Gaussian 16 GINC-GALAPAGAR APULGAR Optimization cyprodinil CONF4 gas EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 60 60 464 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C14H15N3)] C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 210.16989999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0991,-1.1817,-.0024;-.6605,1.148,.0052;1.036,-.4497,-.0011;-3.3098,-2.1045,-.0053;-2.9187,-3.3499,-.7574;-2.9117,-3.3596,.7265;-2.3987,-.9449,-.0026;-2.8946,.3583,-.0005;-1.9687,1.3868,.0046;-.2866,-.1225,.001;-2.3843,2.8231,.0188;2.192,.3233,.0017;3.4064,-.3706,-.0152;2.2182,1.7187,.0213;4.6116,.3056,-.0123;3.4364,2.3813,.0239;4.6382,1.6925,.0074;-4.3629,-1.8504,.001;-1.9649,-3.3277,-1.2672;-3.7043,-3.8793,-1.28;-3.6921,-3.8959,1.2496;-1.953,-3.3438,1.2271;-3.9571,.5556,-.0027;-1.8854,3.3713,-.7799;-3.4603,2.937,-.0978;-2.0905,3.2894,.9602;1.1776,-1.4466,-.0074;3.4051,-1.455,-.031;1.2946,2.2729,.034;5.5353,-.258,-.0257;3.4374,3.4637,.0394;5.5794,2.225,.0098; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708822/Gau-21404.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708822/" chk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/gas/CONF4/opt-b3lyp- #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 cyprodinil CONF4 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.321 1.3349 1.3298 1.3244 1.3625 1.3906 1.0069 1.5065 1.5064 1.4748 1.0833 1.4839 1.0817 1.0819 1.0819 1.0817 1.3944 1.3839 1.0807 1.4952 1.0897 1.0883 1.0909 1.3988 1.3957 1.3819 1.0845 1.3868 1.0772 1.3873 1.0822 1.3853 1.0825 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 117.1642 116.7444 132.3335 111.9753 115.6911 119.3746 116.6921 119.4023 116.7124 114.5906 116.5652 117.2015 117.8558 118.9021 115.0004 117.2115 116.5493 118.9042 117.8358 115.0107 117.8311 121.1585 121.0104 117.1742 121.3501 121.4757 121.6484 116.4809 121.8694 126.11 113.5943 120.2956 110.4326 111.9853 110.1209 108.7463 107.1086 108.2969 116.4807 124.8417 118.6776 120.9537 119.6817 119.3646 119.6155 119.9005 120.484 120.3953 119.3091 120.2956 121.6312 118.5926 119.7762 118.7268 120.6009 120.6723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -179.9548 0.0454 0.0545 -179.9017 -0.0202 179.5916 -0.0672 179.8862 -179.96 0.0811 0.1577 -179.8013 -179.3932 0.6736 0.4857 -179.4475 0.1129 -141.9092 144.9474 2.9253 141.9529 -0.0795 -2.9623 -144.9946 -34.8394 145.1604 34.003 -145.9972 179.6246 -0.3756 -146.8908 0.0058 0.0162 146.9128 -0.1223 179.8737 179.8779 -0.1261 0.1093 -179.4815 -179.8867 0.5225 52.089 173.4386 -65.9989 -128.3001 -6.9506 113.6119 -179.9191 0.0951 0.0183 -179.9674 179.9159 -0.1031 -0.0159 179.9651 -0.0089 -179.9989 179.9769 -0.0131 0.0044 -179.9829 -179.9766 0.0361 -0.003 179.995 179.9869 -0.0151 0.0052 -179.9928 179.9924 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 481 A 464 A 732 481 1107.8423965488 32 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= 464 RedAO= T EigKep= 1.24D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.57D-07 NBFU= 463 Berny optimization. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00601 0.01589 0.01687 0.01797 0.01995 0.02035 0.02058 0.02140 0.02185 0.02200 0.02217 0.02228 0.02252 0.02267 0.02274 0.02280 0.02297 0.02307 0.02530 0.02567 0.02629 0.03224 0.03233 0.03417 0.03956 0.05185 0.07109 0.07501 0.08625 0.10591 0.10835 0.15446 0.15639 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16006 0.16025 0.16101 0.16383 0.17220 0.21946 0.22005 0.22674 0.23514 0.23925 0.24447 0.24756 0.25001 0.25682 0.26803 0.27786 0.29703 0.31101 0.33335 0.34695 0.34857 0.35041 0.35381 0.35501 0.35592 0.35712 0.35750 0.35766 0.35771 0.35792 0.35835 0.35901 0.35953 0.36310 0.41330 0.42835 0.43507 0.44748 0.45940 0.46553 0.46755 0.47932 0.48143 0.50779 0.51589 0.54082 0.56815 0.57058 0.63729 0.66083 -3.55626100e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.51788 2.54704 2.53653 2.52466 2.59833 2.65126 1.90771 2.87403 2.87423 2.79993 2.04816 2.82574 2.04639 2.04743 2.04743 2.04639 2.65135 2.62684 2.04502 2.84060 2.06624 2.06183 2.06626 2.65745 2.65048 2.62412 2.05230 2.63402 2.03735 2.63669 2.04909 2.63181 2.04974 2.04763 2.04082 2.03298 2.31419 1.94721 2.02179 2.08902 2.03408 2.08873 2.03400 1.99788 2.02285 2.04333 2.05008 2.07540 2.01881 2.04339 2.02279 2.07549 2.05006 2.01880 2.06038 2.11348 2.10933 2.05129 2.11350 2.11839 2.12319 2.02672 2.13328 2.20462 1.97770 2.10087 1.91730 1.95305 1.91728 1.90192 1.87043 1.90189 2.03561 2.17277 2.07481 2.10800 2.08637 2.08881 2.08744 2.08204 2.11370 2.10121 2.08292 2.09906 2.12021 2.07125 2.09173 2.07470 2.10298 2.10550 -3.14142 0.00002 -0.00007 3.14144 -0.00002 3.14152 0.00007 -3.14144 -3.14121 0.00031 -0.00019 3.14133 3.13980 -0.00203 -0.00120 3.14016 0.00734 -2.47267 2.53581 0.05580 2.47214 -0.00786 -0.05569 -2.53570 -0.60001 2.54172 0.60288 -2.53857 -3.14048 0.00125 -2.57684 0.00011 -0.00001 2.57694 0.00001 3.14158 3.14146 -0.00016 -0.00001 -3.14155 -3.14158 0.00007 1.02597 3.14093 -1.02736 -2.11567 -0.00071 2.11418 3.14132 -0.00029 -0.00005 3.14152 -3.14135 0.00038 0.00000 -3.14145 0.00006 -3.14158 -3.14151 0.00003 0.00004 -3.14158 3.14149 -0.00013 -0.00002 3.14156 -3.14156 0.00002 -0.00003 3.14157 3.14159 0.00001 0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 0.00011 -0.00009 -0.00006 0.00011 0.00001 0.00003 -0.00000 0.00002 -0.00006 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00011 0.00005 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00005 0.00004 -0.00003 -0.00001 -0.00014 0.00012 -0.00002 0.00016 -0.00007 0.00007 0.00000 0.00012 -0.00006 -0.00008 -0.00001 0.00008 -0.00008 0.00012 -0.00007 -0.00004 -0.00000 0.00004 0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00006 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00000 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-0.00003 0.00012 0.00046 0.00053 0.00046 0.00052 0.00006 0.00001 -0.00007 -0.00011 0.00023 0.00018 0.00006 0.00001 -0.00064 -0.00070 -0.00070 -0.00075 -0.00052 -0.00057 -0.00009 -0.00004 0.00001 0.00006 0.00002 0.00001 0.00007 0.00007 0.00001 -0.00000 0.00001 -0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00009 0.00009 0.00002 0.00003 -0.00008 -0.00012 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 2.51794 2.54697 2.53650 2.52471 2.59833 2.65128 1.90771 2.87411 2.87421 2.79991 2.04816 2.82575 2.04638 2.04742 2.04742 2.04638 2.65129 2.62685 2.04502 2.84062 2.06624 2.06182 2.06625 2.65745 2.65047 2.62412 2.05230 2.63402 2.03734 2.63668 2.04909 2.63180 2.04974 2.04763 2.04086 2.03297 2.31421 1.94721 2.02177 2.08890 2.03410 2.08874 2.03405 1.99790 2.02280 2.04328 2.05008 2.07534 2.01890 2.04333 2.02276 2.07540 2.05007 2.01890 2.06038 2.11344 2.10937 2.05131 2.11351 2.11837 2.12319 2.02671 2.13328 2.20460 1.97775 2.10084 1.91729 1.95306 1.91726 1.90194 1.87043 1.90189 2.03561 2.17276 2.07482 2.10799 2.08637 2.08882 2.08744 2.08202 2.11373 2.10120 2.08294 2.09904 2.12021 2.07126 2.09172 2.07471 2.10297 2.10551 -3.14149 0.00001 -0.00008 3.14159 -0.00006 3.14150 0.00010 -3.14157 -3.14124 0.00042 -0.00022 3.14145 3.14026 -0.00149 -0.00074 3.14069 0.00739 -2.47265 2.53574 0.05569 2.47237 -0.00768 -0.05563 -2.53569 -0.60066 2.54103 0.60218 -2.53932 -3.14100 0.00068 -2.57693 0.00006 0.00000 2.57700 0.00003 -3.14159 3.14153 -0.00009 -0.00000 -3.14155 -3.14157 0.00007 1.02593 3.14092 -1.02737 -2.11571 -0.00072 2.11418 3.14141 -0.00020 -0.00003 3.14155 -3.14143 0.00026 -0.00001 -3.14150 0.00004 -3.14159 -3.14154 0.00002 0.00003 -3.14158 3.14153 -0.00008 -0.00001 3.14157 -3.14157 0.00001 -0.00002 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001648 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.778130e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3324 1.3478 1.3423 1.336 1.375 1.403 1.0095 1.5209 1.521 1.4817 1.0838 1.4953 1.0829 1.0835 1.0835 1.0829 1.403 1.3901 1.0822 1.5032 1.0934 1.0911 1.0934 1.4063 1.4026 1.3886 1.086 1.3939 1.0781 1.3953 1.0843 1.3927 1.0847 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 116.9306 116.4812 132.5931 111.5668 115.8402 119.6919 116.5444 119.6753 116.5394 114.4702 115.9006 117.074 117.4611 118.9116 115.6693 117.0777 115.8973 118.9167 117.46 115.6689 118.0511 121.0933 120.8556 117.5302 121.0948 121.375 121.6496 116.1225 122.2279 126.3152 113.3138 120.3711 109.8534 111.9014 109.8522 108.9723 107.1679 108.9701 116.6321 124.4903 118.8776 120.7797 119.5401 119.6801 119.6018 119.2921 121.1062 120.3902 119.3426 120.2672 121.4792 118.6738 119.8471 118.8715 120.492 120.6365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -179.9903 0.0014 -0.0039 179.9915 -0.0014 179.9957 0.0039 -179.9912 -179.9779 0.0178 -0.0109 179.9848 179.8972 -0.1161 -0.0687 179.918 0.4203 -141.6734 145.291 3.1973 141.6433 -0.4504 -3.191 -145.2848 -34.3782 145.63 34.5424 -145.4494 -179.9365 0.0718 -147.6423 0.0061 -0.0004 147.6479 0.0007 -180.0008 179.9922 -0.0093 -0.0007 -179.9976 -179.9992 0.004 58.7837 179.9621 -58.8632 -121.2192 -0.0409 121.1339 179.9845 -0.0165 -0.0029 179.996 -179.9862 0.0218 0.0002 -179.9918 0.0035 -179.9994 -179.9955 0.0016 0.0021 -179.9993 179.994 -0.0074 -0.0012 179.9983 -179.9982 0.0012 -0.0016 179.999 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0247856750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0991,-1.1817,-.0023;-.6605,1.148,.0051;1.036,-.4497,-.0011;-3.3098,-2.1045,-.0053;-2.9187,-3.3499,-.7574;-2.9117,-3.3596,.7265;-2.3987,-.9449,-.0026;-2.8946,.3583,-.0005;-1.9687,1.3868,.0046;-.2866,-.1225,.001;-2.3843,2.8231,.0188;2.192,.3233,.0017;3.4064,-.3706,-.0152;2.2182,1.7187,.0213;4.6116,.3056,-.0123;3.4364,2.3813,.0239;4.6382,1.6925,.0074;-4.3629,-1.8504,.001;-1.965,-3.3277,-1.2672;-3.7043,-3.8793,-1.2801;-3.6921,-3.8959,1.2496;-1.953,-3.3438,1.2271;-3.9571,.5556,-.0027;-1.8854,3.3713,-.7799;-3.4603,2.937,-.0978;-2.0905,3.2894,.9602;1.1776,-1.4466,-.0074;3.4051,-1.455,-.031;1.2946,2.273,.0339;5.5353,-.258,-.0257;3.4374,3.4637,.0394;5.5794,2.225,.0098; 0.000000 2.370633 0.000000 2.257108 2.330475 0.000000 2.395653 4.195016 4.650292 0.000000 2.929591 5.090432 4.962202 1.506541 0.000000 2.925734 5.089834 4.957941 1.506357 1.483940 0.000000 1.320995 2.720571 3.470234 1.474797 2.573790 2.573994 0.000000 2.365438 2.369509 4.012791 2.497621 3.784787 3.788314 1.394351 0.000000 2.711725 1.329778 3.521541 3.740107 4.890811 4.892703 2.371033 1.383871 0.000000 1.334926 1.324392 1.362526 3.615046 4.233160 4.230373 2.266543 2.651899 2.259955 0.000000 4.205943 2.403564 4.733889 5.013826 6.244508 6.245297 3.768024 2.517089 1.495209 3.616155 0.000000 3.618910 2.969403 1.390646 6.013757 6.339464 6.335368 4.762678 5.086725 4.294507 2.518422 5.214549 0.000000 4.577965 4.341329 2.371771 6.936504 7.030982 7.028691 5.833478 6.343055 5.655198 3.701425 6.613107 1.398804 0.000000 4.406460 2.934781 2.469782 6.721372 7.258436 7.252686 5.330162 5.290680 4.200047 3.108741 4.733093 1.395746 2.403866 0.000000 5.901188 5.339060 3.654487 8.279983 8.403786 8.401128 7.120951 7.506369 6.668570 4.916907 7.435113 2.419675 1.381914 2.779656 0.000000 5.767729 4.278620 3.711776 8.101622 8.593353 8.587799 6.716628 6.646414 5.495899 4.486724 5.837439 2.405092 2.752421 1.386816 2.385612 0.000000 6.416983 5.326673 4.191037 8.808489 9.116915 9.112713 7.514920 7.650045 6.614004 5.248640 7.112939 2.803302 2.402965 2.420237 1.387291 1.385332 0.000000 3.331670 4.764311 5.577729 1.083338 2.215750 2.215817 2.162951 2.652304 4.026451 4.427452 5.075139 6.906013 7.909076 7.486674 9.229904 8.873488 9.673341 0.000000 2.637238 4.832444 4.346487 2.212978 1.081684 2.207290 2.732234 4.006927 4.883053 3.833887 6.297726 5.676328 6.258093 6.680178 7.617522 7.964605 8.392181 3.088870 0.000000 3.961913 6.015822 5.989041 2.220431 1.081898 2.219115 3.456468 4.500029 5.691623 5.237875 6.953482 7.353337 8.029515 8.252664 9.395449 9.585699 10.114331 2.488226 1.824750 0.000000 3.957094 6.015056 5.983016 2.220376 2.219137 1.081895 3.456854 4.505262 5.694543 5.234083 6.954865 7.347306 8.026043 8.244068 9.391344 9.577226 10.107855 2.488561 3.104935 2.529767 0.000000 2.629734 4.831160 4.338030 2.212620 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6.715306 3.535273 1.759799 1.778096 0.000000 2.299006 3.199716 1.009517 4.563548 4.618041 4.618954 3.629500 4.474964 4.259663 1.982460 5.591699 2.054788 2.497798 3.349264 3.884385 4.471586 4.701874 5.581688 3.903036 5.641886 5.643129 3.904771 5.532913 5.818829 6.417906 5.819108 0.000000 4.541138 4.864665 2.589154 6.794901 6.701014 6.701149 5.866091 6.598038 6.125471 3.952809 7.249290 2.159400 1.086032 3.403171 2.145048 3.856330 3.396873 7.825477 5.873098 7.678017 7.678187 5.873307 7.675605 7.302254 8.207248 7.301852 2.248666 0.000000 4.221009 2.266201 2.733074 6.388113 7.115850 7.116301 4.926534 4.635795 3.412436 2.874844 3.758598 2.146905 3.394705 1.078117 3.872562 2.158220 3.409955 7.033794 6.644084 8.077595 8.078237 6.644794 5.559991 3.584991 4.848579 3.587548 3.723105 4.292434 0.000000 6.741223 6.399169 4.530270 9.098083 9.104746 9.104828 8.017437 8.507748 7.740109 5.862554 8.558729 3.406567 2.140036 3.878724 1.084330 3.388689 2.155855 10.085988 8.265556 10.079379 10.079470 8.265655 9.584413 8.429456 9.614880 8.429350 4.550514 2.457737 4.956808 0.000000 6.534542 4.737664 4.613854 8.805702 9.421222 9.421543 7.364189 7.101381 5.838616 5.199869 5.905855 3.392809 3.854950 2.137817 3.386663 1.084677 2.149361 9.492920 8.836088 10.394542 10.395000 8.836572 7.998510 5.533686 6.976733 5.535709 5.433002 4.940980 2.471464 4.290668 0.000000 7.541331 6.372485 5.297907 9.949665 10.266164 10.266336 8.638979 8.731649 7.649644 6.354557 8.043581 3.897675 3.398987 3.412079 2.157590 2.156782 1.083560 10.804734 9.520141 11.259283 11.259511 9.520379 9.738978 7.742611 9.134338 7.743407 5.764143 4.292490 4.305549 2.491634 2.484708 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4575,-.6696,-.001;-.1309,1.324,0;.8114,-.8312,-.0009;-3.8714,-.6433,-.0006;-4.0126,-1.9607,-.7472;-4.013,-1.9596,.7481;-2.5696,.0643,-.0005;-2.5125,1.4662,.0002;-1.2547,2.058,.0005;-.2861,-.003,-.0006;-1.0708,3.5499,.0013;2.1915,-.5788,-.0004;3.0378,-1.7019,.0013;2.7648,.7013,-.0016;4.4182,-1.5515,.0016;4.1523,.8344,-.0012;4.9896,-.2785,.0004;-4.7369,.0091,-.0014;-3.121,-2.3197,-1.246;-4.9452,-2.1331,-1.2711;-4.9458,-2.1311,1.2719;-3.1217,-2.3177,1.248;-3.4157,2.0623,.0006;-.4964,3.8537,-.8781;-2.0257,4.0777,.001;-.4975,3.8529,.8817;.5421,-1.8041,-.0012;2.6054,-2.6981,.0023;2.1222,1.567,-.0028;5.0488,-2.4336,.0029;4.5795,1.8313,-.0022;6.0665,-.1592,.0007; 0.8973538 0.2503254 0.1990201 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 8.17D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 -8.31367301e-01 8.29875169e-02 5.63624078e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004018183 -0.010952748 -0.000058799 0.006729325 0.010192781 0.000112029 0.003434581 -0.004652058 -0.000008113 -0.005214910 0.006709239 0.000021740 0.000881855 -0.006223361 -0.008876392 0.000992679 -0.006289382 0.008777937 -0.007218789 -0.001919625 0.000114446 -0.005344265 0.001456495 -0.000024556 -0.006507893 0.004123296 -0.000208006 0.001266514 -0.000446793 0.000043114 -0.001872636 0.003866761 -0.000091055 0.001851975 0.001061756 -0.000028451 0.001706622 -0.005338335 -0.000078503 -0.004324695 0.004510388 0.000102549 0.004513485 -0.003410780 -0.000063383 0.000264967 0.005525387 0.000082363 0.004662438 0.003047008 0.000016136 -0.000459899 0.000213684 -0.000012313 0.001067208 0.000688654 0.000029514 -0.001125280 -0.000620809 -0.000445670 -0.001135721 -0.000617555 0.000430488 0.001048917 0.000684382 -0.000012606 -0.001015499 0.000028625 -0.000003173 0.001483341 0.000630504 -0.001550501 -0.002099688 -0.000102681 -0.000135896 0.001138751 0.000616540 0.001911268 -0.000222416 -0.002335445 -0.000022537 -0.000472008 -0.001230529 -0.000009567 -0.000790591 -0.000787601 -0.000009246 0.001384941 -0.000834595 -0.000018112 -0.000029556 0.001677028 0.000018520 0.001388064 0.000729769 -0.000003224 0.010952748 0.003229094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -706.985787864953 -706.985788502759 -0.000000637806 -706.985788507827 -0.000000005068 -706.985788507957 -0.000000000130 -706.985788508585 -0.000000000628 -706.985788508647 -0.000000000061 -706.985788508610 0.000000000036 -706.985788509 7 7.038164298453e+02 -3.842704276121e+03 1.331696532529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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) PT14558.500S 2023-01-11T12:08:56.000 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.030265 -0.131313 -0.168214 -0.494594 -0.290984 -0.291512 0.842524 -0.993959 0.719860 -0.183834 -0.486924 -0.428554 -0.220252 0.806928 -0.420919 -0.645815 0.067540 0.139778 0.166409 0.148733 0.148614 0.166475 0.112600 0.160568 0.140509 0.167197 0.303507 0.097988 0.178372 0.121061 0.119253 0.118693 -0.00000 -14.35025 -14.30937 -14.30573 -10.28019 -10.23277 -10.23133 -10.22241 -10.19205 -10.18126 -10.18097 -10.17504 -10.17465 -10.17417 -10.17404 -10.17152 -10.16627 -10.16350 -1.01211 -0.94050 -0.90419 -0.86450 -0.84788 -0.79698 -0.74726 -0.74667 -0.72912 -0.66884 -0.65457 -0.61873 -0.60866 -0.59989 -0.57966 -0.54036 -0.53774 -0.50979 -0.50167 -0.48057 -0.47996 -0.45985 -0.45824 -0.44144 -0.43442 -0.42326 -0.42093 -0.40393 -0.40106 -0.39079 -0.38170 -0.37399 -0.36581 -0.34993 -0.34660 -0.32157 -0.31644 -0.31018 -0.28757 -0.26433 -0.25651 -0.25400 -0.20972 -0.04273 -0.02584 -0.01110 -0.00205 0.00476 0.00990 0.01715 0.01723 0.02449 0.02475 0.03447 0.03961 0.04369 0.04726 0.05349 0.05970 0.06315 0.06743 0.06979 0.07623 0.08082 0.08151 0.08836 0.08930 0.09603 0.09816 0.10069 0.10611 0.11312 0.11331 0.11677 0.12823 0.13460 0.13539 0.13970 0.14360 0.14689 0.14758 0.15147 0.15483 0.15627 0.15880 0.16313 0.16595 0.17140 0.17851 0.18098 0.18484 0.18647 0.19035 0.19957 0.19981 0.20133 0.20322 0.20952 0.21231 0.21239 0.21620 0.21921 0.22180 0.22581 0.22612 0.22940 0.23498 0.24217 0.24329 0.24553 0.25112 0.25259 0.25324 0.25764 0.26587 0.27029 0.27118 0.27560 0.28047 0.28366 0.28773 0.28971 0.29273 0.29660 0.30499 0.31402 0.31737 0.31824 0.32427 0.32468 0.33025 0.34309 0.34545 0.34877 0.35163 0.35675 0.36650 0.37977 0.38350 0.38989 0.39891 0.41685 0.41846 0.41989 0.44264 0.44706 0.47070 0.47581 0.48775 0.48816 0.49573 0.50935 0.52624 0.53001 0.53770 0.54280 0.54574 0.54789 0.55342 0.56781 0.57399 0.58104 0.58876 0.59259 0.60125 0.60303 0.60814 0.60826 0.61291 0.61750 0.62364 0.63473 0.63592 0.63877 0.65407 0.66417 0.66565 0.68594 0.68670 0.69265 0.69290 0.69767 0.70073 0.70869 0.71072 0.71249 0.72892 0.73171 0.73298 0.74127 0.74720 0.75880 0.76656 0.77180 0.79211 0.81436 0.81936 0.82762 0.83022 0.84170 0.84400 0.85007 0.86104 0.86653 0.87571 0.88369 0.89907 0.90092 0.91884 0.92721 0.92866 0.94585 0.96231 0.96936 0.97266 0.97939 0.99038 0.99464 1.00517 1.01556 1.01715 1.03597 1.04263 1.06572 1.07108 1.08641 1.09351 1.11028 1.11264 1.11944 1.12917 1.13705 1.15662 1.16250 1.16770 1.19510 1.21928 1.22489 1.23652 1.25049 1.25724 1.32574 1.33506 1.37129 1.37316 1.38909 1.38928 1.40038 1.42047 1.43377 1.45076 1.47582 1.50426 1.51208 1.52275 1.53020 1.53074 1.53662 1.54365 1.55613 1.56226 1.56389 1.57023 1.57640 1.58427 1.58442 1.60047 1.61513 1.61596 1.62833 1.64147 1.65885 1.66687 1.67138 1.67150 1.70706 1.71039 1.72218 1.73702 1.74544 1.75021 1.75346 1.77305 1.78375 1.78437 1.79938 1.81247 1.82263 1.83417 1.83428 1.83514 1.87055 1.90119 1.90487 1.92072 1.92526 1.93651 1.93985 1.95539 1.95804 1.96145 1.97723 1.97890 1.99456 2.01450 2.02177 2.03933 2.04889 2.06522 2.07208 2.08436 2.09091 2.10831 2.15257 2.16115 2.16378 2.17683 2.20118 2.21587 2.23594 2.24476 2.25997 2.26593 2.27935 2.31112 2.32746 2.34584 2.34978 2.36719 2.39981 2.40750 2.41756 2.42637 2.44438 2.44730 2.46984 2.47009 2.49301 2.50860 2.52782 2.54086 2.57389 2.58993 2.59268 2.61510 2.61742 2.62973 2.64286 2.66776 2.67339 2.67615 2.68647 2.70310 2.72661 2.73256 2.73460 2.73972 2.74154 2.75994 2.76364 2.76843 2.78176 2.78468 2.80208 2.81508 2.81786 2.83628 2.83707 2.85094 2.86300 2.87117 2.88350 2.90884 2.91337 2.92762 2.93133 2.94918 2.96066 2.96695 2.98976 3.00812 3.02218 3.05003 3.05183 3.08648 3.10130 3.12671 3.20348 3.22325 3.27301 3.29816 3.35350 3.38016 3.41795 3.43510 3.49343 3.52468 3.52963 3.53212 3.55445 3.57857 3.62849 3.65764 3.72538 3.74735 3.78902 3.82350 3.86289 3.89570 3.90556 3.94460 3.95520 3.97483 3.98577 4.01884 4.06213 4.16155 4.19687 4.22191 4.31319 4.38220 4.43412 4.55080 4.55866 4.79476 4.86064 4.95621 5.34367 5.34759 23.64508 23.76241 23.86041 23.89814 23.90639 23.94034 23.96375 23.96811 24.00470 24.05691 24.07198 24.11028 24.12207 24.20386 35.61264 35.71456 35.74133 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026801 -0.121500 -0.177054 -0.495313 -0.293509 -0.293659 0.842251 -0.972997 0.689269 -0.194774 -0.476918 -0.424036 -0.216774 0.797750 -0.413590 -0.647874 0.063462 0.140974 0.167864 0.149690 0.149701 0.167874 0.114060 0.164593 0.141064 0.164671 0.302906 0.099894 0.180667 0.122851 0.121234 0.120422 -0.00000 -8.45570682e-01 8.36579663e-02 5.09116914e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1492 0.2126 0.0013 2.1597 -89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062 5.8437 4.4024 -10.2460 -3.2133 0.0005 -0.0062 -37.9404 12.3679 0.0059 4.6826 -1.1584 0.0197 -15.1909 -0.3011 0.0093 -0.0378 -5157.7703 -1600.5726 -193.0056 18.2942 0.1723 -60.9740 -0.0046 -0.0232 0.0175 -1153.4647 -1052.7411 -313.6241 -0.1400 0.0390 21.7143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -706.9857885 6.426E-9 7.853E-6 5.9072726,1.7099094,-7.617182,-1.2612707,-0.0165847,0.0682027 C01 [X(C14H15N3)] -0.8102633 -0.2558539 -0.0009053 0.000008980 0.000025417 0.000003101 -0.000006955 -0.000003880 -0.000003214 -0.000008653 0.000005094 -0.000000227 -0.000002926 0.000024536 0.000015633 0.000004250 -0.000023228 -0.000028889 0.000005686 -0.000013891 0.000016441 -0.000018545 -0.000014607 -0.000006573 0.000011757 -0.000001284 -0.000005140 -0.000001877 0.000002355 -0.000000741 0.000009759 -0.000022222 0.000008357 -0.000001182 0.000000738 -0.000001087 0.000002649 -0.000003568 -0.000005655 -0.000001429 0.000000891 -0.000003261 0.000000801 0.000001527 0.000006023 0.000001917 -0.000000029 0.000001127 -0.000002912 0.000000663 0.000000017 -0.000000632 -0.000001562 -0.000000358 -0.000000248 -0.000005777 0.000002073 0.000002594 0.000007916 0.000010394 -0.000004474 0.000003968 0.000009468 -0.000005972 0.000004101 -0.000011030 0.000001636 0.000006821 -0.000009704 -0.000000447 0.000000117 0.000000709 -0.000000756 -0.000000278 0.000001371 0.000000847 0.000001904 0.000000746 0.000000156 -0.000000360 -0.000001368 0.000002562 0.000001919 0.000004125 0.000000598 0.000000705 -0.000000952 -0.000000273 -0.000000346 -0.000001582 0.000001302 0.000001717 -0.000000014 0.000001385 0.000000453 0.000000256 0.000000403 0.000000189 -0.000000043 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1163,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization cyprodinil CONF4 gas EM64L-G16RevC.01 90 C1[X(C14H15N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1164,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; Optimization cyprodinil CONF4 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/gas/CONF4/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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3324 1.3478 1.3423 1.336 1.375 1.403 1.0095 1.5209 1.521 1.4817 1.0838 1.4953 1.0829 1.0835 1.0835 1.0829 1.403 1.3901 1.0822 1.5032 1.0934 1.0911 1.0934 1.4063 1.4026 1.3886 1.086 1.3939 1.0781 1.3953 1.0843 1.3927 1.0847 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -179.9903 0.0014 -0.0039 179.9915 -0.0014 179.9957 0.0039 -179.9912 -179.9779 0.0178 -0.0109 179.9848 179.8972 -0.1161 -0.0687 179.918 0.4203 -141.6734 145.291 3.1973 141.6433 -0.4504 -3.191 -145.2848 -34.3782 145.63 34.5424 -145.4494 -179.9365 0.0718 -147.6423 0.0061 -0.0004 147.6479 0.0007 179.9992 179.9922 -0.0093 -0.0007 -179.9976 -179.9992 0.004 58.7837 179.9621 -58.8632 -121.2192 -0.0409 121.1339 179.9845 -0.0165 -0.0029 179.996 -179.9862 0.0218 0.0002 -179.9918 0.0035 -179.9994 -179.9955 0.0016 0.0021 -179.9993 179.994 -0.0074 -0.0012 179.9983 -179.9982 0.0012 -0.0016 179.999 179.9998 0.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00228 0.00256 0.00423 0.01150 0.01297 0.01585 0.01720 0.01769 0.01807 0.01919 0.01949 0.02066 0.02219 0.02299 0.02312 0.02457 0.02508 0.02638 0.02657 0.02781 0.02876 0.02944 0.03065 0.03270 0.03437 0.05128 0.05486 0.05735 0.05739 0.06078 0.07318 0.09249 0.10948 0.11432 0.11449 0.11825 0.12188 0.12279 0.12557 0.12885 0.14161 0.14556 0.15776 0.16879 0.17249 0.17617 0.19153 0.19339 0.20207 0.20791 0.21883 0.22314 0.22503 0.24018 0.24192 0.24878 0.26868 0.28615 0.30990 0.32620 0.33257 0.33693 0.33836 0.34298 0.34418 0.35074 0.35188 0.35239 0.35376 0.35477 0.35605 0.35754 0.35809 0.35869 0.36078 0.36266 0.36837 0.40268 0.41936 0.44475 0.45798 0.46462 0.46749 0.46860 0.49486 0.50488 0.52935 0.56507 0.62672 Angle between quadratic step and forces= 70.16 degrees. 1 2 0.00113437 0.00000070 0.00000034 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.51788 2.54704 2.53653 2.52466 2.59833 2.65126 1.90771 2.87403 2.87423 2.79993 2.04816 2.82574 2.04639 2.04743 2.04743 2.04639 2.65135 2.62684 2.04502 2.84060 2.06624 2.06183 2.06626 2.65745 2.65048 2.62412 2.05230 2.63402 2.03735 2.63669 2.04909 2.63181 2.04974 2.04763 2.04082 2.03298 2.31419 1.94721 2.02179 2.08902 2.03408 2.08873 2.03400 1.99788 2.02285 2.04333 2.05008 2.07540 2.01881 2.04339 2.02279 2.07549 2.05006 2.01880 2.06038 2.11348 2.10933 2.05129 2.11350 2.11839 2.12319 2.02672 2.13328 2.20462 1.97770 2.10087 1.91730 1.95305 1.91728 1.90192 1.87043 1.90189 2.03561 2.17277 2.07481 2.10800 2.08637 2.08881 2.08744 2.08204 2.11370 2.10121 2.08292 2.09906 2.12021 2.07125 2.09173 2.07470 2.10298 2.10550 -3.14142 0.00002 -0.00007 3.14144 -0.00002 3.14152 0.00007 -3.14144 -3.14121 0.00031 -0.00019 3.14133 3.13980 -0.00203 -0.00120 3.14016 0.00734 -2.47267 2.53581 0.05580 2.47214 -0.00786 -0.05569 -2.53570 -0.60001 2.54172 0.60288 -2.53857 -3.14048 0.00125 -2.57684 0.00011 -0.00001 2.57694 0.00001 3.14158 3.14146 -0.00016 -0.00001 -3.14155 -3.14158 0.00007 1.02597 3.14093 -1.02736 -2.11567 -0.00071 2.11418 3.14132 -0.00029 -0.00005 3.14152 -3.14135 0.00038 0.00000 -3.14145 0.00006 -3.14158 -3.14151 0.00003 0.00004 -3.14158 3.14149 -0.00013 -0.00002 3.14156 -3.14156 0.00002 -0.00003 3.14157 3.14159 0.00001 0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 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2.65745 2.65048 2.62413 2.05230 2.63402 2.03735 2.63668 2.04909 2.63181 2.04974 2.04763 2.04087 2.03300 2.31420 1.94723 2.02176 2.08885 2.03401 2.08885 2.03401 1.99794 2.02274 2.04329 2.05002 2.07538 2.01897 2.04329 2.02274 2.07538 2.05002 2.01897 2.06039 2.11343 2.10936 2.05131 2.11350 2.11838 2.12318 2.02671 2.13329 2.20458 1.97775 2.10085 1.91729 1.95307 1.91729 1.90190 1.87042 1.90190 2.03562 2.17276 2.07480 2.10801 2.08637 2.08881 2.08745 2.08203 2.11371 2.10120 2.08294 2.09905 2.12021 2.07126 2.09171 2.07470 2.10298 2.10550 3.14159 -0.00000 -0.00000 3.14159 -0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 0.00761 -2.47247 2.53581 0.05573 2.47247 -0.00761 -0.05573 -2.53581 -0.60143 2.54016 0.60143 -2.54017 3.14159 -0.00000 -2.57702 -0.00000 0.00000 2.57702 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 1.02666 -3.14159 -1.02665 -2.11493 0.00001 2.11495 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.005326 0.001134 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.945946e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 481 A 464 A 464 732 481 60 60 1100.2302904655 32 32 32 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 -0.0247652278 0.000000 2.394654 0.000000 2.274668 2.352226 0.000000 2.413989 4.226209 4.686537 0.000000 2.958452 5.139591 5.010395 1.520871 0.000000 2.959019 5.139274 5.010953 1.520975 1.495319 0.000000 1.332403 2.744764 3.497554 1.481658 2.596295 2.596166 0.000000 2.382150 2.385805 4.040588 2.509214 3.814803 3.813989 1.403032 0.000000 2.735174 1.342272 3.551984 3.760798 4.931065 4.930326 2.388240 1.390061 0.000000 1.347833 1.335993 1.374977 3.641979 4.275191 4.275396 2.284442 2.667423 2.277239 0.000000 4.237217 2.416193 4.768323 5.042390 6.291407 6.290356 3.794169 2.533861 1.503182 3.638477 0.000000 3.650140 3.002367 1.402986 6.063196 6.399902 6.400251 4.804287 5.129264 4.339251 2.543635 5.261984 0.000000 4.612279 4.381401 2.390555 6.989760 7.094741 7.094946 5.878906 6.390780 5.706349 3.732899 6.667953 1.406264 0.000000 4.439253 2.961882 2.482773 6.770950 7.319510 7.319893 5.372209 5.332391 4.242274 3.131087 4.777651 1.402571 2.418650 0.000000 5.941543 5.381745 3.678028 8.339187 8.473932 8.474090 7.172156 7.559173 6.723898 4.952640 7.493555 2.429913 1.388625 2.794455 0.000000 5.807875 4.311082 3.733008 8.158530 8.662236 8.662536 6.765774 6.694631 5.543715 4.516646 5.886801 2.416915 2.770306 1.393865 2.400608 0.000000 6.458918 5.365398 4.214541 8.868414 9.188472 9.188678 7.566882 7.702258 6.667122 5.282852 7.168315 2.814119 2.415657 2.431014 1.395276 1.392693 0.000000 3.348882 4.789973 5.611576 1.083840 2.227342 2.227378 2.168039 2.659136 4.040243 4.450805 5.096823 6.953285 7.960707 7.533514 9.287172 8.927371 9.730700 0.000000 2.653352 4.875452 4.385195 2.219130 1.082901 2.214071 2.745722 4.031932 4.919499 3.867198 6.341282 5.727604 6.314130 6.731828 7.680307 8.024858 8.455857 3.095745 0.000000 3.989853 6.061718 6.037106 2.233132 1.083455 2.230778 3.476584 4.526489 5.727299 5.278137 6.994756 7.413702 8.095216 8.311956 9.467397 9.653076 10.186031 2.498942 1.833853 0.000000 3.990549 6.061233 6.037864 2.233267 2.230833 1.083453 3.476409 4.525308 5.726193 5.278393 6.993124 7.414181 8.095488 8.312496 9.467603 9.653497 10.186310 2.499020 3.115370 2.543016 0.000000 2.654311 4.874792 4.386177 2.219188 2.214061 1.082906 2.745423 4.030550 4.918159 3.867480 6.339439 5.728176 6.314452 6.732436 7.680536 8.025315 8.456158 3.095740 2.494055 3.115340 1.833852 0.000000 3.361228 3.366703 5.122572 2.743647 4.135245 4.134104 2.169772 1.082180 2.160965 3.749603 2.776961 6.198042 7.471022 6.328518 8.627253 7.666913 8.725111 2.441558 4.565407 4.643055 4.641319 4.563595 0.000000 4.706787 2.702614 4.942508 5.690617 6.796260 6.986096 4.407709 3.246004 2.138102 3.960818 1.093410 5.257572 6.642919 4.619625 7.358223 5.612069 6.924074 5.790659 6.718312 7.469175 7.761299 7.035497 3.536040 0.000000 4.781210 3.342612 5.669807 5.068900 6.400801 6.399687 4.050078 2.656507 2.161835 4.435982 1.091073 6.282321 7.683911 5.860770 8.556396 6.977575 8.257769 4.889173 6.609216 6.979658 6.977902 6.607318 2.448241 1.778115 0.000000 4.706764 2.703141 4.942982 5.690013 6.986212 6.794162 4.407360 3.245520 2.138091 3.961134 1.093416 5.258177 6.642958 4.621174 7.358412 5.613519 6.924843 5.790206 7.036398 7.761969 7.466389 6.715306 3.535273 1.759799 1.778096 0.000000 2.299006 3.199716 1.009517 4.563548 4.618041 4.618954 3.629500 4.474964 4.259663 1.982460 5.591699 2.054788 2.497798 3.349264 3.884385 4.471586 4.701874 5.581688 3.903036 5.641886 5.643129 3.904771 5.532913 5.818829 6.417906 5.819108 0.000000 4.541138 4.864665 2.589154 6.794901 6.701014 6.701149 5.866091 6.598038 6.125471 3.952809 7.249290 2.159400 1.086032 3.403171 2.145048 3.856330 3.396873 7.825477 5.873098 7.678017 7.678187 5.873307 7.675605 7.302254 8.207248 7.301852 2.248666 0.000000 4.221009 2.266201 2.733074 6.388113 7.115850 7.116301 4.926534 4.635795 3.412436 2.874844 3.758598 2.146905 3.394705 1.078117 3.872562 2.158220 3.409955 7.033794 6.644084 8.077595 8.078237 6.644794 5.559991 3.584991 4.848579 3.587548 3.723105 4.292434 0.000000 6.741223 6.399169 4.530270 9.098083 9.104746 9.104828 8.017437 8.507748 7.740109 5.862554 8.558729 3.406567 2.140036 3.878724 1.084330 3.388689 2.155855 10.085988 8.265556 10.079379 10.079470 8.265655 9.584413 8.429456 9.614880 8.429350 4.550514 2.457737 4.956808 0.000000 6.534542 4.737664 4.613854 8.805702 9.421222 9.421543 7.364189 7.101381 5.838616 5.199869 5.905855 3.392809 3.854950 2.137817 3.386663 1.084677 2.149361 9.492920 8.836088 10.394542 10.395000 8.836572 7.998510 5.533686 6.976733 5.535709 5.433002 4.940980 2.471464 4.290668 0.000000 7.541331 6.372485 5.297907 9.949665 10.266164 10.266336 8.638979 8.731649 7.649644 6.354557 8.043581 3.897675 3.398987 3.412079 2.157590 2.156782 1.083560 10.804734 9.520141 11.259283 11.259511 9.520379 9.738978 7.742611 9.134338 7.743407 5.764143 4.292490 4.305549 2.491634 2.484708 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4575,-.6696,-.001;-.1309,1.324,0;.8114,-.8312,-.0009;-3.8714,-.6433,-.0006;-4.0126,-1.9607,-.7472;-4.013,-1.9596,.7481;-2.5696,.0643,-.0005;-2.5125,1.4662,.0002;-1.2547,2.058,.0005;-.2861,-.003,-.0006;-1.0708,3.5499,.0013;2.1915,-.5788,-.0004;3.0378,-1.7019,.0013;2.7648,.7013,-.0016;4.4182,-1.5515,.0016;4.1523,.8344,-.0012;4.9896,-.2785,.0004;-4.7369,.0091,-.0014;-3.121,-2.3197,-1.246;-4.9452,-2.1331,-1.2711;-4.9458,-2.1311,1.2719;-3.1217,-2.3177,1.248;-3.4157,2.0623,.0006;-.4964,3.8537,-.8781;-2.0257,4.0777,.001;-.4975,3.8529,.8817;.5421,-1.8041,-.0012;2.6054,-2.6981,.0023;2.1222,1.567,-.0028;5.0488,-2.4336,.0029;4.5795,1.8313,-.0022;6.0665,-.1592,.0007; 0.8973538 0.2503254 0.1990201 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 8.17D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.985788508597 -706.985788509 1 7.038164293348e+02 -3.842704275632e+03 1.331696532551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9887 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5875108513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.44D-14 1.01D-09 XBig12= 3.27D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.44D-14 1.01D-09 XBig12= 6.06D+01 1.59D+00. 96 vectors produced by pass 2 Test12= 2.44D-14 1.01D-09 XBig12= 4.15D-01 7.14D-02. 96 vectors produced by pass 3 Test12= 2.44D-14 1.01D-09 XBig12= 1.71D-03 3.32D-03. 96 vectors produced by pass 4 Test12= 2.44D-14 1.01D-09 XBig12= 3.67D-06 1.77D-04. 90 vectors produced by pass 5 Test12= 2.44D-14 1.01D-09 XBig12= 4.83D-09 5.73D-06. 34 vectors produced by pass 6 Test12= 2.44D-14 1.01D-09 XBig12= 6.33D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.01D-09 XBig12= 7.04D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 607 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.617 -0.122 204.065 0.007 -0.018 111.099 378.510 -2.038 324.709 0.019 -0.046 174.511 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13217.800S 2023-01-11T12:36:32.000 -14.35025 -14.30937 -14.30573 -10.28019 -10.23277 -10.23133 -10.22241 -10.19205 -10.18126 -10.18097 -10.17504 -10.17465 -10.17417 -10.17404 -10.17152 -10.16627 -10.16350 -1.01211 -0.94050 -0.90419 -0.86450 -0.84788 -0.79698 -0.74726 -0.74667 -0.72912 -0.66884 -0.65457 -0.61873 -0.60866 -0.59989 -0.57966 -0.54036 -0.53774 -0.50979 -0.50167 -0.48057 -0.47996 -0.45985 -0.45824 -0.44144 -0.43442 -0.42326 -0.42093 -0.40393 -0.40106 -0.39079 -0.38170 -0.37399 -0.36581 -0.34993 -0.34660 -0.32157 -0.31644 -0.31018 -0.28757 -0.26433 -0.25651 -0.25400 -0.20972 -0.04273 -0.02584 -0.01110 -0.00205 0.00476 0.00990 0.01715 0.01723 0.02449 0.02475 0.03447 0.03961 0.04369 0.04726 0.05349 0.05970 0.06315 0.06743 0.06979 0.07623 0.08082 0.08151 0.08836 0.08930 0.09603 0.09816 0.10069 0.10611 0.11312 0.11331 0.11677 0.12823 0.13460 0.13539 0.13970 0.14360 0.14689 0.14758 0.15147 0.15483 0.15627 0.15880 0.16313 0.16595 0.17140 0.17851 0.18098 0.18484 0.18647 0.19035 0.19957 0.19981 0.20133 0.20322 0.20952 0.21231 0.21239 0.21620 0.21921 0.22180 0.22581 0.22612 0.22940 0.23498 0.24217 0.24329 0.24553 0.25112 0.25259 0.25324 0.25764 0.26587 0.27029 0.27118 0.27560 0.28047 0.28366 0.28773 0.28971 0.29273 0.29660 0.30499 0.31402 0.31737 0.31824 0.32427 0.32468 0.33025 0.34309 0.34545 0.34877 0.35163 0.35675 0.36650 0.37977 0.38350 0.38989 0.39891 0.41685 0.41846 0.41989 0.44264 0.44706 0.47070 0.47581 0.48775 0.48816 0.49573 0.50935 0.52624 0.53001 0.53770 0.54280 0.54574 0.54789 0.55342 0.56781 0.57399 0.58104 0.58876 0.59259 0.60125 0.60303 0.60814 0.60826 0.61290 0.61750 0.62364 0.63473 0.63592 0.63877 0.65407 0.66417 0.66565 0.68594 0.68670 0.69265 0.69290 0.69767 0.70073 0.70869 0.71072 0.71249 0.72892 0.73171 0.73298 0.74127 0.74720 0.75880 0.76656 0.77180 0.79211 0.81436 0.81936 0.82762 0.83022 0.84170 0.84400 0.85007 0.86104 0.86653 0.87571 0.88369 0.89907 0.90092 0.91884 0.92721 0.92866 0.94585 0.96231 0.96936 0.97266 0.97939 0.99038 0.99464 1.00517 1.01556 1.01715 1.03597 1.04263 1.06572 1.07108 1.08641 1.09351 1.11028 1.11264 1.11944 1.12917 1.13705 1.15662 1.16250 1.16770 1.19510 1.21928 1.22489 1.23652 1.25049 1.25724 1.32574 1.33506 1.37129 1.37316 1.38909 1.38928 1.40038 1.42047 1.43377 1.45076 1.47582 1.50426 1.51208 1.52275 1.53020 1.53074 1.53662 1.54365 1.55613 1.56226 1.56389 1.57023 1.57640 1.58427 1.58442 1.60047 1.61513 1.61596 1.62833 1.64147 1.65885 1.66687 1.67138 1.67150 1.70706 1.71039 1.72218 1.73702 1.74544 1.75021 1.75346 1.77305 1.78375 1.78437 1.79938 1.81247 1.82263 1.83417 1.83428 1.83514 1.87055 1.90119 1.90487 1.92072 1.92526 1.93651 1.93985 1.95539 1.95804 1.96145 1.97723 1.97890 1.99456 2.01450 2.02177 2.03933 2.04889 2.06522 2.07208 2.08436 2.09091 2.10831 2.15257 2.16115 2.16378 2.17683 2.20118 2.21587 2.23594 2.24476 2.25997 2.26593 2.27935 2.31112 2.32746 2.34584 2.34978 2.36719 2.39981 2.40750 2.41756 2.42637 2.44438 2.44730 2.46984 2.47009 2.49301 2.50860 2.52782 2.54086 2.57389 2.58993 2.59268 2.61510 2.61742 2.62973 2.64286 2.66776 2.67339 2.67615 2.68647 2.70310 2.72661 2.73256 2.73460 2.73972 2.74154 2.75994 2.76364 2.76843 2.78176 2.78468 2.80208 2.81508 2.81786 2.83628 2.83707 2.85094 2.86300 2.87117 2.88350 2.90884 2.91337 2.92762 2.93133 2.94918 2.96066 2.96695 2.98976 3.00812 3.02218 3.05003 3.05183 3.08648 3.10130 3.12671 3.20348 3.22325 3.27301 3.29816 3.35350 3.38016 3.41795 3.43510 3.49343 3.52468 3.52963 3.53212 3.55445 3.57857 3.62849 3.65764 3.72538 3.74735 3.78902 3.82350 3.86289 3.89570 3.90556 3.94460 3.95520 3.97483 3.98577 4.01884 4.06213 4.16155 4.19687 4.22191 4.31319 4.38220 4.43412 4.55080 4.55866 4.79476 4.86064 4.95621 5.34367 5.34759 23.64508 23.76241 23.86041 23.89814 23.90639 23.94034 23.96375 23.96811 24.00470 24.05691 24.07198 24.11028 24.12207 24.20386 35.61264 35.71456 35.74133 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026801 -0.121500 -0.177054 -0.495313 -0.293509 -0.293659 0.842250 -0.972997 0.689268 -0.194774 -0.476918 -0.424036 -0.216775 0.797750 -0.413590 -0.647874 0.063462 0.140974 0.167864 0.149690 0.149701 0.167874 0.114060 0.164593 0.141064 0.164671 0.302906 0.099894 0.180667 0.122851 0.121234 0.120422 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 N N N C C C C C C C C C C C C C C 0.026801 -0.121500 0.125853 -0.354339 0.024045 0.023917 0.842250 -0.858937 0.689268 -0.194774 -0.006590 -0.424036 -0.116881 0.978417 -0.290739 -0.526640 0.183884 -0.00000 -8.45568204e-01 8.36559858e-02 5.08795919e-04 2.81617315e+02 -1.21633885e-01 2.04065213e+02 7.49618835e-03 -1.80998522e-02 1.11098820e+02 -2.3498 -1.3803 -0.0006 0.0003 0.0004 2.6244 29.1777 38.4034 55.3177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1748 38.4020 55.3145 85.4265 87.7802 139.9836 153.6100 174.8246 204.9886 248.6132 259.0584 315.7651 331.8738 339.1379 416.3191 453.8214 513.3907 551.9101 587.8888 602.0198 607.3178 621.1626 637.7634 701.7933 707.3510 746.2794 762.1968 802.9453 804.5477 824.9541 832.1894 836.1653 839.9118 880.6990 912.3386 914.5938 974.9912 976.6626 989.2297 999.8422 1010.4475 1018.4901 1051.1913 1054.2782 1057.6078 1069.7102 1087.2604 1114.4967 1119.9995 1134.3892 1184.2404 1190.3079 1202.8687 1210.4244 1221.9237 1247.5947 1272.0568 1322.5692 1333.1469 1356.3344 1394.8753 1407.4432 1434.6328 1457.0826 1468.1186 1476.6171 1484.2602 1493.8366 1500.6028 1525.1422 1572.1681 1598.1929 1615.9464 1632.5174 1645.1016 3032.3614 3090.2881 3115.6338 3122.7716 3124.8651 3145.9210 3156.1676 3161.7400 3171.9620 3188.6266 3192.7897 3208.7840 3222.6793 3242.0992 3613.6710 3.7999 4.8916 2.8825 1.0685 4.5131 2.9530 4.0653 5.1588 3.9964 4.6394 3.5205 5.6339 4.2434 3.6180 3.0201 3.9097 2.9198 5.5119 1.1306 3.4302 3.3824 6.3315 6.1823 2.2810 3.5337 4.7448 1.6917 1.1843 3.6524 2.4356 1.3548 3.6162 1.2758 3.8158 1.4163 2.0976 3.4956 1.3289 4.0182 1.2776 6.1809 2.7680 2.0834 1.2570 1.6261 2.0453 1.3179 1.5897 1.1052 2.0026 1.5507 1.1145 1.3673 1.1472 2.1542 2.8286 3.6159 3.3700 3.0487 1.8209 2.1043 1.2489 2.2498 1.0875 3.3222 1.0436 1.4581 1.5310 1.7809 2.1717 3.0399 6.3617 6.0332 3.5138 5.5805 1.0357 1.1001 1.1028 1.0498 1.0576 1.0879 1.0903 1.0873 1.0922 1.0972 1.0922 1.1200 1.1168 1.0922 1.0757 0.0019 0.0043 0.0052 0.0046 0.0205 0.0341 0.0565 0.0929 0.0989 0.1690 0.1392 0.3310 0.2754 0.2452 0.3084 0.4744 0.4534 0.9892 0.2302 0.7325 0.7350 1.4394 1.4816 0.6619 1.0417 1.5570 0.5790 0.4499 1.3930 0.9766 0.5528 1.4897 0.5303 1.7438 0.6946 1.0338 1.9578 0.7468 2.3168 0.7525 3.7182 1.6917 1.3564 0.8232 1.0717 1.3789 0.9179 1.1634 0.8168 1.5184 1.2813 0.9303 1.1656 0.9903 1.8950 2.5940 3.4473 3.4731 3.1924 1.9736 2.4122 1.4576 2.7282 1.3603 4.2189 1.3407 1.8926 2.0129 2.3628 2.9762 4.4270 9.5738 9.2823 5.5175 8.8983 5.6113 6.1898 6.3071 6.0318 6.0846 6.3435 6.3988 6.4040 6.4746 6.5724 6.5601 6.7941 6.8337 6.7638 8.2766 0.0017 1.0685 0.0332 0.3736 0.2727 0.0227 0.0115 1.9521 1.0486 1.7900 4.4233 1.1987 1.6716 0.0010 0.0236 0.4459 10.2837 4.9698 40.0329 0.3677 5.7908 4.7951 7.7256 17.0165 26.6316 3.3430 59.8536 2.6814 2.7450 13.0913 13.8857 0.3892 0.0862 14.9473 5.3729 3.9091 45.2100 0.0591 22.9355 0.5975 3.0425 13.1416 12.7117 20.7245 3.8366 6.8819 3.6574 6.6679 1.8696 7.9331 17.0355 0.2320 0.7507 13.1947 8.8197 29.0852 65.6650 19.9835 66.6995 0.7928 115.3972 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1163,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1164,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/gas/CONF4/opt-b3l #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 cyprodinil CONF4 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 481 A 464 A 464 732 481 60 60 1100.2302904655 32 32 32 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 -0.0247652278 0.000000 2.394654 0.000000 2.274668 2.352226 0.000000 2.413989 4.226209 4.686537 0.000000 2.958452 5.139591 5.010395 1.520871 0.000000 2.959019 5.139274 5.010953 1.520975 1.495319 0.000000 1.332403 2.744764 3.497554 1.481658 2.596295 2.596166 0.000000 2.382150 2.385805 4.040588 2.509214 3.814803 3.813989 1.403032 0.000000 2.735174 1.342272 3.551984 3.760798 4.931065 4.930326 2.388240 1.390061 0.000000 1.347833 1.335993 1.374977 3.641979 4.275191 4.275396 2.284442 2.667423 2.277239 0.000000 4.237217 2.416193 4.768323 5.042390 6.291407 6.290356 3.794169 2.533861 1.503182 3.638477 0.000000 3.650140 3.002367 1.402986 6.063196 6.399902 6.400251 4.804287 5.129264 4.339251 2.543635 5.261984 0.000000 4.612279 4.381401 2.390555 6.989760 7.094741 7.094946 5.878906 6.390780 5.706349 3.732899 6.667953 1.406264 0.000000 4.439253 2.961882 2.482773 6.770950 7.319510 7.319893 5.372209 5.332391 4.242274 3.131087 4.777651 1.402571 2.418650 0.000000 5.941543 5.381745 3.678028 8.339187 8.473932 8.474090 7.172156 7.559173 6.723898 4.952640 7.493555 2.429913 1.388625 2.794455 0.000000 5.807875 4.311082 3.733008 8.158530 8.662236 8.662536 6.765774 6.694631 5.543715 4.516646 5.886801 2.416915 2.770306 1.393865 2.400608 0.000000 6.458918 5.365398 4.214541 8.868414 9.188472 9.188678 7.566882 7.702258 6.667122 5.282852 7.168315 2.814119 2.415657 2.431014 1.395276 1.392693 0.000000 3.348882 4.789973 5.611576 1.083840 2.227342 2.227378 2.168039 2.659136 4.040243 4.450805 5.096823 6.953285 7.960707 7.533514 9.287172 8.927371 9.730700 0.000000 2.653352 4.875452 4.385195 2.219130 1.082901 2.214071 2.745722 4.031932 4.919499 3.867198 6.341282 5.727604 6.314130 6.731828 7.680307 8.024858 8.455857 3.095745 0.000000 3.989853 6.061718 6.037106 2.233132 1.083455 2.230778 3.476584 4.526489 5.727299 5.278137 6.994756 7.413702 8.095216 8.311956 9.467397 9.653076 10.186031 2.498942 1.833853 0.000000 3.990549 6.061233 6.037864 2.233267 2.230833 1.083453 3.476409 4.525308 5.726193 5.278393 6.993124 7.414181 8.095488 8.312496 9.467603 9.653497 10.186310 2.499020 3.115370 2.543016 0.000000 2.654311 4.874792 4.386177 2.219188 2.214061 1.082906 2.745423 4.030550 4.918159 3.867480 6.339439 5.728176 6.314452 6.732436 7.680536 8.025315 8.456158 3.095740 2.494055 3.115340 1.833852 0.000000 3.361228 3.366703 5.122572 2.743647 4.135245 4.134104 2.169772 1.082180 2.160965 3.749603 2.776961 6.198042 7.471022 6.328518 8.627253 7.666913 8.725111 2.441558 4.565407 4.643055 4.641319 4.563595 0.000000 4.706787 2.702614 4.942508 5.690617 6.796260 6.986096 4.407709 3.246004 2.138102 3.960818 1.093410 5.257572 6.642919 4.619625 7.358223 5.612069 6.924074 5.790659 6.718312 7.469175 7.761299 7.035497 3.536040 0.000000 4.781210 3.342612 5.669807 5.068900 6.400801 6.399687 4.050078 2.656507 2.161835 4.435982 1.091073 6.282321 7.683911 5.860770 8.556396 6.977575 8.257769 4.889173 6.609216 6.979658 6.977902 6.607318 2.448241 1.778115 0.000000 4.706764 2.703141 4.942982 5.690013 6.986212 6.794162 4.407360 3.245520 2.138091 3.961134 1.093416 5.258177 6.642958 4.621174 7.358412 5.613519 6.924843 5.790206 7.036398 7.761969 7.466389 6.715306 3.535273 1.759799 1.778096 0.000000 2.299006 3.199716 1.009517 4.563548 4.618041 4.618954 3.629500 4.474964 4.259663 1.982460 5.591699 2.054788 2.497798 3.349264 3.884385 4.471586 4.701874 5.581688 3.903036 5.641886 5.643129 3.904771 5.532913 5.818829 6.417906 5.819108 0.000000 4.541138 4.864665 2.589154 6.794901 6.701014 6.701149 5.866091 6.598038 6.125471 3.952809 7.249290 2.159400 1.086032 3.403171 2.145048 3.856330 3.396873 7.825477 5.873098 7.678017 7.678187 5.873307 7.675605 7.302254 8.207248 7.301852 2.248666 0.000000 4.221009 2.266201 2.733074 6.388113 7.115850 7.116301 4.926534 4.635795 3.412436 2.874844 3.758598 2.146905 3.394705 1.078117 3.872562 2.158220 3.409955 7.033794 6.644084 8.077595 8.078237 6.644794 5.559991 3.584991 4.848579 3.587548 3.723105 4.292434 0.000000 6.741223 6.399169 4.530270 9.098083 9.104746 9.104828 8.017437 8.507748 7.740109 5.862554 8.558729 3.406567 2.140036 3.878724 1.084330 3.388689 2.155855 10.085988 8.265556 10.079379 10.079470 8.265655 9.584413 8.429456 9.614880 8.429350 4.550514 2.457737 4.956808 0.000000 6.534542 4.737664 4.613854 8.805702 9.421222 9.421543 7.364189 7.101381 5.838616 5.199869 5.905855 3.392809 3.854950 2.137817 3.386663 1.084677 2.149361 9.492920 8.836088 10.394542 10.395000 8.836572 7.998510 5.533686 6.976733 5.535709 5.433002 4.940980 2.471464 4.290668 0.000000 7.541331 6.372485 5.297907 9.949665 10.266164 10.266336 8.638979 8.731649 7.649644 6.354557 8.043581 3.897675 3.398987 3.412079 2.157590 2.156782 1.083560 10.804734 9.520141 11.259283 11.259511 9.520379 9.738978 7.742611 9.134338 7.743407 5.764143 4.292490 4.305549 2.491634 2.484708 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4575,-.6696,-.001;-.1309,1.324,0;.8114,-.8312,-.0009;-3.8714,-.6433,-.0006;-4.0126,-1.9607,-.7472;-4.013,-1.9596,.7481;-2.5696,.0643,-.0005;-2.5125,1.4662,.0002;-1.2547,2.058,.0005;-.2861,-.003,-.0006;-1.0708,3.5499,.0013;2.1915,-.5788,-.0004;3.0378,-1.7019,.0013;2.7648,.7013,-.0016;4.4182,-1.5515,.0016;4.1523,.8344,-.0012;4.9896,-.2785,.0004;-4.7369,.0091,-.0014;-3.121,-2.3197,-1.246;-4.9452,-2.1331,-1.2711;-4.9458,-2.1311,1.2719;-3.1217,-2.3177,1.248;-3.4157,2.0623,.0006;-.4964,3.8537,-.8781;-2.0257,4.0777,.001;-.4975,3.8529,.8817;.5421,-1.8041,-.0012;2.6054,-2.6981,.0023;2.1222,1.567,-.0028;5.0488,-2.4336,.0029;4.5795,1.8313,-.0022;6.0665,-.1592,.0007; 0.8973538 0.2503254 0.1990201 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 8.17D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.985788508614 -706.985788509 1 7.038164305371e+02 -3.842704276969e+03 1.331696532686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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. PT112.400S 2023-01-11T12:36:46.000 -14.35025 -14.30937 -14.30573 -10.28019 -10.23277 -10.23133 -10.22241 -10.19205 -10.18126 -10.18097 -10.17504 -10.17465 -10.17417 -10.17404 -10.17152 -10.16627 -10.16350 -1.01211 -0.94050 -0.90419 -0.86450 -0.84788 -0.79698 -0.74726 -0.74667 -0.72912 -0.66884 -0.65457 -0.61873 -0.60866 -0.59989 -0.57966 -0.54036 -0.53774 -0.50979 -0.50167 -0.48057 -0.47996 -0.45985 -0.45824 -0.44144 -0.43442 -0.42326 -0.42093 -0.40393 -0.40106 -0.39079 -0.38170 -0.37399 -0.36581 -0.34993 -0.34660 -0.32157 -0.31644 -0.31018 -0.28757 -0.26433 -0.25651 -0.25400 -0.20972 -0.04273 -0.02584 -0.01110 -0.00205 0.00476 0.00990 0.01715 0.01723 0.02449 0.02475 0.03447 0.03961 0.04369 0.04726 0.05349 0.05970 0.06315 0.06743 0.06979 0.07623 0.08082 0.08151 0.08836 0.08930 0.09603 0.09816 0.10069 0.10611 0.11312 0.11331 0.11677 0.12823 0.13460 0.13539 0.13970 0.14360 0.14689 0.14758 0.15147 0.15483 0.15627 0.15880 0.16313 0.16595 0.17140 0.17851 0.18098 0.18484 0.18647 0.19035 0.19957 0.19981 0.20133 0.20322 0.20952 0.21231 0.21239 0.21620 0.21921 0.22180 0.22581 0.22612 0.22940 0.23498 0.24217 0.24329 0.24553 0.25112 0.25259 0.25324 0.25764 0.26587 0.27029 0.27118 0.27560 0.28047 0.28366 0.28773 0.28971 0.29273 0.29660 0.30499 0.31402 0.31737 0.31824 0.32427 0.32468 0.33025 0.34309 0.34545 0.34877 0.35163 0.35675 0.36650 0.37977 0.38350 0.38989 0.39891 0.41685 0.41846 0.41989 0.44264 0.44706 0.47070 0.47581 0.48775 0.48816 0.49573 0.50935 0.52624 0.53001 0.53770 0.54280 0.54574 0.54789 0.55342 0.56781 0.57399 0.58104 0.58876 0.59259 0.60125 0.60303 0.60814 0.60826 0.61291 0.61750 0.62364 0.63473 0.63592 0.63877 0.65407 0.66417 0.66565 0.68594 0.68670 0.69265 0.69290 0.69767 0.70073 0.70869 0.71072 0.71249 0.72892 0.73171 0.73298 0.74127 0.74720 0.75880 0.76656 0.77180 0.79211 0.81436 0.81936 0.82762 0.83022 0.84170 0.84400 0.85007 0.86104 0.86653 0.87571 0.88369 0.89907 0.90092 0.91884 0.92721 0.92866 0.94585 0.96231 0.96936 0.97266 0.97939 0.99038 0.99464 1.00517 1.01556 1.01715 1.03597 1.04263 1.06572 1.07108 1.08641 1.09351 1.11028 1.11264 1.11944 1.12917 1.13705 1.15662 1.16250 1.16770 1.19510 1.21928 1.22489 1.23652 1.25049 1.25724 1.32574 1.33506 1.37129 1.37316 1.38909 1.38928 1.40038 1.42047 1.43377 1.45076 1.47582 1.50426 1.51208 1.52275 1.53020 1.53074 1.53662 1.54365 1.55613 1.56226 1.56389 1.57023 1.57640 1.58427 1.58442 1.60047 1.61513 1.61596 1.62833 1.64147 1.65885 1.66687 1.67138 1.67150 1.70706 1.71039 1.72218 1.73702 1.74544 1.75021 1.75346 1.77305 1.78375 1.78437 1.79938 1.81247 1.82263 1.83417 1.83428 1.83514 1.87055 1.90119 1.90487 1.92072 1.92526 1.93651 1.93985 1.95539 1.95804 1.96145 1.97723 1.97890 1.99456 2.01450 2.02177 2.03933 2.04889 2.06522 2.07208 2.08436 2.09091 2.10831 2.15257 2.16115 2.16378 2.17683 2.20118 2.21587 2.23594 2.24476 2.25997 2.26593 2.27935 2.31112 2.32746 2.34584 2.34978 2.36719 2.39981 2.40750 2.41756 2.42637 2.44438 2.44730 2.46984 2.47009 2.49301 2.50860 2.52782 2.54086 2.57389 2.58993 2.59268 2.61510 2.61742 2.62973 2.64286 2.66776 2.67339 2.67615 2.68647 2.70310 2.72661 2.73256 2.73460 2.73972 2.74154 2.75994 2.76364 2.76843 2.78176 2.78468 2.80208 2.81508 2.81786 2.83628 2.83707 2.85094 2.86300 2.87117 2.88350 2.90884 2.91337 2.92762 2.93133 2.94918 2.96066 2.96695 2.98976 3.00812 3.02218 3.05003 3.05183 3.08648 3.10130 3.12671 3.20348 3.22325 3.27301 3.29816 3.35350 3.38016 3.41795 3.43510 3.49343 3.52468 3.52963 3.53212 3.55445 3.57857 3.62849 3.65764 3.72538 3.74735 3.78902 3.82350 3.86289 3.89570 3.90556 3.94460 3.95520 3.97483 3.98577 4.01884 4.06213 4.16155 4.19687 4.22191 4.31319 4.38220 4.43412 4.55080 4.55866 4.79476 4.86064 4.95621 5.34367 5.34759 23.64508 23.76241 23.86041 23.89814 23.90639 23.94034 23.96375 23.96811 24.00470 24.05691 24.07198 24.11028 24.12207 24.20386 35.61264 35.71456 35.74133 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026800 -0.121500 -0.177054 -0.495313 -0.293509 -0.293659 0.842251 -0.972997 0.689269 -0.194775 -0.476918 -0.424036 -0.216774 0.797750 -0.413590 -0.647874 0.063461 0.140974 0.167864 0.149690 0.149701 0.167874 0.114060 0.164593 0.141064 0.164671 0.302906 0.099894 0.180667 0.122851 0.121234 0.120422 -0.00000 -2.1492 0.2126 0.0013 2.1597 -89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062 5.8437 4.4024 -10.2460 -3.2133 0.0005 -0.0062 -37.9406 12.3679 0.0059 4.6826 -1.1584 0.0198 -15.1909 -0.3011 0.0093 -0.0378 -5157.7708 -1600.5727 -193.0056 18.2942 0.1723 -60.9740 -0.0046 -0.0232 0.0175 -1153.4647 -1052.7411 -313.6241 -0.1400 0.0390 21.7143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Wavefunction cyprodinil CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-706.9857885 RMSD=6.674e-09 Dipole=-0.8102662,-0.2558526,-0.0009051 Quadrupole=5.9072714,1.7099086,-7.61718,-1.2612764,-0.016585,0.0682022 PG=C01 [X(C14H15N3)] 0 -1.1004985392 -1.1906793044 -0.0080398839 0 -0.6655251782 1.164063938 0.0106845208 0 1.0489321579 -0.4463375985 -0.0037655183 0 -3.3299490162 -2.1163497022 -0.0133114615 0 -2.9418480178 -3.3773685326 -0.7697884722 0 -2.9417001588 -3.3878817016 0.7254934982 0 -2.4116389158 -0.9536176271 -0.0048981113 0 -2.9108693907 0.3575434033 0.0062236348 0 -1.9875010657 1.3965835369 0.0137994198 0 -0.2859748328 -0.1168353691 -0.0000352681 0 -2.4055191216 2.8404212922 0.0259760126 0 2.2183121751 0.3288323024 0.0019428361 0 3.4382871321 -0.3706087384 -0.0025720941 0 2.2415567967 1.7311787884 0.01141627 0 4.648158619 0.3109101742 0.0021751292 0 3.4647383251 2.3995078516 0.0161343448 0 4.6724395095 1.7059429121 0.0116094184 0 -4.3823666628 -1.8572684349 -0.0113337543 0 -1.9812463742 -3.3526899586 -1.2690987878 0 -3.7316719829 -3.8988026562 -1.2971965362 0 -3.7313845702 -3.9166492787 1.2457566489 0 -1.9809882507 -3.3701229207 1.2248949303 0 -3.9757746397 0.550112525 0.0087618868 0 -1.997617441 3.3525033616 -0.849770821 0 -3.4910927628 2.9498266941 0.0271983244 0 -1.9971579197 3.3377745328 0.9099665058 0 1.1842025221 -1.446718775 -0.0117621656 0 3.4328460996 -1.4566025536 -0.0098409969 0 1.3101614882 2.2741583748 0.01505782 0 5.5750240759 -0.251831097 -0.0014746871 0 3.465146941 3.4841598566 0.0234703751 0 5.6155701376 2.2394158988 0.015353456 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1164,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/gas/CONF4/opt-b3l #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 cyprodinil CONF4 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 481 A 464 A 464 732 481 60 60 1100.2302904655 32 32 32 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 -0.0247652278 0.000000 2.394654 0.000000 2.274668 2.352226 0.000000 2.413989 4.226209 4.686537 0.000000 2.958452 5.139591 5.010395 1.520871 0.000000 2.959019 5.139274 5.010953 1.520975 1.495319 0.000000 1.332403 2.744764 3.497554 1.481658 2.596295 2.596166 0.000000 2.382150 2.385805 4.040588 2.509214 3.814803 3.813989 1.403032 0.000000 2.735174 1.342272 3.551984 3.760798 4.931065 4.930326 2.388240 1.390061 0.000000 1.347833 1.335993 1.374977 3.641979 4.275191 4.275396 2.284442 2.667423 2.277239 0.000000 4.237217 2.416193 4.768323 5.042390 6.291407 6.290356 3.794169 2.533861 1.503182 3.638477 0.000000 3.650140 3.002367 1.402986 6.063196 6.399902 6.400251 4.804287 5.129264 4.339251 2.543635 5.261984 0.000000 4.612279 4.381401 2.390555 6.989760 7.094741 7.094946 5.878906 6.390780 5.706349 3.732899 6.667953 1.406264 0.000000 4.439253 2.961882 2.482773 6.770950 7.319510 7.319893 5.372209 5.332391 4.242274 3.131087 4.777651 1.402571 2.418650 0.000000 5.941543 5.381745 3.678028 8.339187 8.473932 8.474090 7.172156 7.559173 6.723898 4.952640 7.493555 2.429913 1.388625 2.794455 0.000000 5.807875 4.311082 3.733008 8.158530 8.662236 8.662536 6.765774 6.694631 5.543715 4.516646 5.886801 2.416915 2.770306 1.393865 2.400608 0.000000 6.458918 5.365398 4.214541 8.868414 9.188472 9.188678 7.566882 7.702258 6.667122 5.282852 7.168315 2.814119 2.415657 2.431014 1.395276 1.392693 0.000000 3.348882 4.789973 5.611576 1.083840 2.227342 2.227378 2.168039 2.659136 4.040243 4.450805 5.096823 6.953285 7.960707 7.533514 9.287172 8.927371 9.730700 0.000000 2.653352 4.875452 4.385195 2.219130 1.082901 2.214071 2.745722 4.031932 4.919499 3.867198 6.341282 5.727604 6.314130 6.731828 7.680307 8.024858 8.455857 3.095745 0.000000 3.989853 6.061718 6.037106 2.233132 1.083455 2.230778 3.476584 4.526489 5.727299 5.278137 6.994756 7.413702 8.095216 8.311956 9.467397 9.653076 10.186031 2.498942 1.833853 0.000000 3.990549 6.061233 6.037864 2.233267 2.230833 1.083453 3.476409 4.525308 5.726193 5.278393 6.993124 7.414181 8.095488 8.312496 9.467603 9.653497 10.186310 2.499020 3.115370 2.543016 0.000000 2.654311 4.874792 4.386177 2.219188 2.214061 1.082906 2.745423 4.030550 4.918159 3.867480 6.339439 5.728176 6.314452 6.732436 7.680536 8.025315 8.456158 3.095740 2.494055 3.115340 1.833852 0.000000 3.361228 3.366703 5.122572 2.743647 4.135245 4.134104 2.169772 1.082180 2.160965 3.749603 2.776961 6.198042 7.471022 6.328518 8.627253 7.666913 8.725111 2.441558 4.565407 4.643055 4.641319 4.563595 0.000000 4.706787 2.702614 4.942508 5.690617 6.796260 6.986096 4.407709 3.246004 2.138102 3.960818 1.093410 5.257572 6.642919 4.619625 7.358223 5.612069 6.924074 5.790659 6.718312 7.469175 7.761299 7.035497 3.536040 0.000000 4.781210 3.342612 5.669807 5.068900 6.400801 6.399687 4.050078 2.656507 2.161835 4.435982 1.091073 6.282321 7.683911 5.860770 8.556396 6.977575 8.257769 4.889173 6.609216 6.979658 6.977902 6.607318 2.448241 1.778115 0.000000 4.706764 2.703141 4.942982 5.690013 6.986212 6.794162 4.407360 3.245520 2.138091 3.961134 1.093416 5.258177 6.642958 4.621174 7.358412 5.613519 6.924843 5.790206 7.036398 7.761969 7.466389 6.715306 3.535273 1.759799 1.778096 0.000000 2.299006 3.199716 1.009517 4.563548 4.618041 4.618954 3.629500 4.474964 4.259663 1.982460 5.591699 2.054788 2.497798 3.349264 3.884385 4.471586 4.701874 5.581688 3.903036 5.641886 5.643129 3.904771 5.532913 5.818829 6.417906 5.819108 0.000000 4.541138 4.864665 2.589154 6.794901 6.701014 6.701149 5.866091 6.598038 6.125471 3.952809 7.249290 2.159400 1.086032 3.403171 2.145048 3.856330 3.396873 7.825477 5.873098 7.678017 7.678187 5.873307 7.675605 7.302254 8.207248 7.301852 2.248666 0.000000 4.221009 2.266201 2.733074 6.388113 7.115850 7.116301 4.926534 4.635795 3.412436 2.874844 3.758598 2.146905 3.394705 1.078117 3.872562 2.158220 3.409955 7.033794 6.644084 8.077595 8.078237 6.644794 5.559991 3.584991 4.848579 3.587548 3.723105 4.292434 0.000000 6.741223 6.399169 4.530270 9.098083 9.104746 9.104828 8.017437 8.507748 7.740109 5.862554 8.558729 3.406567 2.140036 3.878724 1.084330 3.388689 2.155855 10.085988 8.265556 10.079379 10.079470 8.265655 9.584413 8.429456 9.614880 8.429350 4.550514 2.457737 4.956808 0.000000 6.534542 4.737664 4.613854 8.805702 9.421222 9.421543 7.364189 7.101381 5.838616 5.199869 5.905855 3.392809 3.854950 2.137817 3.386663 1.084677 2.149361 9.492920 8.836088 10.394542 10.395000 8.836572 7.998510 5.533686 6.976733 5.535709 5.433002 4.940980 2.471464 4.290668 0.000000 7.541331 6.372485 5.297907 9.949665 10.266164 10.266336 8.638979 8.731649 7.649644 6.354557 8.043581 3.897675 3.398987 3.412079 2.157590 2.156782 1.083560 10.804734 9.520141 11.259283 11.259511 9.520379 9.738978 7.742611 9.134338 7.743407 5.764143 4.292490 4.305549 2.491634 2.484708 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4575,-.6696,-.001;-.1309,1.324,0;.8114,-.8312,-.0009;-3.8714,-.6433,-.0006;-4.0126,-1.9607,-.7472;-4.013,-1.9596,.7481;-2.5696,.0643,-.0005;-2.5125,1.4662,.0002;-1.2547,2.058,.0005;-.2861,-.003,-.0006;-1.0708,3.5499,.0013;2.1915,-.5788,-.0004;3.0378,-1.7019,.0013;2.7648,.7013,-.0016;4.4182,-1.5515,.0016;4.1523,.8344,-.0012;4.9896,-.2785,.0004;-4.7369,.0091,-.0014;-3.121,-2.3197,-1.246;-4.9452,-2.1331,-1.2711;-4.9458,-2.1311,1.2719;-3.1217,-2.3177,1.248;-3.4157,2.0623,.0006;-.4964,3.8537,-.8781;-2.0257,4.0777,.001;-.4975,3.8529,.8817;.5421,-1.8041,-.0012;2.6054,-2.6981,.0023;2.1222,1.567,-.0028;5.0488,-2.4336,.0029;4.5795,1.8313,-.0022;6.0665,-.1592,.0007; 0.8973538 0.2503254 0.1990201 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= 464 RedAO= T EigKep= 1.36D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 8.17D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.985788508614 -706.985788509 1 7.038164305371e+02 -3.842704276969e+03 1.331696532686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8932 318.46 0.0241 0.000 60 61 0.70097 -706.842714531 2 Singlet-A 4.5374 273.25 0.0036 0.000 58 61 0.70266 3 Singlet-A 4.5748 271.02 0.6367 0.000 60 62 0.68974 4 Singlet-A 4.6826 264.78 0.0518 0.000 59 62 -0.23483 59 67 -0.10573 60 62 0.10705 60 63 0.64494 5 Singlet-A 4.9775 249.09 0.0003 0.000 60 64 0.59569 60 65 0.36475 6 Singlet-A 5.1184 242.23 0.0000 0.000 58 62 0.68730 58 67 -0.13814 7 Singlet-A 5.2295 237.08 0.0754 0.000 59 61 0.69708 8 Singlet-A 5.2369 236.75 0.0007 0.000 60 64 -0.35528 60 65 0.58284 60 66 -0.14883 9 Singlet-A 5.4102 229.17 0.1699 0.000 56 62 -0.16838 57 61 0.65587 57 62 -0.10397 10 Singlet-A 5.4318 228.26 0.0003 0.000 60 65 0.11914 60 66 0.57167 60 68 0.36735 60 69 0.11515 PT6626.900S 2023-01-11T12:50:37.000 -14.35025 -14.30937 -14.30573 -10.28019 -10.23277 -10.23133 -10.22241 -10.19205 -10.18126 -10.18097 -10.17504 -10.17465 -10.17417 -10.17404 -10.17152 -10.16627 -10.16350 -1.01211 -0.94050 -0.90419 -0.86450 -0.84788 -0.79698 -0.74726 -0.74667 -0.72912 -0.66884 -0.65457 -0.61873 -0.60866 -0.59989 -0.57966 -0.54036 -0.53774 -0.50979 -0.50167 -0.48057 -0.47996 -0.45985 -0.45824 -0.44144 -0.43442 -0.42326 -0.42093 -0.40393 -0.40106 -0.39079 -0.38170 -0.37399 -0.36581 -0.34993 -0.34660 -0.32157 -0.31644 -0.31018 -0.28757 -0.26433 -0.25651 -0.25400 -0.20972 -0.04273 -0.02584 -0.01110 -0.00205 0.00476 0.00990 0.01715 0.01723 0.02449 0.02475 0.03447 0.03961 0.04369 0.04726 0.05349 0.05970 0.06315 0.06743 0.06979 0.07623 0.08082 0.08151 0.08836 0.08930 0.09603 0.09816 0.10069 0.10611 0.11312 0.11331 0.11677 0.12823 0.13460 0.13539 0.13970 0.14360 0.14689 0.14758 0.15147 0.15483 0.15627 0.15880 0.16313 0.16595 0.17140 0.17851 0.18098 0.18484 0.18647 0.19035 0.19957 0.19981 0.20133 0.20322 0.20952 0.21231 0.21239 0.21620 0.21921 0.22180 0.22581 0.22612 0.22940 0.23498 0.24217 0.24329 0.24553 0.25112 0.25259 0.25324 0.25764 0.26587 0.27029 0.27118 0.27560 0.28047 0.28366 0.28773 0.28971 0.29273 0.29660 0.30499 0.31402 0.31737 0.31824 0.32427 0.32468 0.33025 0.34309 0.34545 0.34877 0.35163 0.35675 0.36650 0.37977 0.38350 0.38989 0.39891 0.41685 0.41846 0.41989 0.44264 0.44706 0.47070 0.47581 0.48775 0.48816 0.49573 0.50935 0.52624 0.53001 0.53770 0.54280 0.54574 0.54789 0.55342 0.56781 0.57399 0.58104 0.58876 0.59259 0.60125 0.60303 0.60814 0.60826 0.61291 0.61750 0.62364 0.63473 0.63592 0.63877 0.65407 0.66417 0.66565 0.68594 0.68670 0.69265 0.69290 0.69767 0.70073 0.70869 0.71072 0.71249 0.72892 0.73171 0.73298 0.74127 0.74720 0.75880 0.76656 0.77180 0.79211 0.81436 0.81936 0.82762 0.83022 0.84170 0.84400 0.85007 0.86104 0.86653 0.87571 0.88369 0.89907 0.90092 0.91884 0.92721 0.92866 0.94585 0.96231 0.96936 0.97266 0.97939 0.99038 0.99464 1.00517 1.01556 1.01715 1.03597 1.04263 1.06572 1.07108 1.08641 1.09351 1.11028 1.11264 1.11944 1.12917 1.13705 1.15662 1.16250 1.16770 1.19510 1.21928 1.22489 1.23652 1.25049 1.25724 1.32574 1.33506 1.37129 1.37316 1.38909 1.38928 1.40038 1.42047 1.43377 1.45076 1.47582 1.50426 1.51208 1.52275 1.53020 1.53074 1.53662 1.54365 1.55613 1.56226 1.56389 1.57023 1.57640 1.58427 1.58442 1.60047 1.61513 1.61596 1.62833 1.64147 1.65885 1.66687 1.67138 1.67150 1.70706 1.71039 1.72218 1.73702 1.74544 1.75021 1.75346 1.77305 1.78375 1.78437 1.79938 1.81247 1.82263 1.83417 1.83428 1.83514 1.87055 1.90119 1.90487 1.92072 1.92526 1.93651 1.93985 1.95539 1.95804 1.96145 1.97723 1.97890 1.99456 2.01450 2.02177 2.03933 2.04889 2.06522 2.07208 2.08436 2.09091 2.10831 2.15257 2.16115 2.16378 2.17683 2.20118 2.21587 2.23594 2.24476 2.25997 2.26593 2.27935 2.31112 2.32746 2.34584 2.34978 2.36719 2.39981 2.40750 2.41756 2.42637 2.44438 2.44730 2.46984 2.47009 2.49301 2.50860 2.52782 2.54086 2.57389 2.58993 2.59268 2.61510 2.61742 2.62973 2.64286 2.66776 2.67339 2.67615 2.68647 2.70310 2.72661 2.73256 2.73460 2.73972 2.74154 2.75994 2.76364 2.76843 2.78176 2.78468 2.80208 2.81508 2.81786 2.83628 2.83707 2.85094 2.86300 2.87117 2.88350 2.90884 2.91337 2.92762 2.93133 2.94918 2.96066 2.96695 2.98976 3.00812 3.02218 3.05003 3.05183 3.08648 3.10130 3.12671 3.20348 3.22325 3.27301 3.29816 3.35350 3.38016 3.41795 3.43510 3.49343 3.52468 3.52963 3.53212 3.55445 3.57857 3.62849 3.65764 3.72538 3.74735 3.78902 3.82350 3.86289 3.89570 3.90556 3.94460 3.95520 3.97483 3.98577 4.01884 4.06213 4.16155 4.19687 4.22191 4.31319 4.38220 4.43412 4.55080 4.55866 4.79476 4.86064 4.95621 5.34367 5.34759 23.64508 23.76241 23.86041 23.89814 23.90639 23.94034 23.96375 23.96811 24.00470 24.05691 24.07198 24.11028 24.12207 24.20386 35.61264 35.71456 35.74133 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026800 -0.121500 -0.177054 -0.495313 -0.293509 -0.293659 0.842251 -0.972997 0.689269 -0.194775 -0.476918 -0.424036 -0.216774 0.797750 -0.413590 -0.647874 0.063461 0.140974 0.167864 0.149690 0.149701 0.167874 0.114060 0.164593 0.141064 0.164671 0.302906 0.099894 0.180667 0.122851 0.121234 0.120422 -0.00000 -2.1492 0.2126 0.0013 2.1597 -89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062 5.8437 4.4024 -10.2460 -3.2133 0.0005 -0.0062 -37.9406 12.3679 0.0059 4.6826 -1.1584 0.0198 -15.1909 -0.3011 0.0093 -0.0378 -5157.7708 -1600.5727 -193.0056 18.2942 0.1723 -60.9740 -0.0046 -0.0232 0.0175 -1153.4647 -1052.7411 -313.6241 -0.1400 0.0390 21.7143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Electronic spectrum cyprodinil CONF4gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-706.9857885 RMSD=6.594e-09 PG=C01 [X(C14H15N3)] 0 -1.1004985392 -1.1906793044 -0.0080398839 0 -0.6655251782 1.164063938 0.0106845208 0 1.0489321579 -0.4463375985 -0.0037655183 0 -3.3299490162 -2.1163497022 -0.0133114615 0 -2.9418480178 -3.3773685326 -0.7697884722 0 -2.9417001588 -3.3878817016 0.7254934982 0 -2.4116389158 -0.9536176271 -0.0048981113 0 -2.9108693907 0.3575434033 0.0062236348 0 -1.9875010657 1.3965835369 0.0137994198 0 -0.2859748328 -0.1168353691 -0.0000352681 0 -2.4055191216 2.8404212922 0.0259760126 0 2.2183121751 0.3288323024 0.0019428361 0 3.4382871321 -0.3706087384 -0.0025720941 0 2.2415567967 1.7311787884 0.01141627 0 4.648158619 0.3109101742 0.0021751292 0 3.4647383251 2.3995078516 0.0161343448 0 4.6724395095 1.7059429121 0.0116094184 0 -4.3823666628 -1.8572684349 -0.0113337543 0 -1.9812463742 -3.3526899586 -1.2690987878 0 -3.7316719829 -3.8988026562 -1.2971965362 0 -3.7313845702 -3.9166492787 1.2457566489 0 -1.9809882507 -3.3701229207 1.2248949303 0 -3.9757746397 0.550112525 0.0087618868 0 -1.997617441 3.3525033616 -0.849770821 0 -3.4910927628 2.9498266941 0.0271983244 0 -1.9971579197 3.3377745328 0.9099665058 0 1.1842025221 -1.446718775 -0.0117621656 0 3.4328460996 -1.4566025536 -0.0098409969 0 1.3101614882 2.2741583748 0.01505782 0 5.5750240759 -0.251831097 -0.0014746871 0 3.465146941 3.4841598566 0.0234703751 0 5.6155701376 2.2394158988 0.015353456 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1005,-1.1907,-.008;-.6655,1.1641,.0107;1.0489,-.4463,-.0038;-3.3299,-2.1164,-.0133;-2.9418,-3.3774,-.7698;-2.9417,-3.3879,.7255;-2.4116,-.9536,-.0049;-2.9109,.3575,.0062;-1.9875,1.3966,.0138;-.286,-.1168,0;-2.4055,2.8404,.026;2.2183,.3288,.0019;3.4383,-.3706,-.0026;2.2416,1.7312,.0114;4.6482,.3109,.0022;3.4647,2.3995,.0161;4.6724,1.7059,.0116;-4.3824,-1.8573,-.0113;-1.9812,-3.3527,-1.2691;-3.7317,-3.8988,-1.2972;-3.7314,-3.9166,1.2458;-1.981,-3.3701,1.2249;-3.9758,.5501,.0088;-1.9976,3.3525,-.8498;-3.4911,2.9498,.0272;-1.9972,3.3378,.91;1.1842,-1.4467,-.0118;3.4328,-1.4566,-.0098;1.3102,2.2742,.0151;5.575,-.2518,-.0015;3.4651,3.4842,.0235;5.6156,2.2394,.0154; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/gas/CONF4/opt-b3l #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 cyprodinil CONF4 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 900 A 798 A 798 1151 900 60 60 1100.2302904655 32 32 32 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 -0.0247652278 0.000000 2.394654 0.000000 2.274668 2.352226 0.000000 2.413989 4.226209 4.686537 0.000000 2.958452 5.139591 5.010395 1.520871 0.000000 2.959019 5.139274 5.010953 1.520975 1.495319 0.000000 1.332403 2.744764 3.497554 1.481658 2.596295 2.596166 0.000000 2.382150 2.385805 4.040588 2.509214 3.814803 3.813989 1.403032 0.000000 2.735174 1.342272 3.551984 3.760798 4.931065 4.930326 2.388240 1.390061 0.000000 1.347833 1.335993 1.374977 3.641979 4.275191 4.275396 2.284442 2.667423 2.277239 0.000000 4.237217 2.416193 4.768323 5.042390 6.291407 6.290356 3.794169 2.533861 1.503182 3.638477 0.000000 3.650140 3.002367 1.402986 6.063196 6.399902 6.400251 4.804287 5.129264 4.339251 2.543635 5.261984 0.000000 4.612279 4.381401 2.390555 6.989760 7.094741 7.094946 5.878906 6.390780 5.706349 3.732899 6.667953 1.406264 0.000000 4.439253 2.961882 2.482773 6.770950 7.319510 7.319893 5.372209 5.332391 4.242274 3.131087 4.777651 1.402571 2.418650 0.000000 5.941543 5.381745 3.678028 8.339187 8.473932 8.474090 7.172156 7.559173 6.723898 4.952640 7.493555 2.429913 1.388625 2.794455 0.000000 5.807875 4.311082 3.733008 8.158530 8.662236 8.662536 6.765774 6.694631 5.543715 4.516646 5.886801 2.416915 2.770306 1.393865 2.400608 0.000000 6.458918 5.365398 4.214541 8.868414 9.188472 9.188678 7.566882 7.702258 6.667122 5.282852 7.168315 2.814119 2.415657 2.431014 1.395276 1.392693 0.000000 3.348882 4.789973 5.611576 1.083840 2.227342 2.227378 2.168039 2.659136 4.040243 4.450805 5.096823 6.953285 7.960707 7.533514 9.287172 8.927371 9.730700 0.000000 2.653352 4.875452 4.385195 2.219130 1.082901 2.214071 2.745722 4.031932 4.919499 3.867198 6.341282 5.727604 6.314130 6.731828 7.680307 8.024858 8.455857 3.095745 0.000000 3.989853 6.061718 6.037106 2.233132 1.083455 2.230778 3.476584 4.526489 5.727299 5.278137 6.994756 7.413702 8.095216 8.311956 9.467397 9.653076 10.186031 2.498942 1.833853 0.000000 3.990549 6.061233 6.037864 2.233267 2.230833 1.083453 3.476409 4.525308 5.726193 5.278393 6.993124 7.414181 8.095488 8.312496 9.467603 9.653497 10.186310 2.499020 3.115370 2.543016 0.000000 2.654311 4.874792 4.386177 2.219188 2.214061 1.082906 2.745423 4.030550 4.918159 3.867480 6.339439 5.728176 6.314452 6.732436 7.680536 8.025315 8.456158 3.095740 2.494055 3.115340 1.833852 0.000000 3.361228 3.366703 5.122572 2.743647 4.135245 4.134104 2.169772 1.082180 2.160965 3.749603 2.776961 6.198042 7.471022 6.328518 8.627253 7.666913 8.725111 2.441558 4.565407 4.643055 4.641319 4.563595 0.000000 4.706787 2.702614 4.942508 5.690617 6.796260 6.986096 4.407709 3.246004 2.138102 3.960818 1.093410 5.257572 6.642919 4.619625 7.358223 5.612069 6.924074 5.790659 6.718312 7.469175 7.761299 7.035497 3.536040 0.000000 4.781210 3.342612 5.669807 5.068900 6.400801 6.399687 4.050078 2.656507 2.161835 4.435982 1.091073 6.282321 7.683911 5.860770 8.556396 6.977575 8.257769 4.889173 6.609216 6.979658 6.977902 6.607318 2.448241 1.778115 0.000000 4.706764 2.703141 4.942982 5.690013 6.986212 6.794162 4.407360 3.245520 2.138091 3.961134 1.093416 5.258177 6.642958 4.621174 7.358412 5.613519 6.924843 5.790206 7.036398 7.761969 7.466389 6.715306 3.535273 1.759799 1.778096 0.000000 2.299006 3.199716 1.009517 4.563548 4.618041 4.618954 3.629500 4.474964 4.259663 1.982460 5.591699 2.054788 2.497798 3.349264 3.884385 4.471586 4.701874 5.581688 3.903036 5.641886 5.643129 3.904771 5.532913 5.818829 6.417906 5.819108 0.000000 4.541138 4.864665 2.589154 6.794901 6.701014 6.701149 5.866091 6.598038 6.125471 3.952809 7.249290 2.159400 1.086032 3.403171 2.145048 3.856330 3.396873 7.825477 5.873098 7.678017 7.678187 5.873307 7.675605 7.302254 8.207248 7.301852 2.248666 0.000000 4.221009 2.266201 2.733074 6.388113 7.115850 7.116301 4.926534 4.635795 3.412436 2.874844 3.758598 2.146905 3.394705 1.078117 3.872562 2.158220 3.409955 7.033794 6.644084 8.077595 8.078237 6.644794 5.559991 3.584991 4.848579 3.587548 3.723105 4.292434 0.000000 6.741223 6.399169 4.530270 9.098083 9.104746 9.104828 8.017437 8.507748 7.740109 5.862554 8.558729 3.406567 2.140036 3.878724 1.084330 3.388689 2.155855 10.085988 8.265556 10.079379 10.079470 8.265655 9.584413 8.429456 9.614880 8.429350 4.550514 2.457737 4.956808 0.000000 6.534542 4.737664 4.613854 8.805702 9.421222 9.421543 7.364189 7.101381 5.838616 5.199869 5.905855 3.392809 3.854950 2.137817 3.386663 1.084677 2.149361 9.492920 8.836088 10.394542 10.395000 8.836572 7.998510 5.533686 6.976733 5.535709 5.433002 4.940980 2.471464 4.290668 0.000000 7.541331 6.372485 5.297907 9.949665 10.266164 10.266336 8.638979 8.731649 7.649644 6.354557 8.043581 3.897675 3.398987 3.412079 2.157590 2.156782 1.083560 10.804734 9.520141 11.259283 11.259511 9.520379 9.738978 7.742611 9.134338 7.743407 5.764143 4.292490 4.305549 2.491634 2.484708 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4575,-.6696,-.001;-.1309,1.324,0;.8114,-.8312,-.0009;-3.8714,-.6433,-.0006;-4.0126,-1.9607,-.7472;-4.013,-1.9596,.7481;-2.5696,.0643,-.0005;-2.5125,1.4662,.0002;-1.2547,2.058,.0005;-.2861,-.003,-.0006;-1.0708,3.5499,.0013;2.1915,-.5788,-.0004;3.0378,-1.7019,.0013;2.7648,.7013,-.0016;4.4182,-1.5515,.0016;4.1523,.8344,-.0012;4.9896,-.2785,.0004;-4.7369,.0091,-.0014;-3.121,-2.3197,-1.246;-4.9452,-2.1331,-1.2711;-4.9458,-2.1311,1.2719;-3.1217,-2.3177,1.248;-3.4157,2.0623,.0006;-.4964,3.8537,-.8781;-2.0257,4.0777,.001;-.4975,3.8529,.8817;.5421,-1.8041,-.0012;2.6054,-2.6981,.0023;2.1222,1.567,-.0028;5.0488,-2.4336,.0029;4.5795,1.8313,-.0022;6.0665,-.1592,.0007; 0.8973538 0.2503254 0.1990201 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= 798 RedAO= T EigKep= 1.14D-06 NBF= 798 NBsUse= 796 1.00D-06 EigRej= 8.04D-07 NBFU= 796 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= 889 889 889 889 889 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.990312213873 -707.035983040039 -0.045670826166 -707.036013926752 -0.000030886713 -707.036156166914 -0.000142240162 -707.036162119900 -0.000005952987 -707.036163763616 -0.000001643715 -707.036163927414 -0.000000163798 -707.036163941950 -0.000000014536 -707.036163942506 -0.000000000556 -707.036163942658 -0.000000000152 -707.036163943 10 7.036022928211e+02 -3.842737444057e+03 1.331893462056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322985280 LenY= 11322174380 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. PT5399S 2023-01-11T13:01:53.000 -14.34906 -14.30784 -14.30414 -10.27755 -10.23077 -10.22928 -10.22103 -10.19063 -10.18026 -10.17999 -10.17352 -10.17294 -10.17293 -10.17253 -10.17055 -10.16517 -10.16257 -1.00899 -0.93812 -0.90145 -0.86267 -0.84631 -0.79478 -0.74605 -0.74513 -0.72750 -0.66699 -0.65263 -0.61732 -0.60836 -0.59823 -0.57814 -0.53864 -0.53626 -0.50807 -0.50034 -0.47909 -0.47863 -0.45847 -0.45771 -0.44000 -0.43326 -0.42290 -0.41988 -0.40233 -0.40020 -0.39085 -0.38053 -0.37379 -0.36468 -0.34984 -0.34555 -0.32139 -0.31613 -0.30955 -0.28722 -0.26395 -0.25576 -0.25429 -0.20981 -0.04259 -0.02584 -0.01210 -0.00331 0.00367 0.00879 0.01581 0.01669 0.02348 0.02388 0.03295 0.03834 0.04185 0.04578 0.05262 0.05777 0.06158 0.06700 0.06829 0.07421 0.07966 0.08046 0.08673 0.08780 0.09427 0.09676 0.09950 0.10406 0.11117 0.11190 0.11551 0.12644 0.13221 0.13265 0.13708 0.14125 0.14280 0.14431 0.14931 0.15055 0.15517 0.15660 0.16117 0.16154 0.16724 0.17448 0.17825 0.17914 0.18337 0.18582 0.19301 0.19412 0.19646 0.19752 0.20492 0.20525 0.20746 0.21042 0.21506 0.21643 0.22012 0.22045 0.22280 0.22868 0.23011 0.23711 0.23945 0.24401 0.24454 0.24751 0.25186 0.25751 0.25954 0.26447 0.26908 0.27140 0.27492 0.27503 0.27630 0.28356 0.29168 0.29517 0.30051 0.30287 0.30348 0.30554 0.31735 0.32286 0.32365 0.32688 0.33207 0.33542 0.33873 0.34230 0.34404 0.34970 0.35820 0.35866 0.36165 0.36978 0.37266 0.38207 0.38824 0.39484 0.40273 0.40947 0.41239 0.42371 0.42788 0.43050 0.43554 0.44055 0.44602 0.45378 0.45813 0.46381 0.46580 0.46661 0.47514 0.48384 0.49064 0.49276 0.49980 0.50125 0.50574 0.51262 0.51641 0.52402 0.52544 0.53780 0.53881 0.54089 0.54487 0.55095 0.55201 0.55839 0.56222 0.56888 0.57220 0.57258 0.58322 0.58423 0.58945 0.59641 0.59984 0.60038 0.60469 0.60925 0.61353 0.61415 0.61797 0.62104 0.62326 0.63115 0.63232 0.63718 0.64480 0.64735 0.64970 0.65646 0.65903 0.66652 0.66706 0.66807 0.67337 0.68064 0.68345 0.68448 0.69004 0.69448 0.70259 0.70379 0.70839 0.70946 0.71790 0.72343 0.72771 0.73488 0.73583 0.74358 0.75162 0.75624 0.75807 0.76323 0.77354 0.78519 0.79209 0.79593 0.79903 0.80360 0.80404 0.82027 0.82070 0.84556 0.84786 0.84894 0.85731 0.87405 0.87990 0.89132 0.89353 0.89765 0.90524 0.91196 0.91659 0.92396 0.93639 0.94511 0.95718 0.95895 0.97354 0.97752 0.98396 0.98751 0.99138 1.00800 1.00912 1.02546 1.03012 1.03130 1.04224 1.04694 1.06140 1.06725 1.07487 1.07758 1.08316 1.10155 1.10334 1.10342 1.10858 1.11280 1.12473 1.12840 1.13261 1.14682 1.15312 1.15399 1.15779 1.16342 1.17450 1.17698 1.18293 1.18744 1.19553 1.19627 1.20124 1.20429 1.21074 1.22356 1.22710 1.23112 1.24112 1.24844 1.25637 1.25894 1.26033 1.26403 1.26902 1.27430 1.27974 1.28965 1.29237 1.29594 1.29674 1.29914 1.30869 1.31926 1.32291 1.32644 1.33154 1.33408 1.34536 1.35449 1.36300 1.37279 1.37718 1.38733 1.38933 1.39694 1.40258 1.40992 1.41182 1.41856 1.41916 1.42857 1.43900 1.44261 1.44421 1.45189 1.46480 1.47286 1.47933 1.48039 1.49701 1.49954 1.50657 1.51196 1.51727 1.51739 1.52262 1.52809 1.53242 1.54510 1.56142 1.56943 1.57189 1.57823 1.60186 1.60854 1.62016 1.62419 1.62831 1.64745 1.64799 1.67540 1.68912 1.69393 1.70230 1.70247 1.72680 1.73750 1.73874 1.76216 1.76795 1.79223 1.79699 1.81285 1.82538 1.84099 1.84324 1.85039 1.86651 1.88456 1.89706 1.91159 1.92414 1.92635 1.93709 1.94079 1.95580 1.96237 1.98052 1.98871 1.99275 2.00904 2.02137 2.02605 2.02844 2.03563 2.03923 2.04059 2.07665 2.08445 2.09648 2.10839 2.11177 2.14304 2.15481 2.16014 2.16698 2.18673 2.19762 2.20663 2.21240 2.22500 2.24094 2.26052 2.26923 2.28718 2.29519 2.29609 2.30600 2.36414 2.36819 2.38445 2.39877 2.40960 2.41859 2.43375 2.46006 2.46570 2.48377 2.48684 2.49523 2.53641 2.54158 2.56202 2.58064 2.60354 2.60846 2.62051 2.63276 2.64303 2.66763 2.66888 2.70803 2.72072 2.73260 2.75330 2.76617 2.78013 2.78144 2.79805 2.79839 2.80343 2.81192 2.81417 2.81422 2.82889 2.84209 2.84230 2.85176 2.86793 2.86873 2.88470 2.88941 2.89226 2.89459 2.89630 2.90679 2.90921 2.91428 2.91926 2.92466 2.93251 2.94374 2.95784 2.96020 2.97192 2.98153 3.00047 3.00114 3.00968 3.02466 3.04042 3.04342 3.05132 3.06164 3.06775 3.07127 3.08983 3.09208 3.10453 3.10834 3.14302 3.16654 3.16946 3.17585 3.18941 3.20237 3.21537 3.22206 3.22916 3.24485 3.24718 3.25749 3.26296 3.26999 3.28123 3.29638 3.31824 3.32021 3.32477 3.34801 3.35930 3.36003 3.37442 3.38170 3.39046 3.40155 3.41059 3.41501 3.42071 3.43137 3.44222 3.45444 3.47333 3.47681 3.49575 3.50229 3.50558 3.51118 3.52367 3.52916 3.53507 3.54236 3.58628 3.59550 3.61146 3.61800 3.62791 3.63886 3.65563 3.66469 3.67949 3.68042 3.69962 3.70201 3.71546 3.72238 3.74507 3.76063 3.76773 3.79054 3.79824 3.81029 3.82254 3.83231 3.85112 3.87096 3.88128 3.89530 3.92250 3.93257 3.94750 3.95632 3.95796 3.96907 3.99019 4.01934 4.02464 4.03164 4.05707 4.06089 4.07585 4.08625 4.10894 4.12520 4.15225 4.15713 4.16510 4.16846 4.19140 4.19887 4.20357 4.20495 4.23927 4.25816 4.26553 4.27351 4.28008 4.29638 4.30021 4.30517 4.31690 4.33058 4.33684 4.34055 4.34070 4.36015 4.36743 4.37121 4.38115 4.38419 4.39672 4.41163 4.41909 4.43401 4.45254 4.47112 4.47355 4.48317 4.48499 4.49698 4.49984 4.50349 4.52656 4.53817 4.56001 4.56363 4.56876 4.57882 4.59060 4.59091 4.59186 4.59258 4.61726 4.66896 4.67665 4.68540 4.71570 4.72131 4.72960 4.76086 4.78260 4.80884 4.81610 4.82956 4.85849 4.87081 4.88997 4.91272 4.92684 4.94042 5.00844 5.02866 5.04066 5.09115 5.17457 5.20956 5.21154 5.28313 5.28849 5.29608 5.34940 5.35390 5.36482 5.42527 5.43292 5.54771 5.61543 5.67201 5.68842 5.73920 5.75495 5.76346 5.76792 5.77108 5.84231 5.90663 5.93141 5.95664 5.98974 6.01228 6.02009 6.07490 6.16656 6.21805 6.26965 6.38134 6.67019 6.75957 7.03574 7.08650 7.09217 7.11396 7.13208 7.14628 7.15327 7.16263 7.18140 7.21697 7.23559 7.24826 7.29712 7.31834 7.32721 7.32846 7.33751 7.36187 7.37010 7.38800 7.39819 7.41265 7.41644 7.43209 7.44308 7.45335 7.48204 7.50657 7.51165 7.52375 7.55126 7.57921 7.60933 7.61231 7.63005 7.65683 7.65699 7.71153 7.72141 7.77209 7.84849 7.85755 7.86829 7.89438 7.92063 7.93033 7.94265 7.96431 7.97446 7.99091 8.01226 8.01391 8.05696 8.06146 8.08175 8.17842 8.22249 8.28192 8.30232 8.32420 8.35934 8.38648 8.39847 8.45768 8.48681 8.51099 8.60582 8.66834 8.76026 8.94242 9.38960 10.34031 10.40766 10.44041 10.53834 10.59521 10.63472 10.73369 10.74686 10.83831 11.01055 11.16858 11.27137 11.40346 11.56082 11.72580 24.02065 24.36911 24.41410 24.56597 24.68837 24.71541 24.94759 25.00495 25.19090 25.21193 25.37147 25.42642 25.57064 25.80362 36.16582 36.32476 36.38720 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -1.002151 -1.049602 -0.850518 0.226768 -0.401277 -0.401123 0.209564 -0.355820 0.623468 1.454036 -0.220258 0.341747 -0.553177 0.036010 -0.052545 0.046176 -0.337436 0.117077 0.170215 0.145228 0.145236 0.170194 0.112300 0.161314 0.131301 0.161347 0.249631 0.116166 0.220376 0.128421 0.125238 0.132093 -0.00000 -2.1397 0.1825 0.0013 2.1475 -90.3932 -91.5345 -105.5853 -3.0424 0.0006 -0.0058 5.4444 4.3032 -9.7476 -3.0424 0.0006 -0.0058 -39.3650 11.9334 0.0054 3.8884 -1.2662 0.0191 -14.7712 -0.2679 0.0090 -0.0359 -5184.0507 -1602.8545 -192.0861 19.2119 0.1660 -57.9010 -0.0056 -0.0224 0.0177 -1155.7723 -1048.6924 -313.3094 -0.1344 0.0377 20.8103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-11T00:00:00.000 0 Single Point cyprodinil CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0361639 RMSD=8.841e-09 Dipole=-0.8021667,-0.2652914,-0.0009845 Quadrupole=5.5530775,1.6935737,-7.2466512,-1.2543171,-0.0161073,0.0654878 PG=C01 [X(C14H15N3)] 0 -1.1004985392 -1.1906793044 -0.0080398839 0 -0.6655251782 1.164063938 0.0106845208 0 1.0489321579 -0.4463375985 -0.0037655183 0 -3.3299490162 -2.1163497022 -0.0133114615 0 -2.9418480178 -3.3773685326 -0.7697884722 0 -2.9417001588 -3.3878817016 0.7254934982 0 -2.4116389158 -0.9536176271 -0.0048981113 0 -2.9108693907 0.3575434033 0.0062236348 0 -1.9875010657 1.3965835369 0.0137994198 0 -0.2859748328 -0.1168353691 -0.0000352681 0 -2.4055191216 2.8404212922 0.0259760126 0 2.2183121751 0.3288323024 0.0019428361 0 3.4382871321 -0.3706087384 -0.0025720941 0 2.2415567967 1.7311787884 0.01141627 0 4.648158619 0.3109101742 0.0021751292 0 3.4647383251 2.3995078516 0.0161343448 0 4.6724395095 1.7059429121 0.0116094184 0 -4.3823666628 -1.8572684349 -0.0113337543 0 -1.9812463742 -3.3526899586 -1.2690987878 0 -3.7316719829 -3.8988026562 -1.2971965362 0 -3.7313845702 -3.9166492787 1.2457566489 0 -1.9809882507 -3.3701229207 1.2248949303 0 -3.9757746397 0.550112525 0.0087618868 0 -1.997617441 3.3525033616 -0.849770821 0 -3.4910927628 2.9498266941 0.0271983244 0 -1.9971579197 3.3377745328 0.9099665058 0 1.1842025221 -1.446718775 -0.0117621656 0 3.4328460996 -1.4566025536 -0.0098409969 0 1.3101614882 2.2741583748 0.01505782 0 5.5750240759 -0.251831097 -0.0014746871 0 3.465146941 3.4841598566 0.0234703751 0 5.6155701376 2.2394158988 0.015353456