44.000 -101.56888 -89.12939 -19.16583 -19.16347 -14.42395 -14.39694 -14.34761 -14.34043 -10.29578 -10.27388 -10.25642 -10.24034 -10.23923 -10.23378 -10.20691 -10.19866 -10.19147 -10.18998 -10.18519 -10.18461 -10.17811 -9.48346 -8.18797 -7.24838 -7.23812 -7.23774 -6.15122 -6.15012 -6.14970 -1.18118 -1.06792 -1.06460 -0.98902 -0.93860 -0.93401 -0.88737 -0.87021 -0.81489 -0.78034 -0.76351 -0.76327 -0.76251 -0.71689 -0.68877 -0.64734 -0.63282 -0.62018 -0.59430 -0.59155 -0.55412 -0.54163 -0.53014 -0.52639 -0.50389 -0.50019 -0.48175 -0.47619 -0.47511 -0.46472 -0.44842 -0.44203 -0.43860 -0.43704 -0.43360 -0.42616 -0.40213 -0.39940 -0.39766 -0.39506 -0.39135 -0.38877 -0.37172 -0.36922 -0.36515 -0.36378 -0.35381 -0.35095 -0.33200 -0.32467 -0.31641 -0.30213 -0.27709 -0.26939 -0.24220 -0.07635 -0.03340 -0.02873 -0.02239 -0.01284 -0.01072 -0.00049 0.00609 0.00948 0.01569 0.01820 0.02116 0.02448 0.03070 0.03546 0.04240 0.04329 0.04621 0.04741 0.05163 0.05630 0.05945 0.06291 0.06581 0.06958 0.07076 0.07652 0.07973 0.08210 0.08607 0.09017 0.09277 0.09924 0.10062 0.10337 0.11017 0.11349 0.11656 0.11976 0.12193 0.12501 0.12625 0.13076 0.13510 0.13866 0.14046 0.14290 0.14726 0.15246 0.15807 0.16045 0.16404 0.16798 0.16938 0.17374 0.17810 0.18029 0.18575 0.18760 0.18974 0.19119 0.19508 0.19735 0.19970 0.20279 0.20953 0.21278 0.21790 0.22086 0.22280 0.22617 0.22977 0.23052 0.23617 0.23826 0.24135 0.24333 0.24612 0.24803 0.25529 0.25786 0.25915 0.26096 0.26342 0.26598 0.26716 0.27356 0.27496 0.28092 0.28374 0.28793 0.28881 0.29256 0.29572 0.29961 0.30575 0.30878 0.31408 0.31965 0.32196 0.32425 0.32639 0.32967 0.33041 0.33604 0.33729 0.34859 0.35068 0.35856 0.36090 0.36810 0.37688 0.38336 0.38709 0.39332 0.40132 0.40439 0.41652 0.42702 0.43241 0.44330 0.44909 0.46089 0.46126 0.46881 0.47229 0.47796 0.48838 0.49335 0.49842 0.51025 0.51623 0.52338 0.52621 0.53317 0.54230 0.54703 0.54848 0.55926 0.56920 0.57765 0.58271 0.58546 0.60021 0.60251 0.60781 0.61557 0.61908 0.62114 0.63031 0.63287 0.63735 0.64516 0.65545 0.66425 0.66737 0.67153 0.68879 0.69039 0.69221 0.69375 0.70805 0.71550 0.71723 0.72257 0.72544 0.73166 0.73760 0.74075 0.74356 0.75309 0.76258 0.76598 0.77454 0.77949 0.79071 0.79744 0.81667 0.82979 0.83650 0.84908 0.85449 0.86167 0.86842 0.87430 0.88494 0.88655 0.89290 0.89666 0.90188 0.90904 0.91027 0.92509 0.92775 0.93914 0.94544 0.95019 0.95158 0.95936 0.97315 0.97630 0.98555 0.99154 0.99684 1.00280 1.00634 1.02486 1.02756 1.03300 1.03652 1.04957 1.06040 1.06218 1.06563 1.07617 1.08353 1.10417 1.11055 1.12569 1.12890 1.14974 1.16183 1.16984 1.17438 1.19204 1.19371 1.20629 1.22009 1.23866 1.26020 1.26499 1.27882 1.29211 1.30317 1.31688 1.33830 1.34688 1.35085 1.35610 1.36362 1.39004 1.39985 1.41939 1.43349 1.43842 1.45325 1.46580 1.47494 1.47938 1.49248 1.50224 1.50994 1.51767 1.52614 1.52862 1.54041 1.54464 1.55138 1.56372 1.56895 1.57397 1.57930 1.58997 1.60275 1.60637 1.60751 1.61390 1.62761 1.64947 1.65402 1.66573 1.67406 1.67864 1.70084 1.70601 1.71114 1.73070 1.73872 1.74419 1.75882 1.77262 1.78954 1.80267 1.81195 1.82017 1.82261 1.83010 1.85111 1.86700 1.89784 1.91217 1.91897 1.92976 1.94066 1.94707 1.95910 1.97073 1.98980 2.00376 2.00952 2.02029 2.02312 2.03446 2.04072 2.05579 2.05844 2.07654 2.08586 2.09325 2.10638 2.11619 2.13034 2.15023 2.16948 2.17558 2.19259 2.20881 2.21888 2.23502 2.26046 2.28909 2.32974 2.33567 2.35726 2.36743 2.38579 2.39291 2.40808 2.41497 2.42242 2.42452 2.43097 2.44246 2.45114 2.50079 2.51491 2.51999 2.53247 2.53849 2.54339 2.54628 2.55125 2.55377 2.57964 2.58796 2.59485 2.59978 2.63880 2.64601 2.66041 2.66727 2.67709 2.68631 2.69831 2.70121 2.71330 2.71498 2.73078 2.73607 2.74545 2.76200 2.77517 2.78594 2.79049 2.79685 2.80941 2.81616 2.83096 2.83683 2.85199 2.85631 2.86898 2.87613 2.88060 2.88771 2.89866 2.91527 2.92742 2.92927 2.94596 2.95151 2.96192 2.97531 2.99124 3.00040 3.01315 3.03640 3.05391 3.06440 3.11520 3.12939 3.14663 3.16849 3.19396 3.19865 3.21584 3.29688 3.35834 3.38760 3.43490 3.45270 3.48300 3.50052 3.50683 3.58603 3.59123 3.60174 3.64738 3.66032 3.69874 3.73934 3.74577 3.75906 3.79826 3.80711 3.81588 3.82606 3.87470 3.92864 3.94128 3.98949 4.00435 4.01963 4.07594 4.14975 4.16766 4.26612 4.38036 4.41348 4.49875 4.52118 4.64830 4.73919 4.78088 4.84371 5.02816 5.05918 5.10563 5.13432 5.18032 5.25308 5.29730 8.18357 9.81371 17.36621 17.44475 17.52515 23.62272 23.73351 23.79583 23.91414 23.91894 23.92819 23.94920 23.97265 24.01750 24.06902 24.10025 24.18010 24.50094 25.88052 26.15980 26.77254 35.42204 35.47500 35.67189 35.89366 49.85823 49.91946 189.29485 215.81216 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 0.514650 0.478552 -0.087711 0.034041 -0.291804 -0.455869 0.109625 -0.207916 0.606683 0.688456 1.199025 -0.547597 -0.725899 -0.345791 -0.298319 -0.332955 0.632754 -0.655690 -0.461753 -0.506805 -1.443078 0.130991 0.151093 0.196795 0.164943 0.194578 0.186067 0.177543 0.188547 0.123094 0.121240 0.173873 0.144832 0.143806 -0.00000 0.9620 -3.9986 1.6533 4.4325 -126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116 9.2458 -10.8753 1.6295 11.9610 -3.9295 2.3116 77.7823 -46.4324 8.1328 5.8357 -93.2660 29.0580 -9.0139 -1.9945 2.2304 10.9711 -6207.1997 -2833.0436 -606.1590 235.9357 -10.1693 139.2908 3.4027 -18.7393 4.7197 -1433.4294 -1081.9361 -564.2232 31.8159 -21.4154 24.3270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction cyazofamid CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2712306 RMSD=4.531e-10 Dipole=0.3805442,1.7017758,-0.0163117 Quadrupole=6.7678457,-7.9113275,1.1434818,-9.4418508,-0.9787466,-1.6307764 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3757388058 -3.0845206009 -1.6967453582 0 -1.0997557885 1.4730569995 0.3073858535 0 -0.8725210626 1.4138493282 1.7367682033 0 -0.3092728937 2.2960105843 -0.5816620681 0 -0.7940901461 -0.1888499422 -0.297783441 0 -2.6868525255 1.6572528009 0.0203610369 0 -1.1120959305 -2.2454482183 -1.1200252356 0 -4.2617198812 -1.0935734124 -0.2992014379 0 0.4663786209 -0.6830870906 -0.6263659404 0 1.7448351957 0.0073166277 -0.4247847717 0 -1.7109958405 -1.1829119621 -0.6142485165 0 0.204065669 -1.9458761785 -1.132287927 0 2.6412822654 0.1232048041 -1.4934106667 0 2.113031682 0.5165446747 0.8263527508 0 -3.660399312 1.7483912162 1.1195021688 0 -3.1380144707 2.0700701187 -1.3159144329 0 4.2412360765 1.2717013917 -0.0721695918 0 3.8697283464 0.7477264501 -1.3152022098 0 3.3439201772 1.1400307342 0.9928353277 0 5.5588054572 1.9832325428 0.1069677178 0 -3.1128750134 -1.1064350448 -0.4268962366 0 2.3707398726 -0.2729809836 -2.4645528969 0 1.4393342979 0.4239086627 1.6685824522 0 -4.5417667049 1.1701216726 0.8407275638 0 -3.9285213131 2.7942354099 1.2922003239 0 -3.2378025179 1.3318099238 2.029965449 0 -2.3644518103 1.8723862758 -2.0555324762 0 -3.3678890905 3.1387632989 -1.3263664258 0 -4.0276111586 1.4907278124 -1.5672328113 0 4.5499716568 0.8317936595 -2.1562929366 0 3.6132962963 1.5266051174 1.9701338296 0 5.4505821337 3.0526800511 -0.1042456935 0 5.9288408546 1.8869573627 1.130254073 0 6.3206708355 1.5904355439 -0.5703090295 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:1.3757,-3.0845,-1.6967;-1.0998,1.4731,.3074;-.8725,1.4138,1.7368;-.3093,2.296,-.5817;-.7941,-.1888,-.2978;-2.6869,1.6573,.0204;-1.1121,-2.2454,-1.12;-4.2617,-1.0936,-.2992;.4664,-.6831,-.6264;1.7448,.0073,-.4248;-1.711,-1.1829,-.6142;.2041,-1.9459,-1.1323;2.6413,.1232,-1.4934;2.113,.5165,.8264;-3.6604,1.7484,1.1195;-3.138,2.0701,-1.3159;4.2412,1.2717,-.0722;3.8697,.7477,-1.3152;3.3439,1.14,.9928;5.5588,1.9832,.107;-3.1129,-1.1064,-.4269;2.3707,-.273,-2.4646;1.4393,.4239,1.6686;-4.5418,1.1701,.8407;-3.9285,2.7942,1.2922;-3.2378,1.3318,2.03;-2.3645,1.8724,-2.0555;-3.3679,3.1388,-1.3264;-4.0276,1.4907,-1.5672;4.55,.8318,-2.1563;3.6133,1.5266,1.9701;5.4506,3.0527,-.1042;5.9288,1.887,1.1303;6.3207,1.5904,-.5703; 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 CONF7 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 2029.2756220382 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 -0.0438122713 0.000000 5.560227 0.000000 6.089254 1.448542 0.000000 5.747416 1.446555 2.543733 0.000000 3.879454 1.794881 2.591177 2.547581 0.000000 6.475918 1.623326 2.509402 2.534429 2.663055 0.000000 2.688116 3.983081 4.648561 4.643189 2.237589 4.360208 0.000000 6.139865 4.117470 4.681774 5.214490 3.583711 3.185808 3.452636 0.000000 2.782001 2.823761 3.431355 3.078743 1.393204 3.979738 2.275138 4.757147 0.000000 3.363566 3.282707 3.674398 3.079300 2.549657 4.749768 3.704101 6.107899 1.466882 0.000000 3.783629 2.877012 3.601873 3.750839 1.388894 3.069456 1.320407 2.571659 2.234039 3.659960 0.000000 1.728566 3.932139 4.547337 4.308168 2.186288 4.761150 1.349880 4.622088 1.385425 2.586406 2.125545 0.000000 3.454337 4.365814 4.944354 3.775996 3.650847 5.747506 4.453962 7.110424 2.476304 1.399646 4.628303 3.217379 0.000000 4.458396 3.392086 3.247697 3.319121 3.195719 4.998973 4.671021 6.670593 2.502194 1.400081 4.425683 3.680209 2.411445 0.000000 7.526684 2.700414 2.874926 3.797880 3.738627 1.471126 5.240237 3.232811 5.098082 5.884957 3.924105 5.801057 7.012826 5.910659 0.000000 6.862128 2.673205 3.857714 2.931204 3.410761 1.469557 4.771417 3.507857 4.587701 5.375061 3.620858 5.227910 6.100988 5.880156 2.511497 0.000000 5.461409 5.358246 5.426138 4.692113 5.247725 6.939425 6.490494 8.828722 4.286943 2.820465 6.461272 5.270237 2.428749 2.430403 8.005196 7.525798 0.000000 4.588211 5.277752 5.678659 4.516560 4.864516 6.752756 5.815132 8.398994 3.755597 2.419963 5.946695 4.552586 1.389556 2.779512 7.976963 7.131413 1.399178 0.000000 5.380931 4.508548 4.290313 4.142602 4.533735 6.130534 5.981783 8.031445 3.771713 2.418628 5.790592 4.888523 2.776518 1.389798 7.031830 6.943398 1.398838 2.399461 0.000000 6.814217 6.681084 6.659010 5.916619 6.726147 8.252553 7.993008 10.299244 5.794812 4.328207 7.962075 6.756248 3.812198 3.813403 9.277614 8.812878 1.508097 2.530222 2.530112 0.000000 5.066852 3.353446 4.006553 4.411437 2.497077 2.831873 2.404349 1.155991 3.609719 4.983753 1.416409 3.493470 5.979949 5.613804 3.292592 3.298662 7.737203 7.278994 6.982295 9.221122 0.000000 3.079661 4.772487 5.569133 4.162627 3.836420 5.956496 4.222384 7.025072 2.678378 2.151971 4.572982 3.044337 1.083178 3.394087 7.301098 6.095542 3.407095 2.147048 3.859691 4.676214 5.909037 0.000000 4.861949 3.066031 2.515811 3.409691 3.038133 4.611203 4.627266 6.219079 2.727429 2.156169 4.209248 3.871259 3.396072 1.082497 5.297455 5.706942 3.405822 3.861948 2.144041 4.673347 5.239808 4.293714 0.000000 7.717358 3.496235 3.784925 4.604869 4.145852 2.085906 5.222386 2.549937 5.537894 6.517285 3.958154 6.010421 7.624987 6.686831 1.090376 2.726084 8.830902 8.693659 7.887211 10.159779 2.971752 7.796805 6.084057 0.000000 8.463377 3.273727 3.382639 4.105916 4.609936 2.109987 6.256956 4.214100 5.923497 6.549956 4.936564 6.739813 7.619472 6.473427 1.093391 2.819854 8.421672 8.473455 7.464209 9.595409 4.340023 7.949950 5.879965 1.793779 0.000000 7.394397 2.749268 2.384796 4.040615 3.701696 2.109021 5.218989 3.515097 4.983660 5.710233 3.955608 5.708724 6.959780 5.544796 1.086771 3.427812 7.769080 7.877074 6.665695 9.027878 3.463642 7.364224 4.778126 1.772217 1.777661 0.000000 6.220022 2.709668 4.100934 2.564276 3.131200 2.111767 4.404558 3.934621 4.072660 4.798340 3.440807 4.693484 5.332259 5.494673 3.431574 1.088353 6.923125 6.377927 6.512634 8.213812 3.476488 5.214589 5.516875 3.690826 3.808337 4.212631 0.000000 7.833802 3.253944 4.311030 3.258826 4.330754 2.114795 5.841311 4.445973 5.458768 6.062900 4.682871 6.216919 6.725447 6.445985 2.828599 1.093186 7.934590 7.622354 7.377128 9.114580 4.346929 6.772542 6.280888 3.154336 2.699981 3.814049 1.772648 0.000000 7.081374 3.476614 4.569128 3.930123 3.858515 2.084663 4.760172 2.888135 5.080024 6.068512 3.663773 5.468685 6.808062 6.662265 2.723927 1.090954 8.405773 7.936217 7.811300 9.743967 2.980330 6.697369 6.441746 2.483026 3.144091 3.686311 1.774880 1.791444 0.000000 5.062060 6.196802 6.700608 5.313723 5.749328 7.602028 6.527042 9.208786 4.616413 3.398040 6.755491 5.258416 2.141169 3.864484 8.887135 7.832285 2.152303 1.085003 3.386234 2.732381 8.091153 2.462641 4.946929 9.578951 9.360990 8.855744 6.993013 8.288752 8.622999 0.000000 6.301995 4.998045 4.493298 4.742383 5.245121 6.596253 6.790199 8.604133 4.639789 3.396324 6.509117 5.771135 3.861410 2.139918 7.326623 7.528191 2.151810 3.386125 1.084950 2.732197 7.610521 4.944583 2.456213 8.240612 7.677597 6.854129 7.215194 7.886883 8.420078 4.288067 0.000000 7.536951 6.750672 6.786511 5.828928 7.038530 8.257154 8.495335 10.562113 6.250668 4.807239 8.335979 7.319042 4.289962 4.293861 9.284865 8.729127 2.153005 3.046034 3.049564 1.095464 9.525499 5.110430 5.113068 10.211956 9.486013 9.110668 8.140969 8.903169 9.716799 3.155049 3.163475 0.000000 7.310148 7.088695 6.844722 6.481670 7.179559 8.689925 8.468490 10.713283 6.287236 4.843253 8.416323 7.251397 4.560974 4.065807 9.590247 9.392824 2.161567 3.393825 2.694179 1.092387 9.650790 5.499823 4.752471 10.499110 9.900352 9.227406 8.884152 9.696968 10.323002 3.716994 2.489377 1.763981 0.000000 6.897567 7.473075 7.556176 6.667392 7.338934 9.027117 8.382256 10.920824 6.280508 4.844142 8.497120 7.087607 4.067282 4.561593 10.124336 9.500142 2.161893 2.696691 3.392245 1.092443 9.812516 4.760508 5.495531 10.961763 10.486373 9.909224 8.815710 9.840586 10.396670 2.495247 3.713193 1.764208 1.770133 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:1.3371,3.5523,-.0511;-1.2365,-1.3765,-.0486;-1.0768,-1.8729,-1.4;-.4062,-1.8119,1.053;-.9004,.3843,-.1398;-2.8086,-1.4061,.3549;-1.1764,2.6048,-.155;-4.3628,1.2877,-.336;.3749,.9422,-.08;1.6415,.2026,-.0565;-1.7999,1.4414,-.1891;.1385,2.3072,-.0855;2.5871,.4869,.9354;1.9496,-.7535,-1.0318;-3.833,-1.8919,-.5826;-3.197,-1.2676,1.7655;4.1167,-1.1486,-.0049;3.8049,-.1819,.9574;3.1704,-1.417,-.9996;5.4233,-1.8999,.0457;-3.2092,1.3262,-.2725;2.3631,1.2296,1.6914;1.2371,-.9771,-1.8156;-4.6994,-1.234,-.5089;-4.1104,-2.9189,-.3299;-3.4531,-1.8635,-1.6004;-2.3891,-.8171,2.339;-3.4276,-2.2464,2.1943;-4.0729,-.6191,1.8137;4.5238,.0489,1.7365;3.3929,-2.1531,-1.7649;5.3237,-2.8049,.6548;5.7449,-2.2095,-.9513;6.2168,-1.2927,.4875; 0.4049347 0.2095824 0.1525265 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= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 8.54D-08 NBFU= 555 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 -1731.27123057217 -1731.27123057197 0.000000000194 -1731.27123057 2 1.726105674907e+03 -8.130443528781e+03 2.643834813534e+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 4.1004 302.37 0.3749 0.000 84 85 0.69643 -1731.12054463 2 Singlet-A 4.6010 269.47 0.0021 0.000 83 85 0.66035 84 87 -0.21429 3 Singlet-A 4.8920 253.44 0.0478 0.000 82 85 0.65596 84 86 -0.19765 4 Singlet-A 5.0447 245.77 0.0137 0.000 83 85 0.16726 83 86 0.20068 84 86 0.15642 84 87 0.54441 84 88 0.30624 5 Singlet-A 5.0855 243.80 0.0441 0.000 82 85 0.10500 83 85 -0.16080 83 86 -0.18914 84 86 0.49212 84 87 -0.22348 84 88 0.30419 6 Singlet-A 5.1925 238.78 0.0091 0.000 81 85 0.17966 82 85 -0.11627 83 86 -0.12708 84 86 -0.33170 84 87 -0.10692 84 88 0.51545 7 Singlet-A 5.3275 232.72 0.0121 0.000 79 85 0.10612 80 85 0.10182 81 85 0.62565 84 89 -0.22331 8 Singlet-A 5.3845 230.26 0.0098 0.000 81 85 0.20416 82 89 0.12737 84 86 0.16139 84 89 0.57035 84 90 -0.23656 9 Singlet-A 5.5834 222.06 0.0018 0.000 79 85 0.68274 10 Singlet-A 5.6745 218.49 0.0055 0.000 82 87 0.22457 83 86 -0.24531 84 87 0.13265 84 89 0.23677 84 90 0.49995 84 91 0.19144 84 93 0.10133 PT28956.700S 2022-06-15T15:49:52.000 -101.56888 -89.12939 -19.16583 -19.16347 -14.42395 -14.39694 -14.34761 -14.34043 -10.29578 -10.27388 -10.25642 -10.24034 -10.23923 -10.23378 -10.20691 -10.19866 -10.19147 -10.18998 -10.18519 -10.18461 -10.17811 -9.48346 -8.18797 -7.24838 -7.23812 -7.23774 -6.15122 -6.15012 -6.14970 -1.18118 -1.06792 -1.06460 -0.98902 -0.93860 -0.93401 -0.88737 -0.87021 -0.81489 -0.78034 -0.76351 -0.76327 -0.76251 -0.71689 -0.68877 -0.64734 -0.63282 -0.62018 -0.59430 -0.59155 -0.55412 -0.54163 -0.53014 -0.52639 -0.50389 -0.50019 -0.48175 -0.47619 -0.47511 -0.46472 -0.44842 -0.44203 -0.43860 -0.43704 -0.43360 -0.42616 -0.40213 -0.39940 -0.39766 -0.39506 -0.39135 -0.38877 -0.37172 -0.36922 -0.36515 -0.36378 -0.35381 -0.35095 -0.33200 -0.32467 -0.31641 -0.30213 -0.27709 -0.26939 -0.24220 -0.07635 -0.03340 -0.02873 -0.02239 -0.01284 -0.01072 -0.00049 0.00609 0.00948 0.01569 0.01820 0.02116 0.02448 0.03070 0.03546 0.04240 0.04329 0.04621 0.04741 0.05163 0.05630 0.05945 0.06291 0.06581 0.06958 0.07076 0.07652 0.07973 0.08210 0.08607 0.09017 0.09277 0.09924 0.10062 0.10337 0.11017 0.11349 0.11656 0.11976 0.12193 0.12501 0.12625 0.13076 0.13510 0.13866 0.14046 0.14290 0.14726 0.15246 0.15807 0.16045 0.16404 0.16798 0.16938 0.17374 0.17810 0.18029 0.18575 0.18760 0.18974 0.19119 0.19508 0.19735 0.19970 0.20279 0.20953 0.21278 0.21790 0.22086 0.22280 0.22617 0.22977 0.23052 0.23617 0.23826 0.24135 0.24333 0.24612 0.24803 0.25529 0.25786 0.25915 0.26096 0.26342 0.26598 0.26716 0.27356 0.27496 0.28092 0.28374 0.28793 0.28881 0.29256 0.29572 0.29961 0.30575 0.30878 0.31408 0.31965 0.32196 0.32425 0.32639 0.32967 0.33041 0.33604 0.33729 0.34859 0.35068 0.35856 0.36090 0.36810 0.37688 0.38336 0.38709 0.39332 0.40132 0.40439 0.41652 0.42702 0.43241 0.44330 0.44909 0.46089 0.46126 0.46881 0.47229 0.47796 0.48838 0.49335 0.49842 0.51025 0.51623 0.52338 0.52621 0.53317 0.54230 0.54703 0.54848 0.55926 0.56920 0.57765 0.58271 0.58546 0.60021 0.60251 0.60781 0.61557 0.61908 0.62114 0.63031 0.63287 0.63735 0.64516 0.65545 0.66425 0.66737 0.67153 0.68879 0.69039 0.69221 0.69375 0.70805 0.71550 0.71723 0.72257 0.72544 0.73166 0.73760 0.74075 0.74356 0.75309 0.76258 0.76598 0.77454 0.77949 0.79071 0.79744 0.81667 0.82979 0.83650 0.84908 0.85449 0.86167 0.86842 0.87430 0.88494 0.88655 0.89290 0.89666 0.90188 0.90904 0.91027 0.92509 0.92775 0.93914 0.94544 0.95019 0.95158 0.95936 0.97315 0.97630 0.98555 0.99154 0.99684 1.00280 1.00634 1.02486 1.02756 1.03300 1.03652 1.04957 1.06040 1.06218 1.06563 1.07617 1.08353 1.10417 1.11055 1.12569 1.12890 1.14974 1.16183 1.16984 1.17438 1.19204 1.19371 1.20629 1.22009 1.23866 1.26020 1.26499 1.27882 1.29211 1.30317 1.31688 1.33830 1.34688 1.35085 1.35610 1.36362 1.39004 1.39985 1.41939 1.43349 1.43842 1.45325 1.46580 1.47494 1.47938 1.49248 1.50224 1.50994 1.51767 1.52614 1.52862 1.54041 1.54464 1.55138 1.56372 1.56895 1.57397 1.57930 1.58997 1.60275 1.60637 1.60751 1.61390 1.62761 1.64947 1.65402 1.66573 1.67406 1.67864 1.70084 1.70601 1.71114 1.73070 1.73872 1.74419 1.75882 1.77262 1.78954 1.80267 1.81195 1.82017 1.82261 1.83010 1.85111 1.86700 1.89784 1.91217 1.91897 1.92976 1.94066 1.94707 1.95910 1.97073 1.98980 2.00376 2.00952 2.02029 2.02312 2.03446 2.04072 2.05579 2.05844 2.07654 2.08586 2.09325 2.10638 2.11619 2.13034 2.15023 2.16948 2.17558 2.19259 2.20881 2.21888 2.23502 2.26046 2.28909 2.32974 2.33567 2.35726 2.36743 2.38579 2.39291 2.40808 2.41497 2.42242 2.42452 2.43097 2.44246 2.45114 2.50079 2.51491 2.51999 2.53247 2.53849 2.54339 2.54628 2.55125 2.55377 2.57964 2.58796 2.59485 2.59978 2.63880 2.64601 2.66041 2.66727 2.67709 2.68631 2.69831 2.70121 2.71330 2.71498 2.73078 2.73607 2.74545 2.76200 2.77517 2.78594 2.79049 2.79685 2.80941 2.81616 2.83096 2.83683 2.85199 2.85631 2.86898 2.87613 2.88060 2.88771 2.89866 2.91527 2.92742 2.92927 2.94596 2.95151 2.96192 2.97531 2.99124 3.00040 3.01315 3.03640 3.05391 3.06440 3.11520 3.12939 3.14663 3.16849 3.19396 3.19865 3.21584 3.29688 3.35834 3.38760 3.43490 3.45270 3.48300 3.50052 3.50683 3.58603 3.59123 3.60174 3.64738 3.66032 3.69874 3.73934 3.74577 3.75906 3.79826 3.80711 3.81588 3.82606 3.87470 3.92864 3.94128 3.98949 4.00435 4.01963 4.07594 4.14975 4.16766 4.26612 4.38036 4.41348 4.49875 4.52118 4.64830 4.73919 4.78088 4.84371 5.02816 5.05918 5.10563 5.13432 5.18032 5.25308 5.29730 8.18357 9.81371 17.36621 17.44475 17.52515 23.62272 23.73351 23.79583 23.91414 23.91894 23.92819 23.94920 23.97265 24.01750 24.06902 24.10025 24.18010 24.50094 25.88052 26.15980 26.77254 35.42204 35.47500 35.67189 35.89366 49.85823 49.91946 189.29485 215.81216 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 0.514650 0.478552 -0.087711 0.034041 -0.291804 -0.455869 0.109625 -0.207916 0.606683 0.688456 1.199025 -0.547597 -0.725899 -0.345791 -0.298319 -0.332955 0.632754 -0.655690 -0.461753 -0.506805 -1.443078 0.130991 0.151093 0.196795 0.164943 0.194578 0.186067 0.177543 0.188547 0.123094 0.121240 0.173873 0.144832 0.143806 -0.00000 0.9620 -3.9986 1.6533 4.4325 -126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116 9.2458 -10.8753 1.6295 11.9610 -3.9295 2.3116 77.7823 -46.4324 8.1328 5.8357 -93.2660 29.0580 -9.0139 -1.9945 2.2304 10.9711 -6207.1997 -2833.0436 -606.1590 235.9357 -10.1693 139.2908 3.4027 -18.7393 4.7197 -1433.4294 -1081.9361 -564.2232 31.8159 -21.4154 24.3270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum cyazofamidCONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2712306 RMSD=5.037e-10 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3757388058 -3.0845206009 -1.6967453582 0 -1.0997557885 1.4730569995 0.3073858535 0 -0.8725210626 1.4138493282 1.7367682033 0 -0.3092728937 2.2960105843 -0.5816620681 0 -0.7940901461 -0.1888499422 -0.297783441 0 -2.6868525255 1.6572528009 0.0203610369 0 -1.1120959305 -2.2454482183 -1.1200252356 0 -4.2617198812 -1.0935734124 -0.2992014379 0 0.4663786209 -0.6830870906 -0.6263659404 0 1.7448351957 0.0073166277 -0.4247847717 0 -1.7109958405 -1.1829119621 -0.6142485165 0 0.204065669 -1.9458761785 -1.132287927 0 2.6412822654 0.1232048041 -1.4934106667 0 2.113031682 0.5165446747 0.8263527508 0 -3.660399312 1.7483912162 1.1195021688 0 -3.1380144707 2.0700701187 -1.3159144329 0 4.2412360765 1.2717013917 -0.0721695918 0 3.8697283464 0.7477264501 -1.3152022098 0 3.3439201772 1.1400307342 0.9928353277 0 5.5588054572 1.9832325428 0.1069677178 0 -3.1128750134 -1.1064350448 -0.4268962366 0 2.3707398726 -0.2729809836 -2.4645528969 0 1.4393342979 0.4239086627 1.6685824522 0 -4.5417667049 1.1701216726 0.8407275638 0 -3.9285213131 2.7942354099 1.2922003239 0 -3.2378025179 1.3318099238 2.029965449 0 -2.3644518103 1.8723862758 -2.0555324762 0 -3.3678890905 3.1387632989 -1.3263664258 0 -4.0276111586 1.4907278124 -1.5672328113 0 4.5499716568 0.8317936595 -2.1562929366 0 3.6132962963 1.5266051174 1.9701338296 0 5.4505821337 3.0526800511 -0.1042456935 0 5.9288408546 1.8869573627 1.130254073 0 6.3206708355 1.5904355439 -0.5703090295 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:1.3757,-3.0845,-1.6967;-1.0998,1.4731,.3074;-.8725,1.4138,1.7368;-.3093,2.296,-.5817;-.7941,-.1888,-.2978;-2.6869,1.6573,.0204;-1.1121,-2.2454,-1.12;-4.2617,-1.0936,-.2992;.4664,-.6831,-.6264;1.7448,.0073,-.4248;-1.711,-1.1829,-.6142;.2041,-1.9459,-1.1323;2.6413,.1232,-1.4934;2.113,.5165,.8264;-3.6604,1.7484,1.1195;-3.138,2.0701,-1.3159;4.2412,1.2717,-.0722;3.8697,.7477,-1.3152;3.3439,1.14,.9928;5.5588,1.9832,.107;-3.1129,-1.1064,-.4269;2.3707,-.273,-2.4646;1.4393,.4239,1.6686;-4.5418,1.1701,.8407;-3.9285,2.7942,1.2922;-3.2378,1.3318,2.03;-2.3645,1.8724,-2.0555;-3.3679,3.1388,-1.3264;-4.0276,1.4907,-1.5672;4.55,.8318,-2.1563;3.6133,1.5266,1.9701;5.4506,3.0527,-.1042;5.9288,1.887,1.1303;6.3207,1.5904,-.5703; 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 CONF7 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 2029.2756220382 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 -0.0438122713 0.000000 5.560227 0.000000 6.089254 1.448542 0.000000 5.747416 1.446555 2.543733 0.000000 3.879454 1.794881 2.591177 2.547581 0.000000 6.475918 1.623326 2.509402 2.534429 2.663055 0.000000 2.688116 3.983081 4.648561 4.643189 2.237589 4.360208 0.000000 6.139865 4.117470 4.681774 5.214490 3.583711 3.185808 3.452636 0.000000 2.782001 2.823761 3.431355 3.078743 1.393204 3.979738 2.275138 4.757147 0.000000 3.363566 3.282707 3.674398 3.079300 2.549657 4.749768 3.704101 6.107899 1.466882 0.000000 3.783629 2.877012 3.601873 3.750839 1.388894 3.069456 1.320407 2.571659 2.234039 3.659960 0.000000 1.728566 3.932139 4.547337 4.308168 2.186288 4.761150 1.349880 4.622088 1.385425 2.586406 2.125545 0.000000 3.454337 4.365814 4.944354 3.775996 3.650847 5.747506 4.453962 7.110424 2.476304 1.399646 4.628303 3.217379 0.000000 4.458396 3.392086 3.247697 3.319121 3.195719 4.998973 4.671021 6.670593 2.502194 1.400081 4.425683 3.680209 2.411445 0.000000 7.526684 2.700414 2.874926 3.797880 3.738627 1.471126 5.240237 3.232811 5.098082 5.884957 3.924105 5.801057 7.012826 5.910659 0.000000 6.862128 2.673205 3.857714 2.931204 3.410761 1.469557 4.771417 3.507857 4.587701 5.375061 3.620858 5.227910 6.100988 5.880156 2.511497 0.000000 5.461409 5.358246 5.426138 4.692113 5.247725 6.939425 6.490494 8.828722 4.286943 2.820465 6.461272 5.270237 2.428749 2.430403 8.005196 7.525798 0.000000 4.588211 5.277752 5.678659 4.516560 4.864516 6.752756 5.815132 8.398994 3.755597 2.419963 5.946695 4.552586 1.389556 2.779512 7.976963 7.131413 1.399178 0.000000 5.380931 4.508548 4.290313 4.142602 4.533735 6.130534 5.981783 8.031445 3.771713 2.418628 5.790592 4.888523 2.776518 1.389798 7.031830 6.943398 1.398838 2.399461 0.000000 6.814217 6.681084 6.659010 5.916619 6.726147 8.252553 7.993008 10.299244 5.794812 4.328207 7.962075 6.756248 3.812198 3.813403 9.277614 8.812878 1.508097 2.530222 2.530112 0.000000 5.066852 3.353446 4.006553 4.411437 2.497077 2.831873 2.404349 1.155991 3.609719 4.983753 1.416409 3.493470 5.979949 5.613804 3.292592 3.298662 7.737203 7.278994 6.982295 9.221122 0.000000 3.079661 4.772487 5.569133 4.162627 3.836420 5.956496 4.222384 7.025072 2.678378 2.151971 4.572982 3.044337 1.083178 3.394087 7.301098 6.095542 3.407095 2.147048 3.859691 4.676214 5.909037 0.000000 4.861949 3.066031 2.515811 3.409691 3.038133 4.611203 4.627266 6.219079 2.727429 2.156169 4.209248 3.871259 3.396072 1.082497 5.297455 5.706942 3.405822 3.861948 2.144041 4.673347 5.239808 4.293714 0.000000 7.717358 3.496235 3.784925 4.604869 4.145852 2.085906 5.222386 2.549937 5.537894 6.517285 3.958154 6.010421 7.624987 6.686831 1.090376 2.726084 8.830902 8.693659 7.887211 10.159779 2.971752 7.796805 6.084057 0.000000 8.463377 3.273727 3.382639 4.105916 4.609936 2.109987 6.256956 4.214100 5.923497 6.549956 4.936564 6.739813 7.619472 6.473427 1.093391 2.819854 8.421672 8.473455 7.464209 9.595409 4.340023 7.949950 5.879965 1.793779 0.000000 7.394397 2.749268 2.384796 4.040615 3.701696 2.109021 5.218989 3.515097 4.983660 5.710233 3.955608 5.708724 6.959780 5.544796 1.086771 3.427812 7.769080 7.877074 6.665695 9.027878 3.463642 7.364224 4.778126 1.772217 1.777661 0.000000 6.220022 2.709668 4.100934 2.564276 3.131200 2.111767 4.404558 3.934621 4.072660 4.798340 3.440807 4.693484 5.332259 5.494673 3.431574 1.088353 6.923125 6.377927 6.512634 8.213812 3.476488 5.214589 5.516875 3.690826 3.808337 4.212631 0.000000 7.833802 3.253944 4.311030 3.258826 4.330754 2.114795 5.841311 4.445973 5.458768 6.062900 4.682871 6.216919 6.725447 6.445985 2.828599 1.093186 7.934590 7.622354 7.377128 9.114580 4.346929 6.772542 6.280888 3.154336 2.699981 3.814049 1.772648 0.000000 7.081374 3.476614 4.569128 3.930123 3.858515 2.084663 4.760172 2.888135 5.080024 6.068512 3.663773 5.468685 6.808062 6.662265 2.723927 1.090954 8.405773 7.936217 7.811300 9.743967 2.980330 6.697369 6.441746 2.483026 3.144091 3.686311 1.774880 1.791444 0.000000 5.062060 6.196802 6.700608 5.313723 5.749328 7.602028 6.527042 9.208786 4.616413 3.398040 6.755491 5.258416 2.141169 3.864484 8.887135 7.832285 2.152303 1.085003 3.386234 2.732381 8.091153 2.462641 4.946929 9.578951 9.360990 8.855744 6.993013 8.288752 8.622999 0.000000 6.301995 4.998045 4.493298 4.742383 5.245121 6.596253 6.790199 8.604133 4.639789 3.396324 6.509117 5.771135 3.861410 2.139918 7.326623 7.528191 2.151810 3.386125 1.084950 2.732197 7.610521 4.944583 2.456213 8.240612 7.677597 6.854129 7.215194 7.886883 8.420078 4.288067 0.000000 7.536951 6.750672 6.786511 5.828928 7.038530 8.257154 8.495335 10.562113 6.250668 4.807239 8.335979 7.319042 4.289962 4.293861 9.284865 8.729127 2.153005 3.046034 3.049564 1.095464 9.525499 5.110430 5.113068 10.211956 9.486013 9.110668 8.140969 8.903169 9.716799 3.155049 3.163475 0.000000 7.310148 7.088695 6.844722 6.481670 7.179559 8.689925 8.468490 10.713283 6.287236 4.843253 8.416323 7.251397 4.560974 4.065807 9.590247 9.392824 2.161567 3.393825 2.694179 1.092387 9.650790 5.499823 4.752471 10.499110 9.900352 9.227406 8.884152 9.696968 10.323002 3.716994 2.489377 1.763981 0.000000 6.897567 7.473075 7.556176 6.667392 7.338934 9.027117 8.382256 10.920824 6.280508 4.844142 8.497120 7.087607 4.067282 4.561593 10.124336 9.500142 2.161893 2.696691 3.392245 1.092443 9.812516 4.760508 5.495531 10.961763 10.486373 9.909224 8.815710 9.840586 10.396670 2.495247 3.713193 1.764208 1.770133 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:1.3371,3.5523,-.0511;-1.2365,-1.3765,-.0486;-1.0768,-1.8729,-1.4;-.4062,-1.8119,1.053;-.9004,.3843,-.1398;-2.8086,-1.4061,.3549;-1.1764,2.6048,-.155;-4.3628,1.2877,-.336;.3749,.9422,-.08;1.6415,.2026,-.0565;-1.7999,1.4414,-.1891;.1385,2.3072,-.0855;2.5871,.4869,.9354;1.9496,-.7535,-1.0318;-3.833,-1.8919,-.5826;-3.197,-1.2676,1.7655;4.1167,-1.1486,-.0049;3.8049,-.1819,.9574;3.1704,-1.417,-.9996;5.4233,-1.8999,.0457;-3.2092,1.3262,-.2725;2.3631,1.2296,1.6914;1.2371,-.9771,-1.8156;-4.6994,-1.234,-.5089;-4.1104,-2.9189,-.3299;-3.4531,-1.8635,-1.6004;-2.3891,-.8171,2.339;-3.4276,-2.2464,2.1943;-4.0729,-.6191,1.8137;4.5238,.0489,1.7365;3.3929,-2.1531,-1.7649;5.3237,-2.8049,.6548;5.7449,-2.2095,-.9513;6.2168,-1.2927,.4875; 0.4049347 0.2095824 0.1525265 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= 1.25D-06 NBF= 952 NBsUse= 947 1.00D-06 EigRej= 9.80D-07 NBFU= 947 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 -1731.27496127179 -1731.39155991328 -0.116598641497 -1731.38618700548 0.005372907800 -1731.39457097872 -0.008383973235 -1731.39481444359 -0.000243464876 -1731.39485492849 -0.000040484893 -1731.39486313554 -0.000008207052 -1731.39486397700 -0.000000841459 -1731.39486407119 -0.000000094188 -1731.39486408844 -0.000000017253 -1731.39486408931 -0.000000000868 -1731.39486408975 -0.000000000442 -1731.39486408948 0.000000000271 -1731.39486409 13 1.725647740311e+03 -8.130919973557e+03 2.644645559390e+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. PT32788.600S 2022-06-15T16:12:39.000 -101.56682 -89.10697 -19.16319 -19.16088 -14.42153 -14.39438 -14.34555 -14.33788 -10.29301 -10.27100 -10.25335 -10.23843 -10.23606 -10.23061 -10.20515 -10.19739 -10.18976 -10.18832 -10.18369 -10.18311 -10.17648 -9.48151 -8.15911 -7.24565 -7.23658 -7.23621 -6.12364 -6.12203 -6.12054 -1.16564 -1.06258 -1.05297 -0.98255 -0.93438 -0.92931 -0.88464 -0.86741 -0.81185 -0.77739 -0.76161 -0.76027 -0.75603 -0.71474 -0.68315 -0.64350 -0.63023 -0.61778 -0.59198 -0.58727 -0.54835 -0.53768 -0.52626 -0.52238 -0.50168 -0.49826 -0.47875 -0.47455 -0.47290 -0.46183 -0.44479 -0.44051 -0.43681 -0.43534 -0.43303 -0.42397 -0.40110 -0.39830 -0.39632 -0.39384 -0.39068 -0.38745 -0.37016 -0.36845 -0.36386 -0.36284 -0.35283 -0.35045 -0.33130 -0.32359 -0.31546 -0.30131 -0.27623 -0.26916 -0.24128 -0.07571 -0.03338 -0.02890 -0.01619 -0.01247 -0.00941 -0.00103 0.00550 0.00972 0.01415 0.01837 0.02047 0.02511 0.03027 0.03489 0.04103 0.04177 0.04503 0.04672 0.05095 0.05618 0.05883 0.06372 0.06671 0.06920 0.06951 0.07505 0.07988 0.08234 0.08453 0.09009 0.09251 0.09855 0.10054 0.10569 0.10832 0.11193 0.11619 0.11888 0.12055 0.12317 0.12505 0.13025 0.13340 0.13697 0.13826 0.13998 0.14435 0.15130 0.15470 0.15658 0.16143 0.16461 0.16629 0.16987 0.17619 0.17701 0.18329 0.18392 0.18675 0.18880 0.19021 0.19188 0.19880 0.20008 0.20427 0.20873 0.21041 0.21457 0.21666 0.22149 0.22282 0.22643 0.22791 0.23196 0.23604 0.24057 0.24313 0.24544 0.24836 0.25102 0.25483 0.25521 0.25874 0.26106 0.26217 0.26695 0.27133 0.27251 0.27540 0.28213 0.28318 0.28778 0.28955 0.29103 0.29513 0.29635 0.30167 0.30481 0.30611 0.30866 0.31612 0.32268 0.32578 0.32807 0.33077 0.33324 0.33567 0.33823 0.34612 0.35003 0.35317 0.35522 0.36019 0.36065 0.36354 0.37125 0.37395 0.38133 0.38518 0.39204 0.39376 0.39893 0.40596 0.40871 0.41485 0.41604 0.42061 0.42368 0.42826 0.43382 0.43975 0.44682 0.44953 0.45188 0.45376 0.46189 0.46491 0.46882 0.47390 0.48107 0.48216 0.48787 0.49003 0.49276 0.49523 0.49866 0.50466 0.50697 0.51921 0.52295 0.52550 0.52895 0.53256 0.53625 0.53808 0.54199 0.54940 0.55387 0.55568 0.56181 0.56472 0.56937 0.57254 0.57851 0.58322 0.58425 0.59250 0.59321 0.59831 0.60045 0.60550 0.60885 0.61455 0.61888 0.62086 0.62318 0.62625 0.62862 0.63620 0.64389 0.64610 0.65135 0.65602 0.66244 0.66727 0.66832 0.67436 0.67766 0.67830 0.68445 0.69220 0.69488 0.69844 0.70412 0.70694 0.71355 0.72046 0.72377 0.73223 0.73761 0.73864 0.74397 0.74609 0.75154 0.76250 0.76443 0.77327 0.77657 0.78324 0.78602 0.79116 0.80217 0.80578 0.81038 0.81442 0.82007 0.82526 0.83507 0.83769 0.83949 0.84605 0.84837 0.85453 0.85846 0.86290 0.87108 0.87780 0.88046 0.88805 0.89336 0.89793 0.90523 0.90971 0.91513 0.91945 0.93064 0.93117 0.94046 0.94325 0.95568 0.96238 0.96769 0.97018 0.97551 0.98633 0.99291 0.99722 1.00025 1.00849 1.01329 1.01811 1.02687 1.03404 1.03572 1.04872 1.05759 1.06195 1.06725 1.07565 1.08401 1.08542 1.09163 1.09708 1.10276 1.10753 1.11103 1.11466 1.12336 1.12839 1.13063 1.13998 1.14520 1.14997 1.15410 1.15807 1.16052 1.16385 1.16979 1.17370 1.17738 1.18242 1.18344 1.18476 1.19183 1.19798 1.20389 1.20692 1.20993 1.21491 1.22501 1.22599 1.23289 1.23786 1.24075 1.24517 1.25083 1.25462 1.25906 1.26308 1.26458 1.26811 1.27609 1.27723 1.28716 1.29023 1.29733 1.30504 1.30999 1.31413 1.32505 1.32601 1.32797 1.33467 1.34133 1.34954 1.35297 1.35923 1.36356 1.36826 1.37120 1.37786 1.38018 1.38625 1.39204 1.40021 1.40111 1.40469 1.41511 1.41590 1.43332 1.43493 1.43999 1.45298 1.46056 1.46694 1.47678 1.48125 1.48287 1.48786 1.49558 1.50078 1.50505 1.51233 1.51357 1.52054 1.52900 1.54173 1.55046 1.55597 1.56916 1.57088 1.57769 1.58768 1.59424 1.61568 1.62334 1.62785 1.63337 1.63880 1.65952 1.67273 1.67951 1.68418 1.69464 1.70056 1.70813 1.72240 1.72745 1.73116 1.75540 1.76684 1.77052 1.77443 1.78750 1.80184 1.80567 1.80796 1.82491 1.84013 1.84979 1.86192 1.86587 1.87854 1.88185 1.88585 1.90153 1.91522 1.92344 1.93237 1.94666 1.95738 1.96101 1.96392 1.97788 1.98475 1.98811 1.99092 2.00095 2.01395 2.01665 2.03530 2.04011 2.04118 2.05376 2.07464 2.07592 2.09181 2.09282 2.09859 2.10556 2.11578 2.12180 2.13646 2.14089 2.14659 2.15766 2.15961 2.16598 2.17994 2.18654 2.19377 2.20590 2.21597 2.22715 2.23596 2.24504 2.25905 2.27063 2.27966 2.28294 2.30148 2.31952 2.33185 2.35591 2.36233 2.38272 2.38419 2.39860 2.40714 2.42175 2.42874 2.43758 2.45262 2.47209 2.48228 2.49015 2.51087 2.51691 2.51934 2.53446 2.53928 2.54401 2.55965 2.57644 2.58101 2.60702 2.62562 2.63898 2.64522 2.64846 2.67262 2.67971 2.68933 2.70928 2.71357 2.72006 2.72164 2.73469 2.74896 2.76366 2.76624 2.78143 2.79400 2.80770 2.81616 2.82542 2.83317 2.84186 2.85480 2.86381 2.87684 2.88292 2.88654 2.89577 2.89984 2.90803 2.91407 2.91670 2.92298 2.93038 2.93178 2.93650 2.94124 2.95444 2.95897 2.96714 2.97659 2.99995 3.01155 3.01565 3.02235 3.02716 3.03531 3.04398 3.05182 3.06117 3.06822 3.08362 3.08930 3.10542 3.10968 3.12448 3.13903 3.14423 3.16064 3.16299 3.17444 3.18949 3.19294 3.22259 3.22534 3.23245 3.23701 3.24834 3.25168 3.25732 3.26489 3.27251 3.27453 3.27732 3.28594 3.29161 3.29336 3.30168 3.31760 3.32879 3.33981 3.35316 3.36980 3.37251 3.37824 3.39728 3.40293 3.42168 3.43144 3.45128 3.45750 3.46469 3.47335 3.49234 3.49805 3.50195 3.51445 3.52207 3.53498 3.54312 3.54743 3.55267 3.56633 3.56965 3.57572 3.58595 3.59191 3.60432 3.60943 3.61330 3.62733 3.63623 3.63970 3.65829 3.66159 3.66589 3.67073 3.67434 3.67895 3.69281 3.69824 3.70951 3.72584 3.73332 3.74142 3.74978 3.77229 3.77535 3.79992 3.80875 3.83413 3.84447 3.85531 3.86626 3.87778 3.90216 3.91775 3.92995 3.94962 3.96377 3.97886 4.00252 4.01225 4.01835 4.05410 4.07002 4.07984 4.08969 4.11020 4.12882 4.14211 4.14810 4.15681 4.17417 4.17609 4.19713 4.20238 4.21153 4.23256 4.24174 4.25386 4.26714 4.27078 4.27859 4.29063 4.29892 4.30542 4.30959 4.31915 4.32788 4.33236 4.33636 4.34320 4.35042 4.35251 4.35529 4.38754 4.38987 4.39537 4.40772 4.41952 4.42859 4.43234 4.43996 4.44751 4.45381 4.48599 4.49090 4.49426 4.52380 4.52644 4.53860 4.54652 4.55479 4.56406 4.57140 4.57480 4.58227 4.58842 4.60571 4.63348 4.65995 4.66765 4.69223 4.71069 4.71763 4.73074 4.73523 4.74749 4.78898 4.80564 4.82103 4.82819 4.84554 4.85034 4.85723 4.88244 4.90075 4.90936 4.94763 4.97060 5.00001 5.00960 5.02174 5.03933 5.04461 5.06111 5.07442 5.09199 5.09736 5.10995 5.11794 5.16352 5.17658 5.18774 5.19736 5.21461 5.22504 5.25356 5.26929 5.28572 5.29077 5.31748 5.32089 5.38974 5.39897 5.41294 5.43269 5.47543 5.49254 5.57256 5.65613 5.66342 5.71597 5.72480 5.75355 5.76569 5.76916 5.77247 5.78833 5.79055 5.80395 5.81338 5.82798 5.85512 5.86752 5.87209 5.92889 5.94060 5.95204 5.96449 6.01530 6.06217 6.13522 6.18652 6.27708 6.32222 6.53657 6.59076 6.61537 6.61697 6.66725 7.04914 7.09904 7.10322 7.14147 7.17851 7.18516 7.19677 7.20301 7.21951 7.23107 7.27429 7.29583 7.30168 7.30736 7.31220 7.32569 7.33518 7.34677 7.35177 7.36438 7.37248 7.40122 7.40698 7.42771 7.46967 7.48381 7.48908 7.51145 7.54676 7.55836 7.58259 7.61228 7.63768 7.64522 7.68192 7.72506 7.76868 7.77338 7.86478 7.87327 7.89585 7.90895 7.93696 7.94229 7.95892 7.97453 8.00697 8.02326 8.05580 8.06719 8.07920 8.10395 8.11376 8.15544 8.25779 8.27576 8.31203 8.36345 8.37960 8.39780 8.46496 8.52488 8.56727 8.72852 9.18768 9.38396 10.11970 10.21070 10.24680 10.41144 10.42205 10.44782 10.49007 10.50828 10.60304 10.66604 10.72310 10.77067 10.87428 10.90307 10.95549 10.98814 11.10796 11.13600 11.18184 11.27025 11.87508 14.33891 14.37172 14.37693 14.39933 14.43883 14.47517 14.48358 14.52852 14.63324 14.79441 17.84285 18.08246 18.21494 24.06475 24.32065 24.35573 24.41830 24.61623 24.93437 25.02430 25.22282 25.31920 25.36700 25.42255 25.43177 25.78092 26.16072 26.88892 28.53553 35.85955 36.06801 36.34445 37.03995 50.04784 50.17377 190.29181 216.13836 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 -0.523013 0.841799 -0.500721 -0.483966 -0.810456 -0.398374 -0.902265 -1.165258 0.774192 1.252629 1.046475 0.296458 -0.756297 -0.475069 -0.101297 -0.143502 0.610756 -0.582768 -0.425338 -0.563820 0.975086 0.148010 0.158405 0.196009 0.151293 0.176470 0.167923 0.152309 0.179511 0.124096 0.125477 0.172844 0.141148 0.141257 -0.00000 0.9865 -3.9195 1.5933 4.3444 -126.9733 -145.8949 -133.4851 11.6998 -3.8617 2.1686 8.4778 -10.4438 1.9660 11.6998 -3.8617 2.1686 75.3511 -45.7010 7.5386 4.8142 -91.3747 28.0479 -9.6867 -2.5503 2.0003 10.2896 -6215.6462 -2817.1923 -603.6151 237.9817 -12.0726 138.2803 2.9626 -17.7464 4.7013 -1434.5022 -1082.3099 -560.3089 30.6982 -20.4936 25.0716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 APULGAR 2022-06-15T00:00:00.000 0 Single Point cyazofamid CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.3948641 RMSD=3.982e-09 Dipole=0.3905926,1.6639951,-0.0069081 Quadrupole=6.2017091,-7.5262378,1.3245287,-9.2443926,-0.9156471,-1.6903438 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3757388058 -3.0845206009 -1.6967453582 0 -1.0997557885 1.4730569995 0.3073858535 0 -0.8725210626 1.4138493282 1.7367682033 0 -0.3092728937 2.2960105843 -0.5816620681 0 -0.7940901461 -0.1888499422 -0.297783441 0 -2.6868525255 1.6572528009 0.0203610369 0 -1.1120959305 -2.2454482183 -1.1200252356 0 -4.2617198812 -1.0935734124 -0.2992014379 0 0.4663786209 -0.6830870906 -0.6263659404 0 1.7448351957 0.0073166277 -0.4247847717 0 -1.7109958405 -1.1829119621 -0.6142485165 0 0.204065669 -1.9458761785 -1.132287927 0 2.6412822654 0.1232048041 -1.4934106667 0 2.113031682 0.5165446747 0.8263527508 0 -3.660399312 1.7483912162 1.1195021688 0 -3.1380144707 2.0700701187 -1.3159144329 0 4.2412360765 1.2717013917 -0.0721695918 0 3.8697283464 0.7477264501 -1.3152022098 0 3.3439201772 1.1400307342 0.9928353277 0 5.5588054572 1.9832325428 0.1069677178 0 -3.1128750134 -1.1064350448 -0.4268962366 0 2.3707398726 -0.2729809836 -2.4645528969 0 1.4393342979 0.4239086627 1.6685824522 0 -4.5417667049 1.1701216726 0.8407275638 0 -3.9285213131 2.7942354099 1.2922003239 0 -3.2378025179 1.3318099238 2.029965449 0 -2.3644518103 1.8723862758 -2.0555324762 0 -3.3678890905 3.1387632989 -1.3263664258 0 -4.0276111586 1.4907278124 -1.5672328113 0 4.5499716568 0.8317936595 -2.1562929366 0 3.6132962963 1.5266051174 1.9701338296 0 5.4505821337 3.0526800511 -0.1042456935 0 5.9288408546 1.8869573627 1.130254073 0 6.3206708355 1.5904355439 -0.5703090295