Gaussian 16 GINC-GASCONES APULGAR Optimization azoxystrobin_Z CONF33 gas EM64L-G16RevC.01 28-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H17N3O5)] C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 386.2524999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1098,1.6451,1.1475;-2.0849,.997,-.9285;1.185,-2.9432,-.4911;2.0048,-2.2858,1.9422;1.1866,-1.3146,-2.0177;.2399,1.4377,2.3331;-1.886,1.1378,1.3498;-2.1627,-2.2819,.4929;3.0311,.221,-.5632;2.8551,1.4847,.0009;2.3792,-.9853,-.0069;3.8361,.1403,-1.6986;3.4649,2.6138,-.521;4.4507,1.2585,-2.2336;4.2693,2.4997,-1.6415;.7852,1.4582,1.1251;1.5235,-1.7457,-.9421;2.5505,-1.269,1.2978;.0461,1.3113,-.039;-1.314,1.1454,.1659;-3.4144,.725,-.7925;-3.851,-.5061,-.3025;-4.3303,1.6621,-1.2312;-5.215,-.7831,-.2543;-5.6856,1.3737,-1.1849;-6.1311,.1554,-.6939;-1.0655,1.2806,2.3783;.3333,-3.7213,-1.3189;2.0425,-2.2098,3.3543;-2.9098,-1.4816,.1368;3.9846,-.824,-2.1652;3.3059,3.5716,-.0431;5.0736,1.1603,-3.1123;4.748,3.3787,-2.0517;3.186,-.614,1.8933;.4768,1.293,-1.0298;-3.9763,2.6101,-1.6124;-5.5457,-1.7385,.1291;-6.3976,2.1105,-1.5313;-7.1886,-.0652,-.6568;-1.5203,1.2666,3.3621;-.605,-3.2096,-1.5257;.8179,-3.9737,-2.2635;.1277,-4.6298,-.7592;1.6289,-3.1414,3.7311;1.439,-1.3767,3.7216;3.065,-2.1005,3.7271; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3604810/Gau-30544.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3604810/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/gas/CON #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 azoxystrobin_Z CONF33 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3769 1.3379 1.3469 1.3638 1.3236 1.4199 1.3218 1.4146 1.2067 1.3256 1.3156 1.3149 1.3234 1.1513 1.3951 1.4798 1.3942 1.3854 1.4782 1.3461 1.3835 1.0815 1.384 1.0821 1.3871 1.0815 1.0817 1.3868 1.0897 1.3854 1.0805 1.3952 1.3818 1.3927 1.4249 1.3864 1.0815 1.3832 1.0813 1.387 1.0816 1.0809 1.084 1.0886 1.0912 1.0867 1.0866 1.0923 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.3795 119.9306 116.7788 115.7436 116.1873 115.4268 122.0625 117.0393 120.8893 120.7005 117.1971 122.0338 115.8804 118.6942 125.3432 121.6421 118.8292 119.5278 119.5791 119.357 121.0637 120.0037 119.779 120.2171 119.6933 119.8155 120.4906 113.2191 123.8142 122.9645 123.7487 113.4438 122.8004 125.5999 115.8971 118.5023 114.3156 123.996 121.661 118.8128 117.0612 124.1227 121.0663 118.6404 120.164 119.6126 120.3773 120.008 119.7589 119.2994 120.9406 120.1817 119.1804 120.6379 120.5604 119.42 120.0189 119.7208 119.9087 120.3701 126.9741 116.678 116.3479 111.731 111.4072 105.7451 109.0903 109.1302 109.6627 106.8527 111.2146 111.7437 109.0894 108.8664 108.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 30 30 22 22 1 1 -1 -2 180.8849 estimate D2E/DX2|estimate D2E/DX2 180.1645 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 -68.9383 114.0134 169.8382 -10.6915 -5.7739 174.8611 -68.9582 115.1698 -2.5586 178.3832 -58.254 64.0511 -176.8684 -164.7843 14.9141 -175.8258 65.2178 -56.8415 178.8475 -0.6279 0.2162 -179.7624 179.6138 -1.0693 0.6055 -179.4158 3.1437 -179.9532 -177.9357 -1.0327 123.1592 -53.7212 -55.7204 127.3992 0.9209 -179.4173 179.8548 -0.4833 177.4312 -2.4168 0.425 -179.423 167.1105 -11.9579 -16.2445 164.6871 178.0693 -1.6219 1.5105 -178.1807 -0.2082 179.6466 -179.8678 -0.013 0.3319 -179.9444 -179.8228 -0.0991 -0.4383 179.84 179.7076 -0.0142 -179.2115 2.6682 0.2082 -177.9121 -179.9757 0.6964 -1.8066 178.8655 -176.0063 3.4675 -0.1967 179.2771 175.7978 -3.8235 -0.1126 -179.7339 0.2122 -179.8523 -179.2637 0.6718 0.4111 -179.8922 -179.974 -0.2773 0.0816 179.8512 -179.8529 -0.0834 -0.3956 179.8359 179.9095 0.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 792 A 762 A 1216 792 2894.6328867280 47 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= 762 RedAO= T EigKep= 1.96D-06 NBF= 762 NBsUse= 756 1.00D-06 EigRej= 9.89D-07 NBFU= 756 Berny optimization. local minimum Step number 19 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00429 0.01162 0.01475 0.01575 0.01712 0.01820 0.02067 0.02185 0.02200 0.02204 0.02240 0.02252 0.02259 0.02265 0.02270 0.02275 0.02278 0.02284 0.02288 0.02290 0.02291 0.02303 0.02308 0.02343 0.02377 0.02439 0.02467 0.02626 0.02657 0.02694 0.02752 0.02757 0.02894 0.03184 0.04205 0.04756 0.06604 0.07707 0.08678 0.10216 0.10251 0.10718 0.10795 0.12708 0.14875 0.15381 0.15922 0.15975 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16012 0.16041 0.16058 0.16087 0.16257 0.16365 0.21841 0.21903 0.22084 0.22190 0.22529 0.22672 0.22938 0.23391 0.24398 0.24563 0.24826 0.24872 0.24964 0.24996 0.25025 0.25186 0.25337 0.25498 0.25602 0.26603 0.27799 0.29665 0.30962 0.34299 0.34399 0.34539 0.34672 0.34860 0.35014 0.35195 0.35233 0.35505 0.35653 0.35750 0.35798 0.35809 0.35816 0.35823 0.35835 0.35858 0.35923 0.36412 0.38723 0.41705 0.42747 0.43019 0.43183 0.43474 0.43986 0.44885 0.47026 0.47115 0.47360 0.47558 0.47950 0.48051 0.48168 0.48491 0.48730 0.49995 0.51641 0.54100 0.57497 0.57653 0.58297 0.59965 0.60939 0.61161 0.61986 0.64163 1.00704 1.33481 1.61874 -9.40511323e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64184 2.56106 2.57767 2.61361 2.53421 2.72268 2.52281 2.71092 2.29708 2.52615 2.50742 2.50513 2.52502 2.18273 2.64984 2.81032 2.64855 2.62638 2.80453 2.55434 2.62718 2.04720 2.62924 2.04675 2.63562 2.04797 2.04787 2.62992 2.05685 2.62662 2.04007 2.65198 2.62026 2.64947 2.69690 2.63212 2.04571 2.62588 2.04636 2.63565 2.04784 2.04674 2.05150 2.05886 2.06277 2.05589 2.05614 2.06680 2.06944 2.09021 2.08741 2.02340 2.01412 2.02203 2.00772 2.13547 2.03962 2.10764 2.10886 2.03930 2.13387 2.02481 2.07395 2.18002 2.12296 2.06775 2.09247 2.08643 2.07151 2.12524 2.09583 2.08998 2.09738 2.08726 2.09261 2.10330 1.97680 2.15884 2.14755 2.15521 1.98001 2.14795 2.19066 2.01887 2.07304 2.00014 2.16443 2.11748 2.07843 2.03580 2.16890 2.11115 2.06493 2.10424 2.07991 2.10429 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0.00002 0.00005 -0.00000 -0.00002 -0.00005 -0.00007 0.00004 0.00004 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00006 -0.00010 -0.00010 -0.00006 -0.00006 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00000 0.00004 -0.00000 0.00004 -0.00002 -0.00008 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 2.64187 2.56100 2.57764 2.61359 2.53421 2.72265 2.52278 2.71093 2.29707 2.52615 2.50742 2.50512 2.52503 2.18273 2.64984 2.81027 2.64856 2.62636 2.80459 2.55437 2.62718 2.04720 2.62926 2.04675 2.63562 2.04797 2.04787 2.62993 2.05686 2.62663 2.04008 2.65199 2.62026 2.64947 2.69691 2.63212 2.04571 2.62589 2.04636 2.63566 2.04784 2.04674 2.05149 2.05886 2.06277 2.05589 2.05614 2.06680 2.06944 2.09018 2.08743 2.02339 2.01412 2.02202 2.00773 2.13548 2.03958 2.10766 2.10885 2.03928 2.13391 2.02480 2.07398 2.17999 2.12298 2.06775 2.09245 2.08642 2.07153 2.12522 2.09583 2.08997 2.09739 2.08725 2.09261 2.10331 1.97683 2.15880 2.14756 2.15520 1.98000 2.14797 2.19070 2.01887 2.07300 2.00014 2.16441 2.11751 2.07843 2.03580 2.16889 2.11117 2.06491 2.10423 2.07992 2.10430 2.09896 2.08978 2.07004 2.12337 2.09854 2.07729 2.10734 2.10102 2.08629 2.09587 2.09281 2.09088 2.09949 2.21992 2.03495 2.02832 1.92029 1.92774 1.83554 1.91901 1.92501 1.93488 1.85007 1.92862 1.93393 1.91702 1.91335 1.91972 3.15112 3.13971 -1.23061 1.96142 3.01021 -0.13172 -0.12290 3.02989 -1.26257 1.95985 -0.08183 3.06524 -1.09698 1.02478 3.11327 -2.91751 0.18559 -3.12792 1.07910 -1.05331 3.12914 -0.01212 0.00240 -3.13997 3.14017 -0.01354 0.01000 -3.13083 0.05516 -3.13966 -3.11906 -0.03070 2.16798 -0.87777 -0.93974 2.29770 0.02631 -3.11273 3.13582 -0.00321 3.10507 -0.04143 0.01471 -3.13180 2.78806 -0.34808 -0.45593 2.69111 3.08571 -0.01630 0.04917 -3.05284 -0.00623 3.13507 3.13277 -0.00912 0.00679 3.14153 -3.12974 0.00501 -0.01091 3.13757 3.13097 -0.00373 -3.13252 0.05959 0.00871 -3.08237 3.13475 0.00500 -0.05586 3.09758 -3.07227 0.06690 -0.01331 3.12586 3.06976 -0.07278 0.00865 -3.13389 0.00818 -3.13675 -3.13100 0.00726 0.00123 3.14004 -3.13938 -0.00057 0.00152 3.13964 -3.13669 0.00144 -0.00631 3.13877 3.13808 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.000908 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.440858e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.398 1.3553 1.364 1.3831 1.341 1.4408 1.335 1.4346 1.2156 1.3368 1.3269 1.3257 1.3362 1.1551 1.4022 1.4872 1.4016 1.3898 1.4841 1.3517 1.3902 1.0833 1.3913 1.0831 1.3947 1.0837 1.0837 1.3917 1.0884 1.3899 1.0796 1.4034 1.3866 1.402 1.4271 1.3929 1.0825 1.3896 1.0829 1.3947 1.0837 1.0831 1.0856 1.0895 1.0916 1.0879 1.0881 1.0937 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.7601 119.5998 115.9322 115.4008 115.8538 115.0338 122.3533 116.8615 120.7586 120.8289 116.8431 122.2618 116.0128 118.8284 124.9061 121.6368 118.4731 119.8899 119.5436 118.6888 121.767 120.082 119.7472 120.1707 119.591 119.8979 120.51 113.2621 123.6922 123.0458 123.4843 113.4465 123.0685 125.5153 115.6726 118.7766 114.5996 124.013 121.3228 119.0851 116.6426 124.269 120.9599 118.3117 120.5643 119.17 120.5671 120.2627 119.7349 118.6031 121.662 120.2375 119.0207 120.7416 120.3795 119.5357 120.0846 119.9096 119.798 120.2921 127.1913 116.594 116.2146 110.0243 110.4516 105.1681 109.9504 110.2951 110.8617 106.0018 110.5027 110.8058 109.8361 109.6264 109.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 30 22 1 -1 180.5414 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 -70.5107 112.3819 172.4754 -7.5459 -7.037 173.6021 -72.3534 112.2761 -4.6895 175.6273 -62.8599 58.7076 178.3698 -167.1692 10.6255 -179.2196 61.8256 -60.353 179.2875 -0.6913 0.1327 -179.9024 179.9143 -0.7768 0.5763 -179.3887 3.1596 -179.8927 -178.7069 -1.7591 124.2184 -50.2925 -53.8439 131.6452 1.5072 -178.3451 179.6724 -0.18 177.9055 -2.3759 0.8429 -179.4385 159.7427 -19.942 -26.1224 154.1929 176.804 -0.9284 2.8211 -174.9112 -0.3571 179.6262 179.4932 -0.5234 0.3887 179.9989 -179.321 0.2892 -0.6252 179.767 179.3915 -0.2162 -179.4789 3.4185 0.4978 -176.6048 179.6105 0.2863 -3.2009 177.4749 -176.029 3.8323 -0.7626 179.0987 175.8849 -4.169 0.4954 -179.5585 0.4684 -179.7227 -179.3934 0.4156 0.0709 179.9123 -179.8736 -0.0321 0.0869 179.889 -179.7187 0.0834 -0.3617 179.8372 179.7977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0537447318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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0.2421679 0.1119515 0.1019115 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= 788 787 788 788 788 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.03D-06 NBF= 762 NBsUse= 757 1.00D-06 EigRej= 9.48D-07 NBFU= 757 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= 788 788 788 788 788 MxSgAt= 47 MxSgA2= 47. 1 7.77411735e-01 -4.00752514e-01 2.37035760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006655363 0.003372435 0.010284696 0.005324179 0.002310930 -0.013087327 0.000521593 -0.009195894 0.009100995 -0.004492476 -0.007995389 -0.002196180 -0.006257037 0.005400045 -0.015078545 0.005688342 0.000921424 0.010682430 -0.011830767 -0.000799394 0.002247726 0.005864206 -0.006135803 0.002323678 0.001175620 -0.001935650 0.000392194 0.003885100 0.000813177 -0.006152939 -0.000178365 -0.000735819 -0.001973419 0.001620378 -0.004303994 -0.002971902 -0.000080802 0.004826096 0.002100821 0.002919607 -0.000758360 -0.004099198 0.002325017 0.004520350 -0.002266806 -0.003880276 -0.000060979 -0.004462065 0.007595670 0.006107498 0.006317761 0.006100060 0.006647641 -0.000716529 0.001780354 0.000374023 -0.005148956 0.007382652 0.001225701 -0.000237418 -0.007753104 0.000502990 -0.000041973 0.003874088 -0.005532950 0.001258414 0.000979798 0.004521698 -0.002719097 -0.003735145 -0.004445876 0.001940884 -0.003551950 0.003996837 -0.001511096 -0.004755805 -0.001398010 0.000256850 -0.003799184 0.000294858 0.009837429 -0.007532417 -0.008596477 -0.005809417 -0.000193322 -0.000401140 0.012270678 -0.004699900 0.003262843 -0.001514239 -0.000806343 -0.001302916 -0.000299618 -0.001035563 0.000133348 0.001244860 0.000940445 -0.000163185 -0.001311816 0.000734701 0.001269477 -0.000594778 -0.001168859 0.000552440 0.000591917 -0.000252875 -0.000527174 0.000610476 0.001561271 0.000389465 0.000002869 -0.000111978 -0.001116558 0.000424421 -0.001028399 0.001103719 -0.000562423 -0.001507403 -0.000318476 0.000098000 -0.000713683 -0.000055624 0.001489565 0.000061193 0.002480933 0.000731483 0.001894943 0.001380815 -0.000839190 0.000203186 -0.000644316 0.001447067 -0.000710451 -0.001544252 -0.000480986 -0.001151541 0.001483677 -0.000857659 0.002139879 0.000075816 -0.000721641 0.015078545 0.004251137 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.32961800112 -1389.32962054879 -0.000002547667 -1389.32962053947 0.000000009317 -1389.32962057863 -0.000000039159 -1389.32962058218 -0.000000003556 -1389.32962058293 -0.000000000745 -1389.32962058313 -0.000000000197 -1389.32962058332 -0.000000000198 -1389.32962058321 0.000000000117 -1389.32962058 9 1.383850366378e+03 -8.987025705031e+03 3.341591415143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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) PT119639.900S 2022-04-28T14:29:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.029676 0.084230 0.065108 0.019394 -0.171620 -0.002826 0.064280 -0.081873 0.665132 0.195113 0.432196 -0.351518 -0.063964 -0.325868 -0.266100 -0.514168 -0.931569 -0.251490 -0.102598 -0.423210 -0.696281 2.090825 0.062881 0.059209 -0.176556 -0.095315 0.101423 -0.144151 -0.252920 -1.447176 0.127827 0.126271 0.124961 0.128868 0.144968 0.204687 0.134780 0.139099 0.138770 0.135608 0.130479 0.180066 0.148058 0.150031 0.162603 0.172415 0.139596 -0.00000 -19.19219 -19.18200 -19.17062 -19.15509 -19.09772 -14.32316 -14.32121 -14.32077 -10.29499 -10.29342 -10.29277 -10.27155 -10.25340 -10.24966 -10.24614 -10.23397 -10.23236 -10.21948 -10.21302 -10.20855 -10.20761 -10.20344 -10.20270 -10.20026 -10.19163 -10.18729 -10.18643 -10.18586 -10.18391 -10.18203 -1.12133 -1.10975 -1.09891 -1.08705 -1.00841 -0.99758 -0.92352 -0.90632 -0.89040 -0.87268 -0.81919 -0.81411 -0.79920 -0.77753 -0.76180 -0.75815 -0.72744 -0.70292 -0.69088 -0.68507 -0.66420 -0.64620 -0.62696 -0.62386 -0.61342 -0.58516 -0.56491 -0.56122 -0.55350 -0.53348 -0.53150 -0.51875 -0.51724 -0.50047 -0.49656 -0.49290 -0.48365 -0.47983 -0.47411 -0.47047 -0.46447 -0.46349 -0.45877 -0.45255 -0.44064 -0.43572 -0.42850 -0.41969 -0.41880 -0.40985 -0.40743 -0.40014 -0.39227 -0.39173 -0.37667 -0.37610 -0.37143 -0.37022 -0.36606 -0.36183 -0.35538 -0.35466 -0.34733 -0.33515 -0.31923 -0.29611 -0.29293 -0.28708 -0.28364 -0.28336 -0.27500 -0.27089 -0.26624 -0.25779 -0.23090 -0.06815 -0.04915 -0.04039 -0.03396 -0.02932 -0.02147 -0.01575 -0.00510 0.00403 0.00884 0.01349 0.01731 0.02043 0.02130 0.02719 0.03022 0.03420 0.03826 0.03917 0.04307 0.04780 0.05029 0.05253 0.05389 0.05786 0.06015 0.06374 0.06483 0.06753 0.07236 0.07298 0.07696 0.07934 0.08279 0.08694 0.09197 0.09548 0.10005 0.10356 0.10601 0.10723 0.11040 0.11398 0.11738 0.11898 0.12345 0.12474 0.12547 0.12715 0.13051 0.13409 0.13675 0.13806 0.14022 0.14442 0.14488 0.14782 0.15095 0.15434 0.15642 0.15860 0.16081 0.16340 0.16629 0.16961 0.17134 0.17193 0.17606 0.17811 0.17974 0.18163 0.18446 0.18784 0.19251 0.19305 0.19403 0.19656 0.20097 0.20255 0.20460 0.20638 0.20683 0.20853 0.21113 0.21231 0.21699 0.21866 0.21989 0.22368 0.22538 0.22616 0.23174 0.23329 0.23561 0.23759 0.23852 0.24217 0.24401 0.24948 0.25146 0.25296 0.25484 0.25671 0.25820 0.26260 0.26629 0.26735 0.27222 0.27342 0.27562 0.27687 0.27843 0.28377 0.28420 0.28819 0.28866 0.29304 0.29312 0.29574 0.30150 0.30251 0.30581 0.30889 0.31100 0.31358 0.31969 0.31985 0.32150 0.32278 0.32732 0.33168 0.33481 0.33730 0.34039 0.34327 0.34998 0.35269 0.35412 0.35658 0.35965 0.36184 0.36431 0.36748 0.37298 0.37691 0.38066 0.38583 0.38981 0.39483 0.39941 0.40191 0.40374 0.41292 0.41904 0.42070 0.42489 0.42792 0.43364 0.43800 0.44000 0.44890 0.45475 0.45855 0.46437 0.46793 0.47331 0.48159 0.48618 0.49612 0.50087 0.50289 0.51236 0.51665 0.51871 0.52367 0.52688 0.53042 0.53229 0.54058 0.54191 0.54501 0.55061 0.55590 0.55964 0.56457 0.56739 0.57414 0.57835 0.58233 0.58647 0.59367 0.59423 0.60108 0.60548 0.60766 0.62179 0.62239 0.62956 0.63544 0.63949 0.64541 0.64813 0.65221 0.65803 0.66188 0.66410 0.67328 0.67587 0.67859 0.68243 0.68410 0.68695 0.69151 0.69836 0.70055 0.70117 0.70828 0.71230 0.71433 0.71588 0.72205 0.72512 0.73385 0.73454 0.73724 0.74291 0.74940 0.75432 0.75807 0.76203 0.76834 0.77529 0.78127 0.78334 0.78872 0.79155 0.79394 0.79890 0.81213 0.81412 0.81643 0.81844 0.82513 0.83151 0.83347 0.83873 0.84175 0.84437 0.85225 0.86417 0.86538 0.87665 0.88066 0.89325 0.89965 0.90484 0.91205 0.91694 0.92556 0.93288 0.93763 0.94175 0.94518 0.95365 0.95615 0.96886 0.97224 0.97827 0.98794 0.98816 1.00660 1.00730 1.00934 1.01624 1.02003 1.02478 1.02675 1.03672 1.04205 1.04207 1.05046 1.06127 1.06227 1.06878 1.07109 1.07479 1.07728 1.07911 1.09123 1.09621 1.10327 1.11225 1.11427 1.12388 1.13077 1.13266 1.14097 1.15646 1.16459 1.16625 1.17741 1.18063 1.18695 1.19302 1.19897 1.21184 1.21913 1.22506 1.23986 1.25278 1.26941 1.27431 1.28761 1.29543 1.30192 1.30981 1.31491 1.32402 1.33360 1.34033 1.34731 1.35788 1.36249 1.37444 1.38668 1.39172 1.40880 1.41676 1.42486 1.43418 1.43737 1.44576 1.44821 1.46342 1.47075 1.47888 1.48447 1.48623 1.49023 1.50287 1.50794 1.50950 1.51312 1.52052 1.52869 1.53459 1.54275 1.54682 1.54886 1.55269 1.56468 1.56963 1.57148 1.57799 1.58579 1.59806 1.60731 1.61449 1.62232 1.62714 1.63642 1.64374 1.64874 1.65520 1.65870 1.66943 1.67222 1.67805 1.68629 1.69348 1.70729 1.71364 1.71616 1.72214 1.72759 1.73411 1.73582 1.74585 1.75226 1.75552 1.76101 1.76985 1.77509 1.78173 1.78908 1.79470 1.80774 1.81543 1.81891 1.82411 1.82566 1.84685 1.85005 1.85940 1.86397 1.88323 1.88471 1.88951 1.90025 1.90537 1.91382 1.92815 1.93346 1.93582 1.94242 1.94314 1.94694 1.95527 1.96183 1.97174 1.97348 1.98425 1.99449 2.00186 2.01132 2.02438 2.02823 2.03470 2.03695 2.04109 2.04493 2.05172 2.06413 2.08407 2.10044 2.10519 2.10755 2.12244 2.13744 2.14815 2.15454 2.15924 2.16388 2.16898 2.18541 2.19649 2.21855 2.22284 2.23714 2.24012 2.24641 2.25515 2.28738 2.29726 2.30979 2.32192 2.33124 2.33714 2.34776 2.37711 2.38555 2.40605 2.41126 2.41677 2.42267 2.42859 2.44058 2.45864 2.46552 2.48586 2.49709 2.50468 2.52041 2.53810 2.54632 2.55193 2.56429 2.56774 2.58430 2.58984 2.61607 2.62528 2.63427 2.63998 2.66314 2.66757 2.67370 2.67471 2.69073 2.69655 2.70285 2.70414 2.71248 2.71586 2.72848 2.73556 2.73822 2.74166 2.74646 2.75719 2.76831 2.77213 2.77973 2.78483 2.79346 2.80184 2.80731 2.80862 2.81916 2.82688 2.83217 2.83617 2.84177 2.84526 2.85179 2.86152 2.86546 2.87841 2.88274 2.89221 2.90463 2.90949 2.92111 2.92997 2.93237 2.94463 2.97263 2.98634 2.99553 3.00915 3.01170 3.02618 3.03426 3.04392 3.05294 3.06772 3.07697 3.07805 3.10294 3.11046 3.11211 3.11576 3.12725 3.12844 3.14696 3.15428 3.15866 3.17372 3.18756 3.19846 3.21131 3.22744 3.24800 3.25783 3.26186 3.26904 3.31300 3.32137 3.33096 3.35162 3.37146 3.37855 3.38327 3.39522 3.41162 3.41414 3.41937 3.43800 3.50206 3.52528 3.53418 3.55274 3.56760 3.58371 3.59399 3.60070 3.62946 3.64162 3.67885 3.71799 3.74349 3.76341 3.78039 3.80273 3.81387 3.83862 3.87344 3.88427 3.89594 3.97207 3.97945 3.99167 4.01184 4.01444 4.03249 4.03409 4.05574 4.08298 4.09849 4.11139 4.12210 4.14560 4.17344 4.17668 4.18664 4.20113 4.23106 4.29284 4.33613 4.42495 4.46976 4.59260 4.66606 4.81799 4.83987 4.92891 5.05818 5.08893 5.15042 5.15864 5.19386 5.26362 5.29806 5.37716 5.43891 5.47494 5.48658 5.67116 5.79176 5.87671 5.92517 5.98204 23.55540 23.59911 23.74632 23.79634 23.87995 23.90897 23.91768 23.92823 23.93616 23.94591 23.94768 23.96248 23.97903 24.02292 24.04519 24.07144 24.09278 24.10981 24.16403 24.17726 24.19858 24.47336 35.64614 35.69650 35.90570 49.93766 49.94848 49.97282 49.99659 50.05967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.031776 0.072773 0.054786 0.011407 -0.155253 -0.004930 0.071746 -0.076131 1.178440 -0.503190 0.604875 -0.344877 -0.043728 -0.157736 -0.268927 -0.558470 -1.052581 -0.338860 -0.040576 -0.391657 -0.770231 2.103434 0.119650 -0.025601 -0.172603 -0.074278 0.102246 -0.159576 -0.248227 -1.437924 0.131411 0.129753 0.126849 0.131070 0.149139 0.206487 0.137127 0.140810 0.140746 0.137318 0.134459 0.195033 0.150616 0.146311 0.164114 0.171265 0.145266 -0.00000 7.76543731e-01 -4.38335232e-01 1.94819821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9738 -1.1141 0.4952 2.3200 -138.7033 -162.4484 -171.3102 -3.6332 -2.5934 7.4532 18.7840 -4.9611 -13.8229 -3.6332 -2.5934 7.4532 154.4741 -0.3359 25.9950 -12.5189 -20.2358 -35.6328 -35.0048 49.2103 -11.0914 -18.7870 -8749.1217 -3260.2383 -2290.4911 -77.1718 -73.8176 -32.3375 2.2239 54.5591 77.6687 -2039.7601 -2015.5145 -868.3117 142.8366 -39.7387 -73.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GASCONES APULGAR Optimization azoxystrobin_Z CONF33 gas EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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Optimization azoxystrobin_Z CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/gas/CONF33/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.398 1.3553 1.364 1.3831 1.341 1.4408 1.335 1.4346 1.2156 1.3368 1.3269 1.3257 1.3362 1.1551 1.4022 1.4872 1.4016 1.3898 1.4841 1.3517 1.3902 1.0833 1.3913 1.0831 1.3947 1.0837 1.0837 1.3917 1.0884 1.3899 1.0796 1.4034 1.3866 1.402 1.4271 1.3929 1.0825 1.3896 1.0829 1.3947 1.0837 1.0831 1.0856 1.0895 1.0916 1.0879 1.0881 1.0937 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.7601 119.5998 115.9322 115.4008 115.8538 115.0338 122.3533 116.8615 120.7586 120.8289 116.8431 122.2618 116.0128 118.8284 124.9061 121.6368 118.4731 119.8899 119.5436 118.6888 121.767 120.082 119.7472 120.1707 119.591 119.8979 120.51 113.2621 123.6922 123.0458 123.4843 113.4465 123.0685 125.5153 115.6726 118.7766 114.5996 124.013 121.3228 119.0851 116.6426 124.269 120.9599 118.3117 120.5643 119.17 120.5671 120.2627 119.7349 118.6031 121.662 120.2375 119.0207 120.7416 120.3795 119.5357 120.0846 119.9096 119.798 120.2921 127.1913 116.594 116.2146 110.0243 110.4516 105.1681 109.9504 110.2951 110.8617 106.0018 110.5027 110.8058 109.8361 109.6264 109.9918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 30 30 22 22 1 1 -1 -2 180.5414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8924 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 -70.5107 112.3819 172.4754 -7.5459 -7.037 173.6021 -72.3534 112.2761 -4.6895 175.6273 -62.8599 58.7076 178.3698 -167.1692 10.6255 -179.2196 61.8256 -60.353 179.2875 -0.6913 0.1327 -179.9024 179.9143 -0.7768 0.5763 -179.3887 3.1596 -179.8927 -178.7069 -1.7591 124.2184 -50.2925 -53.8439 131.6452 1.5072 -178.3451 179.6724 -0.18 177.9055 -2.3759 0.8429 -179.4385 159.7427 -19.942 -26.1224 154.1929 176.804 -0.9284 2.8211 -174.9112 -0.3571 179.6262 179.4932 -0.5234 0.3887 179.9989 -179.321 0.2892 -0.6252 179.767 179.3915 -0.2162 -179.4789 3.4185 0.4978 -176.6048 179.6105 0.2863 -3.2009 177.4749 -176.029 3.8323 -0.7626 179.0987 175.8849 -4.169 0.4954 -179.5585 0.4684 -179.7227 -179.3934 0.4156 0.0709 179.9123 -179.8736 -0.0321 0.0869 179.889 -179.7187 0.0834 -0.3617 179.8372 179.7977 -0.0034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00243 0.00252 0.00391 0.00520 0.00608 0.00955 0.01381 0.01470 0.01586 0.01688 0.01743 0.01748 0.01785 0.01805 0.01991 0.02011 0.02107 0.02114 0.02219 0.02277 0.02310 0.02426 0.02461 0.02577 0.02646 0.02699 0.02869 0.02896 0.02911 0.02926 0.03291 0.03821 0.04071 0.04400 0.05239 0.06038 0.06525 0.07617 0.08257 0.08438 0.08536 0.08642 0.08703 0.10486 0.10869 0.10915 0.11390 0.11472 0.12055 0.12182 0.12236 0.12313 0.12536 0.12642 0.12844 0.13329 0.14308 0.17118 0.17452 0.18014 0.18319 0.18407 0.18485 0.18642 0.18697 0.18811 0.18871 0.19009 0.19233 0.19332 0.19345 0.20180 0.20660 0.21604 0.21856 0.22309 0.22601 0.22891 0.23376 0.24190 0.24548 0.24923 0.26666 0.28926 0.30445 0.30597 0.32543 0.32766 0.33120 0.33304 0.33633 0.33982 0.34455 0.34524 0.34712 0.34803 0.35129 0.35345 0.35480 0.35715 0.35805 0.35827 0.35916 0.35975 0.36147 0.36266 0.36499 0.36654 0.37012 0.37238 0.39709 0.40144 0.40759 0.42202 0.42373 0.43211 0.44921 0.45870 0.46178 0.46507 0.46584 0.46746 0.47796 0.48651 0.50859 0.51022 0.51283 0.53181 0.54089 0.59777 0.59885 0.81993 1.20305 1.26110 Angle between quadratic step and forces= 79.48 degrees. 1 2 0.00093436 0.00000035 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64184 2.56106 2.57767 2.61361 2.53421 2.72268 2.52281 2.71092 2.29708 2.52615 2.50742 2.50513 2.52502 2.18273 2.64984 2.81032 2.64855 2.62638 2.80453 2.55434 2.62718 2.04720 2.62924 2.04675 2.63562 2.04797 2.04787 2.62992 2.05685 2.62662 2.04007 2.65198 2.62026 2.64947 2.69690 2.63212 2.04571 2.62588 2.04636 2.63565 2.04784 2.04674 2.05150 2.05886 2.06277 2.05589 2.05614 2.06680 2.06944 2.09021 2.08741 2.02340 2.01412 2.02203 2.00772 2.13547 2.03962 2.10764 2.10886 2.03930 2.13387 2.02481 2.07395 2.18002 2.12296 2.06775 2.09247 2.08643 2.07151 2.12524 2.09583 2.08998 2.09738 2.08726 2.09261 2.10330 1.97680 2.15884 2.14755 2.15521 1.98001 2.14795 2.19066 2.01887 2.07304 2.00014 2.16443 2.11748 2.07843 2.03580 2.16890 2.11115 2.06493 2.10424 2.07991 2.10429 2.09898 2.08977 2.07001 2.12340 2.09854 2.07730 2.10734 2.10102 2.08629 2.09587 2.09282 2.09087 2.09949 2.21991 2.03495 2.02833 1.92029 1.92774 1.83553 1.91900 1.92501 1.93490 1.85008 1.92864 1.93393 1.91700 1.91334 1.91972 3.15104 3.13972 -1.23064 1.96143 3.01026 -0.13170 -0.12282 3.02993 -1.26280 1.95959 -0.08185 3.06528 -1.09711 1.02464 3.11314 -2.91765 0.18545 -3.12797 1.07906 -1.05336 3.12916 -0.01207 0.00232 -3.13989 3.14010 -0.01356 0.01006 -3.13092 0.05515 -3.13972 -3.11902 -0.03070 2.16802 -0.87777 -0.93975 2.29764 0.02631 -3.11271 3.13588 -0.00314 3.10504 -0.04147 0.01471 -3.13179 2.78804 -0.34805 -0.45592 2.69117 3.08581 -0.01620 0.04924 -3.05278 -0.00623 3.13507 3.13275 -0.00914 0.00678 3.14157 -3.12974 0.00505 -0.01091 3.13753 3.13097 -0.00377 -3.13250 0.05966 0.00869 -3.08234 3.13480 0.00500 -0.05587 3.09752 -3.07229 0.06689 -0.01331 3.12586 3.06977 -0.07276 0.00865 -3.13389 0.00817 -3.13675 -3.13100 0.00725 0.00124 3.14006 -3.13939 -0.00056 0.00152 3.13966 -3.13668 0.00146 -0.00631 3.13875 3.13806 -0.00006 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 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 -0.00002 -0.00000 -0.00000 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1603,-1.4688,1.4397;2.0987,-1.1543,-.6591;-1.3869,2.8488,-1.0957;-2.0546,2.5346,1.5086;-1.0674,.8899,-2.1611;-.2912,-1.0921,2.631;1.8725,-.9411,1.6386;2.1341,2.3709,.0165;-3.0408,-.3898,-.558;-2.871,-1.5321,.2374;-2.4267,.9196,-.2116;-3.791,-.5416,-1.7321;-3.444,-2.7555,-.0892;-4.3675,-1.7587,-2.077;-4.2007,-2.8702,-1.2511;-.8167,-1.2933,1.4184;-1.5619,1.5286,-1.2527;-2.5944,1.4081,1.0375;-.0531,-1.319,.2552;1.3095,-1.1287,.4532;3.4414,-.8407,-.5514;3.8588,.4814,-.3339;4.3709,-1.8482,-.7605;5.2306,.7705,-.3144;5.7308,-1.5476,-.7445;6.1617,-.2406,-.5181;1.0249,-.9287,2.6715;-.4777,3.4782,-2.0193;-2.1324,2.7063,2.9307;2.9017,1.5217,-.1377;-3.9157,.3177,-2.38;-3.2827,-3.5982,.5718;-4.9467,-1.8401,-2.9893;-4.6501,-3.8214,-1.5114;-3.187,.8357,1.7488;-.4663,-1.4275,-.7362;4.0135,-2.8555,-.9322;5.5501,1.7907,-.1419;6.4545,-2.3378,-.9069;7.2197,-.009,-.5033;1.4645,-.766,3.6507;.5243,3.0695,-1.8933;-.8142,3.3292,-3.047;-.4905,4.5338,-1.7567;-1.6662,3.6663,3.1428;-1.5881,1.9081,3.4433;-3.1754,2.7223,3.2642; 0.2421679 0.1119515 0.1019115 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= 762 RedAO= T EigKep= 1.03D-06 NBF= 762 NBsUse= 757 1.00D-06 EigRej= 9.48D-07 NBFU= 757 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= 788 788 788 788 788 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.32962058327 -1389.32962058 1 1.383850368693e+03 -8.987025704257e+03 3.341591412053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14567 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.42% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.85D-14 1.00D-09 XBig12= 3.40D+02 7.23D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.85D-14 1.00D-09 XBig12= 1.01D+02 1.24D+00. 141 vectors produced by pass 2 Test12= 6.85D-14 1.00D-09 XBig12= 1.71D+00 1.32D-01. 141 vectors produced by pass 3 Test12= 6.85D-14 1.00D-09 XBig12= 8.13D-03 1.34D-02. 141 vectors produced by pass 4 Test12= 6.85D-14 1.00D-09 XBig12= 2.68D-05 5.96D-04. 135 vectors produced by pass 5 Test12= 6.85D-14 1.00D-09 XBig12= 5.38D-08 1.45D-05. 64 vectors produced by pass 6 Test12= 6.85D-14 1.00D-09 XBig12= 8.73D-11 9.34D-07. 3 vectors produced by pass 7 Test12= 6.85D-14 1.00D-09 XBig12= 1.22D-13 4.76D-08. 1 vectors produced by pass 8 Test12= 6.85D-14 1.00D-09 XBig12= 1.89D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 908 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.703 13.433 286.127 6.044 20.290 255.625 473.880 4.239 463.983 4.233 44.423 432.907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79816.100S 2022-04-28T17:15:34.000 -19.19219 -19.18200 -19.17062 -19.15509 -19.09772 -14.32316 -14.32121 -14.32077 -10.29499 -10.29342 -10.29277 -10.27155 -10.25340 -10.24966 -10.24614 -10.23397 -10.23236 -10.21948 -10.21302 -10.20855 -10.20761 -10.20344 -10.20270 -10.20026 -10.19163 -10.18729 -10.18643 -10.18586 -10.18391 -10.18203 -1.12133 -1.10975 -1.09891 -1.08705 -1.00841 -0.99758 -0.92352 -0.90632 -0.89040 -0.87268 -0.81919 -0.81411 -0.79920 -0.77753 -0.76180 -0.75815 -0.72744 -0.70293 -0.69088 -0.68507 -0.66420 -0.64620 -0.62696 -0.62386 -0.61342 -0.58516 -0.56491 -0.56122 -0.55350 -0.53348 -0.53150 -0.51875 -0.51724 -0.50047 -0.49656 -0.49290 -0.48365 -0.47984 -0.47411 -0.47047 -0.46447 -0.46349 -0.45877 -0.45255 -0.44064 -0.43572 -0.42850 -0.41969 -0.41880 -0.40985 -0.40743 -0.40014 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2.63998 2.66314 2.66757 2.67370 2.67471 2.69073 2.69655 2.70285 2.70414 2.71248 2.71586 2.72848 2.73556 2.73822 2.74166 2.74646 2.75719 2.76831 2.77213 2.77973 2.78483 2.79346 2.80184 2.80731 2.80862 2.81916 2.82688 2.83217 2.83617 2.84177 2.84526 2.85179 2.86152 2.86546 2.87841 2.88274 2.89221 2.90463 2.90949 2.92111 2.92997 2.93237 2.94463 2.97263 2.98634 2.99553 3.00915 3.01170 3.02618 3.03426 3.04392 3.05294 3.06772 3.07697 3.07805 3.10294 3.11046 3.11211 3.11576 3.12725 3.12844 3.14696 3.15428 3.15866 3.17372 3.18756 3.19846 3.21131 3.22744 3.24800 3.25783 3.26186 3.26904 3.31300 3.32137 3.33096 3.35162 3.37146 3.37855 3.38327 3.39522 3.41162 3.41414 3.41937 3.43800 3.50206 3.52528 3.53418 3.55274 3.56760 3.58371 3.59399 3.60070 3.62946 3.64162 3.67885 3.71799 3.74349 3.76341 3.78039 3.80273 3.81387 3.83862 3.87344 3.88427 3.89594 3.97207 3.97945 3.99167 4.01184 4.01443 4.03249 4.03409 4.05574 4.08298 4.09849 4.11139 4.12210 4.14560 4.17344 4.17668 4.18664 4.20113 4.23106 4.29284 4.33613 4.42495 4.46976 4.59260 4.66606 4.81799 4.83987 4.92891 5.05818 5.08893 5.15042 5.15864 5.19386 5.26362 5.29806 5.37716 5.43891 5.47494 5.48658 5.67116 5.79176 5.87671 5.92517 5.98204 23.55540 23.59911 23.74632 23.79634 23.87995 23.90897 23.91768 23.92823 23.93616 23.94591 23.94768 23.96248 23.97903 24.02292 24.04519 24.07144 24.09278 24.10981 24.16403 24.17726 24.19858 24.47336 35.64614 35.69650 35.90570 49.93766 49.94848 49.97282 49.99659 50.05967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.031776 0.072773 0.054786 0.011406 -0.155253 -0.004930 0.071747 -0.076131 1.178441 -0.503190 0.604875 -0.344877 -0.043728 -0.157736 -0.268927 -0.558470 -1.052581 -0.338861 -0.040576 -0.391657 -0.770231 2.103434 0.119650 -0.025601 -0.172603 -0.074278 0.102246 -0.159576 -0.248227 -1.437924 0.131411 0.129753 0.126849 0.131070 0.149139 0.206487 0.137127 0.140810 0.140746 0.137318 0.134459 0.195033 0.150616 0.146311 0.164114 0.171265 0.145266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.031776 0.072773 0.054786 0.011406 -0.155253 -0.004930 0.071747 -0.076131 1.178441 -0.503190 0.604875 -0.213466 0.086025 -0.030887 -0.137856 -0.558470 -1.052581 -0.189722 0.165911 -0.391657 -0.770231 2.103434 0.256776 0.115209 -0.031857 0.063040 0.236705 0.332384 0.232418 -1.437924 0.00000 7.76544753e-01 -4.38335234e-01 1.94819040e-01 3.42702901e+02 1.34333543e+01 2.86127052e+02 6.04358727e+00 2.02900247e+01 2.55625060e+02 -0.9388 -0.0008 -0.0003 0.0005 1.7216 3.6268 13.5642 20.2637 25.7849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5473 20.2541 25.7833 34.9348 47.2541 50.8149 59.1639 74.5999 77.1269 82.8750 97.8982 115.6920 130.2705 137.3661 148.4271 156.8856 164.5094 180.0918 203.6617 222.0672 237.8967 244.5191 267.2523 308.9869 316.8160 340.9916 353.9694 372.9719 384.0359 394.5113 399.0378 446.5993 467.3871 475.5870 484.8748 501.0113 520.5161 542.7254 577.1470 587.8689 609.0680 624.5286 628.7659 653.4744 669.7338 677.5776 696.0035 739.6163 760.1031 768.0043 769.8715 777.4825 781.6915 798.0791 820.8795 844.6367 858.4769 866.2962 884.4483 890.4722 895.3689 921.9734 950.4252 965.3615 970.6283 988.3911 997.4178 999.9508 1002.2320 1003.2735 1015.7155 1052.5531 1057.6184 1067.8004 1123.8748 1132.2611 1157.5140 1173.2530 1174.8215 1175.9097 1189.9958 1190.5865 1206.1790 1212.1010 1219.1945 1228.2094 1248.6063 1269.0740 1273.9758 1297.2936 1305.5414 1317.1360 1320.2956 1326.3063 1337.7666 1358.4513 1404.4633 1425.6735 1470.5329 1471.9145 1476.2264 1481.6366 1484.8772 1487.1478 1493.8162 1494.3809 1500.6580 1515.4318 1518.2640 1594.5745 1607.9799 1612.8986 1619.8339 1645.0934 1648.0136 1679.8150 1731.4631 2337.4572 3012.2610 3048.1207 3082.2856 3129.5605 3129.7479 3145.3346 3155.1678 3165.6041 3168.3069 3175.4104 3180.5410 3187.7815 3190.7517 3197.8624 3199.3238 3204.5480 3231.3966 6.5584 5.1371 6.9671 5.9750 5.7438 4.8580 6.0466 3.2460 5.4406 3.6037 2.5743 3.6586 4.0893 4.6632 1.4826 3.3688 1.9190 3.9529 5.5710 9.9612 6.1442 4.8572 7.1439 6.1128 5.9557 3.9586 4.5151 6.0559 4.5602 7.0884 4.3351 5.6883 4.4770 2.9772 4.0890 8.2331 5.1659 4.6524 4.9670 7.1167 6.6707 8.1717 6.0061 6.1392 5.2354 4.8885 10.8788 6.0107 2.8780 1.9798 2.2709 2.6536 1.8709 5.9985 4.1451 5.1543 4.3194 1.8346 1.7478 2.6228 2.4865 6.2683 1.4857 1.4057 1.3823 1.4620 1.3207 6.4007 4.5059 1.4718 3.8657 4.6647 2.1632 2.5698 2.1615 1.8713 2.3613 1.2785 1.9483 1.2932 1.1350 1.1596 1.5208 2.5169 3.1078 2.3913 3.4298 4.4560 3.4771 1.6344 2.3805 4.4294 4.7047 7.0771 3.1741 1.6611 11.4560 1.4414 1.6961 1.2776 1.9048 1.5799 1.1679 1.8316 1.0539 1.0538 1.0509 2.6819 2.6817 7.3322 6.2229 6.7272 7.4663 6.3150 6.4525 5.2461 11.1806 12.6766 1.0344 1.0310 1.1065 1.1006 1.0938 1.1014 1.1074 1.0917 1.0861 1.0870 1.0900 1.0907 1.0940 1.0972 1.0946 1.0969 1.0940 0.0007 0.0012 0.0027 0.0043 0.0076 0.0074 0.0125 0.0106 0.0191 0.0146 0.0145 0.0289 0.0409 0.0518 0.0192 0.0489 0.0306 0.0755 0.1361 0.2894 0.2049 0.1711 0.3006 0.3439 0.3522 0.2712 0.3333 0.4963 0.3963 0.6500 0.4067 0.6684 0.5762 0.3968 0.5664 1.2176 0.8246 0.8074 0.9748 1.4491 1.4580 1.8779 1.3990 1.5446 1.3836 1.3224 3.1049 1.9373 0.9797 0.6880 0.7930 0.9451 0.6736 2.2510 1.6457 2.1665 1.8756 0.8112 0.8055 1.2253 1.1745 3.1394 0.7907 0.7718 0.7673 0.8415 0.7741 3.7708 2.6667 0.8728 2.3497 3.0448 1.4256 1.7264 1.6086 1.4135 1.8640 1.0369 1.5843 1.0535 0.9470 0.9684 1.3036 2.1787 2.7218 2.1253 3.1504 4.2283 3.3250 1.6207 2.3906 4.5275 4.8320 7.3349 3.3468 1.8061 13.3139 1.7261 2.1610 1.6308 2.4457 2.0435 1.5172 2.3866 1.3856 1.3866 1.3944 3.6288 3.6421 10.9843 9.4799 10.3110 11.5424 10.0695 10.3252 8.7218 19.7489 40.8075 5.5298 5.6437 6.1934 6.3509 6.3124 6.4197 6.4956 6.4454 6.4237 6.4577 6.4967 6.5306 6.5620 6.6111 6.6010 6.6366 6.7307 1.8837 1.8004 0.7089 1.3515 3.5264 1.9983 0.1818 2.3199 0.9354 1.0310 0.5811 0.5723 1.0041 3.9704 2.5742 3.2413 2.8390 9.7918 0.9875 2.8397 0.9755 1.4383 1.6898 2.2574 3.1958 2.4575 9.2978 6.8301 10.2462 1.7413 0.7459 5.9425 6.2645 3.0410 6.6354 0.0923 4.2205 3.6036 4.3024 0.0657 3.5935 1.3219 1.1497 9.4922 2.0402 3.9504 1.9137 3.5974 20.7148 17.6427 12.9137 5.4969 40.6948 29.6370 3.0043 18.4041 13.9067 36.3331 0.4601 7.3810 13.6903 7.1677 10.2279 0.1012 1.9745 2.0812 0.3591 32.4892 11.2381 2.1496 88.1534 47.3235 6.8752 16.4131 25.5179 38.2332 175.4688 3.8480 287.3548 4.0173 1.8085 1.5981 10.2366 99.9293 216.4000 177.3133 250.8244 72.4970 47.1236 38.8547 99.0018 128.9362 20.0116 0.6133 191.3478 32.7362 223.8586 32.1286 142.5857 37.7623 167.3119 10.4466 28.3646 32.8343 22.1020 6.1288 16.9322 69.3684 35.2954 265.4016 68.5702 44.5486 418.1848 6.3844 22.7948 204.0710 313.8322 40.3545 69.2512 41.2141 24.2184 5.1544 9.3678 12.8172 12.3014 17.4044 0.8383 1.3404 10.0500 6.0444 11.8393 7.6904 6.2535 3.1156 4.1770 -0.02 0.00 0.01 -0.02 -0.03 0.01 0.08 -0.05 -0.10 0.14 0.01 -0.06 0.09 -0.10 -0.00 -0.01 -0.07 0.02 -0.01 -0.09 0.02 -0.17 -0.06 0.22 0.01 0.01 -0.00 -0.03 0.02 0.01 0.06 -0.01 -0.02 -0.00 0.02 0.00 -0.07 0.03 0.03 -0.05 0.04 0.02 -0.08 0.05 0.03 -0.02 -0.04 0.01 0.08 -0.05 -0.04 0.09 0.02 -0.03 -0.02 -0.03 0.01 -0.02 -0.05 0.02 -0.03 0.03 -0.00 -0.09 0.04 0.07 0.01 0.09 -0.09 -0.11 0.11 0.05 -0.00 0.16 -0.11 -0.06 0.17 -0.04 -0.01 -0.10 0.02 0.10 -0.09 -0.10 0.20 0.03 -0.06 -0.14 -0.02 0.15 0.03 0.02 -0.00 -0.10 0.03 0.04 -0.05 0.05 0.02 -0.12 0.06 0.05 0.08 0.06 -0.01 -0.02 0.00 0.01 0.06 0.08 -0.14 -0.15 0.11 0.10 0.03 0.20 -0.18 -0.07 0.22 -0.06 -0.01 -0.13 0.03 0.10 -0.10 -0.07 0.12 -0.13 -0.10 0.11 -0.08 -0.14 0.23 0.03 -0.09 0.20 0.03 -0.07 0.21 0.06 -0.02 -0.01 -0.04 -0.01 0.02 -0.07 0.03 -0.08 0.04 -0.02 0.15 -0.06 0.04 -0.01 0.05 -0.02 -0.03 0.03 -0.00 -0.02 0.02 0.02 -0.11 -0.03 -0.20 0.02 0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.04 -0.01 -0.02 0.01 -0.04 -0.00 0.05 -0.02 -0.02 0.04 -0.04 -0.01 -0.02 -0.00 -0.02 0.03 -0.01 0.10 -0.04 0.04 0.00 -0.06 0.01 -0.00 -0.03 0.02 0.01 -0.03 0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.14 -0.05 0.04 -0.02 0.03 0.02 0.16 -0.01 0.05 0.08 -0.03 0.05 0.01 -0.14 0.09 -0.05 0.26 -0.12 0.05 -0.08 -0.02 -0.13 0.03 0.05 0.01 -0.04 -0.01 -0.05 -0.00 0.07 -0.03 -0.04 0.05 -0.06 0.14 -0.05 0.05 0.01 -0.10 0.01 0.07 -0.04 0.20 -0.08 0.06 -0.08 0.06 0.03 0.23 -0.02 0.08 0.09 -0.05 0.10 0.01 -0.12 0.14 -0.08 -0.17 0.06 -0.04 -0.19 0.09 -0.05 0.30 -0.14 0.06 0.27 -0.16 -0.02 0.28 -0.10 0.13 -0.00 -0.07 -0.03 -0.03 0.21 -0.05 0.05 -0.09 -0.02 0.10 -0.08 -0.00 -0.08 -0.09 -0.05 -0.01 -0.04 -0.04 -0.03 0.09 -0.04 0.19 0.19 0.01 -0.06 -0.03 0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 -0.12 -0.00 0.04 -0.07 -0.03 -0.00 -0.16 0.01 0.05 -0.13 -0.00 0.03 -0.01 -0.01 -0.04 -0.02 -0.08 -0.03 0.04 -0.05 0.00 -0.02 0.07 -0.05 -0.03 0.12 -0.05 -0.01 0.12 -0.00 0.07 0.08 0.04 -0.07 0.06 0.02 0.09 -0.01 0.10 -0.05 -0.04 0.08 0.03 -0.07 0.13 -0.02 0.01 -0.04 0.06 -0.12 -0.03 0.18 -0.10 0.00 0.13 0.14 0.02 -0.14 0.01 0.06 -0.06 -0.04 -0.02 -0.20 0.03 0.08 -0.16 0.01 0.04 0.04 -0.04 0.02 -0.02 0.09 -0.05 -0.13 0.08 -0.01 0.15 -0.04 0.13 -0.10 -0.08 0.10 0.04 -0.14 0.18 -0.02 -0.02 -0.03 0.04 -0.17 -0.06 0.03 -0.10 -0.03 0.12 -0.13 -0.02 0.23 -0.13 -0.00 0.17 -0.14 -0.04 0.20 -0.06 0.06 -0.04 -0.02 0.00 -0.03 -0.04 0.06 0.07 -0.04 0.06 0.03 -0.08 0.03 0.03 -0.01 0.00 -0.09 0.23 0.01 -0.07 0.22 0.03 0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.06 -0.03 -0.05 -0.00 -0.03 -0.03 0.07 -0.03 -0.07 0.03 -0.03 -0.06 -0.05 0.06 0.02 0.04 -0.03 0.02 0.01 -0.05 -0.00 -0.02 -0.04 0.04 -0.04 0.05 0.04 -0.03 -0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.01 -0.02 -0.08 -0.04 -0.02 -0.14 -0.02 -0.02 -0.15 -0.10 0.30 0.01 0.09 -0.03 0.08 0.08 -0.15 0.05 0.00 -0.02 0.07 0.08 -0.03 -0.06 -0.03 -0.02 -0.02 0.10 -0.03 -0.09 0.04 -0.03 -0.07 -0.01 -0.06 -0.02 0.00 -0.18 0.05 -0.05 -0.01 -0.06 -0.01 -0.03 -0.08 -0.05 -0.01 -0.20 -0.02 -0.01 -0.21 -0.13 0.44 0.00 0.08 -0.07 0.06 0.08 0.02 0.07 0.13 -0.04 0.12 0.10 -0.17 0.08 0.08 -0.19 -0.02 0.09 -0.15 0.08 -0.03 -0.03 0.01 -0.05 0.08 -0.00 -0.18 0.02 -0.12 0.01 0.00 0.00 0.33 -0.10 0.26 -0.02 -0.05 0.02 -0.03 0.01 0.01 0.07 0.08 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.03 0.05 0.01 -0.01 -0.00 -0.01 -0.03 0.06 0.01 -0.05 0.04 0.00 -0.05 -0.02 -0.02 0.02 0.08 -0.04 0.07 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.03 0.03 0.01 -0.04 0.03 -0.01 0.00 0.02 -0.02 -0.08 0.00 -0.01 0.01 -0.02 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1354,1.6464,1.1836;-2.0754,1.0006,-.9365;1.3491,-3.0576,-.5258;1.9578,-2.2725,1.9921;1.0904,-1.3274,-1.945;.2312,1.5219,2.3723;-1.9097,1.2161,1.3661;-2.1894,-2.3364,.381;3.0458,.2033,-.5539;2.8765,1.4758,.0105;2.4005,-1.0108,.0127;3.8273,.1243,-1.7146;3.4789,2.6095,-.5218;4.4334,1.2485,-2.2637;4.2658,2.4964,-1.6636;.7898,1.4871,1.1583;1.5511,-1.792,-.9205;2.5287,-1.2603,1.335;.0557,1.3054,-.01;-1.3144,1.1726,.1824;-3.4256,.7296,-.8094;-3.8714,-.5235,-.3617;-4.3318,1.6922,-1.2276;-5.2481,-.7865,-.3266;-5.6968,1.4171,-1.1934;-6.1561,.1807,-.74;-1.0882,1.3855,2.4062;.4521,-3.8364,-1.3411;1.9974,-2.1774,3.423;-2.9379,-1.5211,.0506;3.9528,-.8421,-2.1879;3.3161,3.5626,-.0337;5.0363,1.1512,-3.1589;4.7381,3.3767,-2.0836;3.1135,-.5731,1.9435;.4952,1.2222,-.9925;-3.9527,2.6453,-1.5736;-5.5896,-1.7526,.0236;-6.4023,2.1723,-1.5196;-7.218,-.0307,-.7116;-1.5546,1.4136,3.3861;-.5455,-3.3987,-1.3208;.8163,-3.8856,-2.3689;.4398,-4.8247,-.8866;1.5093,-3.0751,3.7969;1.4547,-1.2909,3.7632;3.0314,-2.1442,3.7821; Gaussian 16 28-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1354,1.6464,1.1836;-2.0754,1.0006,-.9365;1.3491,-3.0576,-.5258;1.9578,-2.2725,1.9921;1.0904,-1.3274,-1.945;.2312,1.5219,2.3723;-1.9097,1.2161,1.3661;-2.1894,-2.3364,.381;3.0458,.2033,-.5539;2.8765,1.4758,.0105;2.4005,-1.0108,.0127;3.8273,.1243,-1.7146;3.4789,2.6095,-.5218;4.4334,1.2485,-2.2637;4.2658,2.4964,-1.6636;.7898,1.4871,1.1583;1.5511,-1.792,-.9205;2.5287,-1.2603,1.335;.0557,1.3054,-.01;-1.3144,1.1726,.1824;-3.4256,.7296,-.8094;-3.8714,-.5235,-.3617;-4.3318,1.6922,-1.2276;-5.2481,-.7865,-.3266;-5.6968,1.4171,-1.1934;-6.1561,.1807,-.74;-1.0882,1.3855,2.4062;.4521,-3.8364,-1.3411;1.9974,-2.1774,3.423;-2.9379,-1.5211,.0506;3.9528,-.8421,-2.1879;3.3161,3.5626,-.0337;5.0363,1.1512,-3.1589;4.7381,3.3767,-2.0836;3.1135,-.5731,1.9435;.4952,1.2222,-.9925;-3.9527,2.6453,-1.5736;-5.5896,-1.7526,.0236;-6.4023,2.1723,-1.5196;-7.218,-.0307,-.7116;-1.5546,1.4136,3.3861;-.5455,-3.3987,-1.3208;.8163,-3.8856,-2.3689;.4398,-4.8247,-.8866;1.5093,-3.0751,3.7969;1.4547,-1.2909,3.7632;3.0314,-2.1442,3.7821; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/gas/ #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 azoxystrobin_Z CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 792 A 762 A 762 1216 792 105 105 2872.3076454614 47 47 47 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 -0.0533425344 0.000000 4.758444 0.000000 5.066376 5.325900 0.000000 4.005372 5.962942 2.706815 0.000000 4.441093 4.056988 2.252712 4.140804 0.000000 2.248265 4.066974 5.533547 4.185991 5.243600 0.000000 4.072056 2.318618 5.697716 5.245923 5.141368 2.385241 0.000000 5.933873 3.589529 3.723306 4.449566 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5.056967 7.258600 6.281189 7.288724 6.427061 2.649667 4.852079 5.752296 6.052647 6.459583 6.107994 7.675787 7.110085 8.480687 8.234252 7.362923 1.091570 6.152942 5.053614 4.374139 8.196167 6.618299 8.258459 5.903115 5.299685 8.125810 7.163122 9.461906 9.064050 8.174504 1.786088 0.000000 7.002621 6.345376 2.019824 4.135894 3.711441 7.137472 6.862019 3.835531 5.673058 6.814613 4.381656 6.054207 8.039745 7.397950 8.297026 6.644032 3.230101 4.690841 6.204373 6.339437 6.767456 6.112536 8.084261 6.998139 8.758646 8.281444 7.193342 1.087928 5.292188 4.816781 5.467727 8.907735 7.874233 9.336563 5.764994 6.048098 8.692979 6.827954 9.806824 9.036339 7.819893 1.786858 1.794691 0.000000 5.432720 7.201885 4.325638 2.025442 6.016538 4.979506 6.001125 5.088637 5.660203 6.075896 4.401763 6.781272 7.405788 7.998390 8.273858 5.319141 4.888933 3.223914 5.982782 6.251508 7.749052 7.263405 9.060432 8.240377 9.849488 9.483816 5.345831 5.300549 1.088064 6.018886 6.839196 7.873789 8.870456 9.307546 3.502637 6.514113 9.560278 8.147503 10.880918 10.284004 5.450251 5.524265 6.257285 5.112738 0.000000 3.968075 6.308736 4.639807 2.086439 5.719899 3.367962 4.832248 5.080531 4.837478 4.874279 3.878039 6.135006 6.137736 7.186383 7.189978 3.865803 4.711412 2.655299 4.788989 5.153556 6.986353 6.780232 8.203083 7.868216 9.112973 8.964888 3.933267 5.791246 1.093705 5.755964 6.469742 6.437143 8.167473 8.170153 2.564761 5.463798 8.556572 7.988786 10.081387 9.840098 4.063568 5.855848 6.688986 5.927827 1.785412 0.000000 4.682316 7.631188 4.714092 2.091229 6.101993 4.823770 6.445432 6.233868 4.930710 5.230039 3.986405 5.999477 6.428247 7.073040 7.260501 5.009500 4.942693 2.650035 5.927408 6.545656 8.428197 8.212619 9.697013 9.342133 10.659335 10.500729 5.596661 5.980299 1.095100 7.067158 6.179478 6.870854 7.940913 8.234036 2.419819 6.368862 10.020011 9.412871 11.650543 11.389039 5.817761 6.356735 6.765662 5.974873 1.784256 1.792875 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1603,-1.4688,1.4397;2.0987,-1.1543,-.6591;-1.3869,2.8488,-1.0957;-2.0546,2.5346,1.5086;-1.0674,.8899,-2.1611;-.2912,-1.0921,2.631;1.8725,-.9411,1.6386;2.1341,2.3709,.0165;-3.0408,-.3898,-.558;-2.871,-1.5321,.2374;-2.4267,.9196,-.2116;-3.791,-.5416,-1.7321;-3.444,-2.7555,-.0892;-4.3675,-1.7587,-2.077;-4.2007,-2.8702,-1.2511;-.8167,-1.2933,1.4184;-1.5619,1.5286,-1.2527;-2.5944,1.4081,1.0375;-.0531,-1.319,.2552;1.3095,-1.1287,.4532;3.4414,-.8407,-.5514;3.8588,.4814,-.3339;4.3709,-1.8482,-.7605;5.2306,.7705,-.3144;5.7308,-1.5476,-.7445;6.1617,-.2406,-.5181;1.0249,-.9287,2.6715;-.4777,3.4782,-2.0193;-2.1324,2.7063,2.9307;2.9017,1.5217,-.1377;-3.9157,.3177,-2.38;-3.2827,-3.5982,.5718;-4.9467,-1.8401,-2.9893;-4.6501,-3.8214,-1.5114;-3.187,.8357,1.7488;-.4663,-1.4275,-.7362;4.0135,-2.8555,-.9322;5.5501,1.7907,-.1419;6.4545,-2.3378,-.9069;7.2197,-.009,-.5033;1.4645,-.766,3.6507;.5243,3.0695,-1.8933;-.8142,3.3292,-3.047;-.4905,4.5338,-1.7567;-1.6662,3.6663,3.1428;-1.5881,1.9081,3.4433;-3.1754,2.7223,3.2642; 0.2421679 0.1119515 0.1019115 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= 762 RedAO= T EigKep= 1.03D-06 NBF= 762 NBsUse= 757 1.00D-06 EigRej= 9.48D-07 NBFU= 757 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= 788 788 788 788 788 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.32962058345 -1389.32962058321 0.000000000239 -1389.32962058 2 1.383850366985e+03 -8.987025699228e+03 3.341591408733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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. PT817.600S 2022-04-28T17:17:17.000 -19.19219 -19.18200 -19.17062 -19.15509 -19.09772 -14.32316 -14.32121 -14.32077 -10.29499 -10.29342 -10.29277 -10.27155 -10.25340 -10.24966 -10.24614 -10.23397 -10.23236 -10.21948 -10.21302 -10.20855 -10.20761 -10.20344 -10.20270 -10.20026 -10.19163 -10.18729 -10.18643 -10.18586 -10.18391 -10.18203 -1.12133 -1.10975 -1.09891 -1.08705 -1.00841 -0.99758 -0.92352 -0.90632 -0.89040 -0.87268 -0.81919 -0.81411 -0.79920 -0.77753 -0.76180 -0.75815 -0.72744 -0.70292 -0.69088 -0.68507 -0.66420 -0.64620 -0.62696 -0.62386 -0.61342 -0.58516 -0.56491 -0.56122 -0.55350 -0.53348 -0.53150 -0.51875 -0.51724 -0.50047 -0.49656 -0.49290 -0.48365 -0.47984 -0.47411 -0.47047 -0.46447 -0.46349 -0.45877 -0.45255 -0.44064 -0.43572 -0.42850 -0.41969 -0.41880 -0.40985 -0.40743 -0.40014 -0.39227 -0.39173 -0.37667 -0.37610 -0.37143 -0.37022 -0.36606 -0.36183 -0.35538 -0.35466 -0.34733 -0.33515 -0.31923 -0.29611 -0.29293 -0.28708 -0.28364 -0.28336 -0.27500 -0.27089 -0.26624 -0.25779 -0.23090 -0.06815 -0.04915 -0.04039 -0.03396 -0.02932 -0.02147 -0.01575 -0.00510 0.00403 0.00884 0.01349 0.01731 0.02043 0.02130 0.02719 0.03022 0.03420 0.03826 0.03917 0.04307 0.04780 0.05029 0.05253 0.05389 0.05786 0.06015 0.06374 0.06483 0.06753 0.07236 0.07298 0.07696 0.07934 0.08279 0.08694 0.09197 0.09548 0.10005 0.10356 0.10601 0.10723 0.11040 0.11398 0.11738 0.11898 0.12345 0.12474 0.12547 0.12715 0.13051 0.13409 0.13675 0.13806 0.14022 0.14442 0.14488 0.14782 0.15095 0.15434 0.15642 0.15860 0.16081 0.16340 0.16629 0.16961 0.17134 0.17193 0.17606 0.17811 0.17974 0.18163 0.18446 0.18784 0.19251 0.19305 0.19403 0.19656 0.20097 0.20255 0.20460 0.20638 0.20683 0.20853 0.21113 0.21231 0.21699 0.21866 0.21989 0.22368 0.22538 0.22616 0.23174 0.23329 0.23561 0.23759 0.23852 0.24217 0.24401 0.24948 0.25146 0.25296 0.25484 0.25671 0.25820 0.26260 0.26629 0.26735 0.27222 0.27342 0.27562 0.27687 0.27843 0.28377 0.28420 0.28819 0.28866 0.29304 0.29312 0.29574 0.30150 0.30251 0.30581 0.30889 0.31100 0.31358 0.31969 0.31985 0.32150 0.32278 0.32732 0.33168 0.33481 0.33730 0.34039 0.34327 0.34998 0.35269 0.35412 0.35658 0.35965 0.36184 0.36431 0.36748 0.37298 0.37691 0.38066 0.38583 0.38981 0.39483 0.39941 0.40191 0.40374 0.41292 0.41904 0.42070 0.42489 0.42792 0.43364 0.43800 0.44000 0.44890 0.45475 0.45855 0.46437 0.46793 0.47331 0.48159 0.48618 0.49612 0.50087 0.50289 0.51236 0.51665 0.51871 0.52367 0.52688 0.53042 0.53229 0.54058 0.54191 0.54501 0.55061 0.55590 0.55964 0.56457 0.56739 0.57414 0.57835 0.58233 0.58647 0.59367 0.59423 0.60108 0.60548 0.60766 0.62179 0.62239 0.62956 0.63544 0.63949 0.64541 0.64813 0.65221 0.65803 0.66188 0.66410 0.67328 0.67587 0.67859 0.68243 0.68410 0.68695 0.69151 0.69836 0.70055 0.70117 0.70828 0.71230 0.71433 0.71588 0.72205 0.72512 0.73385 0.73454 0.73724 0.74291 0.74940 0.75432 0.75807 0.76203 0.76834 0.77529 0.78127 0.78334 0.78872 0.79155 0.79394 0.79890 0.81213 0.81412 0.81643 0.81844 0.82513 0.83151 0.83347 0.83873 0.84175 0.84437 0.85225 0.86417 0.86538 0.87665 0.88066 0.89325 0.89965 0.90484 0.91205 0.91694 0.92556 0.93288 0.93763 0.94175 0.94518 0.95365 0.95615 0.96886 0.97224 0.97827 0.98794 0.98816 1.00660 1.00730 1.00934 1.01624 1.02003 1.02478 1.02675 1.03672 1.04205 1.04207 1.05046 1.06127 1.06227 1.06878 1.07109 1.07479 1.07728 1.07911 1.09123 1.09621 1.10327 1.11225 1.11427 1.12388 1.13077 1.13266 1.14097 1.15646 1.16459 1.16625 1.17741 1.18063 1.18695 1.19302 1.19897 1.21184 1.21913 1.22506 1.23986 1.25278 1.26941 1.27431 1.28761 1.29543 1.30192 1.30981 1.31491 1.32402 1.33360 1.34033 1.34731 1.35788 1.36249 1.37444 1.38668 1.39172 1.40880 1.41676 1.42486 1.43418 1.43737 1.44576 1.44821 1.46342 1.47075 1.47888 1.48447 1.48623 1.49023 1.50287 1.50794 1.50950 1.51312 1.52052 1.52869 1.53459 1.54275 1.54682 1.54886 1.55269 1.56468 1.56963 1.57148 1.57799 1.58579 1.59806 1.60731 1.61449 1.62232 1.62714 1.63642 1.64374 1.64874 1.65520 1.65870 1.66943 1.67222 1.67805 1.68629 1.69348 1.70729 1.71364 1.71616 1.72214 1.72759 1.73411 1.73582 1.74585 1.75226 1.75552 1.76101 1.76985 1.77509 1.78173 1.78908 1.79470 1.80774 1.81543 1.81891 1.82411 1.82566 1.84685 1.85005 1.85940 1.86397 1.88323 1.88471 1.88951 1.90025 1.90537 1.91382 1.92815 1.93346 1.93582 1.94242 1.94314 1.94694 1.95527 1.96183 1.97174 1.97348 1.98425 1.99449 2.00186 2.01132 2.02438 2.02823 2.03470 2.03695 2.04109 2.04493 2.05172 2.06413 2.08407 2.10044 2.10519 2.10755 2.12244 2.13744 2.14815 2.15454 2.15924 2.16388 2.16898 2.18541 2.19649 2.21855 2.22284 2.23714 2.24012 2.24641 2.25515 2.28738 2.29726 2.30979 2.32192 2.33124 2.33714 2.34776 2.37711 2.38555 2.40605 2.41126 2.41677 2.42267 2.42859 2.44058 2.45864 2.46552 2.48586 2.49709 2.50468 2.52041 2.53810 2.54632 2.55193 2.56429 2.56774 2.58430 2.58984 2.61607 2.62528 2.63427 2.63998 2.66314 2.66757 2.67370 2.67471 2.69073 2.69655 2.70285 2.70414 2.71248 2.71586 2.72848 2.73556 2.73822 2.74166 2.74646 2.75719 2.76831 2.77213 2.77973 2.78483 2.79346 2.80184 2.80731 2.80862 2.81916 2.82688 2.83217 2.83617 2.84177 2.84526 2.85179 2.86152 2.86546 2.87841 2.88274 2.89221 2.90463 2.90949 2.92111 2.92997 2.93237 2.94463 2.97263 2.98634 2.99553 3.00915 3.01170 3.02618 3.03426 3.04392 3.05294 3.06772 3.07697 3.07805 3.10294 3.11046 3.11211 3.11576 3.12725 3.12844 3.14696 3.15428 3.15866 3.17372 3.18756 3.19846 3.21131 3.22744 3.24800 3.25783 3.26186 3.26904 3.31300 3.32137 3.33096 3.35162 3.37146 3.37855 3.38327 3.39522 3.41162 3.41414 3.41937 3.43800 3.50206 3.52528 3.53418 3.55274 3.56760 3.58371 3.59399 3.60070 3.62946 3.64162 3.67885 3.71799 3.74349 3.76341 3.78039 3.80273 3.81387 3.83862 3.87344 3.88427 3.89594 3.97207 3.97945 3.99167 4.01184 4.01443 4.03249 4.03409 4.05574 4.08298 4.09849 4.11139 4.12210 4.14560 4.17344 4.17668 4.18664 4.20113 4.23106 4.29284 4.33613 4.42495 4.46976 4.59260 4.66606 4.81799 4.83987 4.92891 5.05818 5.08893 5.15042 5.15864 5.19386 5.26362 5.29806 5.37716 5.43891 5.47494 5.48658 5.67116 5.79176 5.87671 5.92517 5.98204 23.55540 23.59911 23.74632 23.79634 23.87995 23.90897 23.91768 23.92823 23.93616 23.94591 23.94768 23.96248 23.97903 24.02292 24.04519 24.07144 24.09278 24.10981 24.16403 24.17726 24.19858 24.47336 35.64614 35.69650 35.90570 49.93766 49.94848 49.97282 49.99659 50.05967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.031776 0.072773 0.054786 0.011407 -0.155253 -0.004930 0.071746 -0.076131 1.178440 -0.503190 0.604875 -0.344877 -0.043728 -0.157736 -0.268927 -0.558470 -1.052581 -0.338861 -0.040576 -0.391657 -0.770231 2.103434 0.119650 -0.025601 -0.172603 -0.074278 0.102246 -0.159576 -0.248227 -1.437924 0.131411 0.129753 0.126849 0.131070 0.149139 0.206487 0.137127 0.140810 0.140746 0.137318 0.134459 0.195033 0.150616 0.146311 0.164114 0.171265 0.145266 0.00000 1.9738 -1.1141 0.4952 2.3200 -138.7033 -162.4484 -171.3102 -3.6332 -2.5934 7.4532 18.7840 -4.9611 -13.8229 -3.6332 -2.5934 7.4532 154.4741 -0.3359 25.9950 -12.5189 -20.2358 -35.6328 -35.0048 49.2103 -11.0914 -18.7870 -8749.1213 -3260.2382 -2290.4910 -77.1718 -73.8175 -32.3375 2.2239 54.5591 77.6687 -2039.7601 -2015.5144 -868.3117 142.8366 -39.7387 -73.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-04-28T00:00:00.000 0 Wavefunction azoxystrobin_Z CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3296206 RMSD=8.036e-09 Dipole=-0.7732962,0.4767431,0.088556 Quadrupole=13.7601532,-5.8831296,-7.8770236,-2.369509,2.915954,-6.4598668 PG=C01 [X(C22H17N3O5)] 0 2.1354400387 1.6464182113 1.1835500695 0 -2.0753752247 1.0006305607 -0.9365402229 0 1.3490947181 -3.057630615 -0.5257632689 0 1.957782208 -2.272461184 1.9921433885 0 1.0904490924 -1.3274106538 -1.944970956 0 0.2312051736 1.5218700535 2.3722778829 0 -1.9097028226 1.2161379424 1.3660885651 0 -2.1893556551 -2.3364076927 0.3809963925 0 3.0458394721 0.2033283495 -0.5538520688 0 2.8765489734 1.4757686835 0.010502912 0 2.4004644718 -1.0108190649 0.0126879405 0 3.8273305236 0.1242583487 -1.7146159074 0 3.4788513164 2.609547821 -0.5218302259 0 4.4334028649 1.2485356778 -2.263658516 0 4.2658147396 2.4963667669 -1.6636241063 0 0.7898258536 1.4870598603 1.1583095978 0 1.5510841824 -1.7920082527 -0.9204934748 0 2.5286726393 -1.2603014235 1.3349652143 0 0.0557141265 1.3053557148 -0.0099687279 0 -1.3144396726 1.1726018105 0.1823951748 0 -3.4256458451 0.7295830507 -0.8094214717 0 -3.8714315141 -0.523517939 -0.3616948014 0 -4.3318207681 1.6921815864 -1.2275761942 0 -5.2481329211 -0.7865106607 -0.326556827 0 -5.6968268665 1.4171416703 -1.1934341217 0 -6.1560934793 0.1807120736 -0.7400286803 0 -1.0881959924 1.3854536314 2.4062069646 0 0.4520550146 -3.8363634369 -1.3410765843 0 1.9974044036 -2.1774115641 3.4230015212 0 -2.9378734583 -1.5211035276 0.0506301525 0 3.9528400604 -0.8421045394 -2.1879017166 0 3.3160699232 3.5625890931 -0.0336615701 0 5.036314437 1.1512395292 -3.1589354523 0 4.7381358123 3.3766696376 -2.0835693162 0 3.1135382549 -0.5730900124 1.9435465138 0 0.4951518062 1.2221684793 -0.9925283086 0 -3.9526929194 2.6453057552 -1.5735836414 0 -5.5896391544 -1.7526290574 0.0236298255 0 -6.4022602181 2.172314136 -1.5196473951 0 -7.2179687346 -0.0306978225 -0.7116016742 0 -1.5546445697 1.4135810915 3.3860904375 0 -0.5454860329 -3.3987383742 -1.3207938609 0 0.8163493911 -3.8855840299 -2.3688854029 0 0.4398289162 -4.8247490609 -0.8866180847 0 1.5093366754 -3.0751280225 3.7968704571 0 1.4547275235 -1.2908690472 3.7631995295 0 3.0314031384 -2.1441778897 3.7821491656 Gaussian 16 28-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1354,1.6464,1.1836;-2.0754,1.0006,-.9365;1.3491,-3.0576,-.5258;1.9578,-2.2725,1.9921;1.0904,-1.3274,-1.945;.2312,1.5219,2.3723;-1.9097,1.2161,1.3661;-2.1894,-2.3364,.381;3.0458,.2033,-.5539;2.8765,1.4758,.0105;2.4005,-1.0108,.0127;3.8273,.1243,-1.7146;3.4789,2.6095,-.5218;4.4334,1.2485,-2.2637;4.2658,2.4964,-1.6636;.7898,1.4871,1.1583;1.5511,-1.792,-.9205;2.5287,-1.2603,1.335;.0557,1.3054,-.01;-1.3144,1.1726,.1824;-3.4256,.7296,-.8094;-3.8714,-.5235,-.3617;-4.3318,1.6922,-1.2276;-5.2481,-.7865,-.3266;-5.6968,1.4171,-1.1934;-6.1561,.1807,-.74;-1.0882,1.3855,2.4062;.4521,-3.8364,-1.3411;1.9974,-2.1774,3.423;-2.9379,-1.5211,.0506;3.9528,-.8421,-2.1879;3.3161,3.5626,-.0337;5.0363,1.1512,-3.1589;4.7381,3.3767,-2.0836;3.1135,-.5731,1.9435;.4952,1.2222,-.9925;-3.9527,2.6453,-1.5736;-5.5896,-1.7526,.0236;-6.4023,2.1723,-1.5196;-7.218,-.0307,-.7116;-1.5546,1.4136,3.3861;-.5455,-3.3987,-1.3208;.8163,-3.8856,-2.3689;.4398,-4.8247,-.8866;1.5093,-3.0751,3.7969;1.4547,-1.2909,3.7632;3.0314,-2.1442,3.7821; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/gas/ #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 azoxystrobin_Z CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 792 A 762 A 762 1216 792 105 105 2872.3076454614 47 47 47 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 -0.0533425344 0.000000 4.758444 0.000000 5.066376 5.325900 0.000000 4.005372 5.962942 2.706815 0.000000 4.441093 4.056988 2.252712 4.140804 0.000000 2.248265 4.066974 5.533547 4.185991 5.243600 0.000000 4.072056 2.318618 5.697716 5.245923 5.141368 2.385241 0.000000 5.933873 3.589529 3.723306 4.449566 4.145518 4.970978 3.697187 0.000000 2.435139 5.197017 3.676083 3.714229 2.846388 4.268835 5.410116 5.893341 0.000000 1.398000 5.064010 4.813773 4.338232 3.856403 3.546541 4.981288 6.350854 1.402234 0.000000 2.915830 4.998010 2.363207 2.388714 2.376720 4.085078 5.036722 4.791585 1.487155 2.531754 0.000000 3.684946 6.017920 4.204693 4.793698 3.106594 5.620332 6.602764 6.829860 1.401554 2.388849 2.511558 0.000000 2.375015 5.797416 6.054155 5.698046 4.819693 4.483984 5.877274 7.576684 2.445080 1.389821 3.815191 2.778640 0.000000 4.161994 6.647322 5.574613 6.052930 4.232304 6.262993 7.308290 7.981663 2.437464 2.765364 3.797272 1.390241 2.407797 0.000000 3.656133 6.555652 6.375647 6.436876 4.978291 5.789320 6.996797 8.318979 2.824528 2.402994 4.311601 2.412834 1.391336 1.394708 0.000000 1.355253 3.582511 4.878842 4.024102 4.200234 1.336783 2.721034 4.909037 3.109511 2.381596 3.185279 4.397427 3.363585 5.004240 4.589609 0.000000 4.073236 4.577149 1.341049 2.979881 1.215561 4.854504 5.123909 3.997641 2.519938 3.647188 1.484093 3.079611 4.821713 4.399632 5.129539 3.956416 0.000000 2.937104 5.609707 2.843256 1.335016 3.582035 3.754311 5.082607 4.932327 2.444853 3.059624 1.351701 3.592139 4.396164 4.782505 5.110945 3.256192 2.515052 0.000000 2.421997 2.343701 4.579796 4.519634 3.427298 2.398494 2.400908 4.296002 3.232820 2.826052 3.295912 4.304173 3.698755 4.924074 4.677396 1.391693 3.557928 3.808801 0.000000 3.623325 1.364043 5.048839 5.084396 4.069304 2.703071 1.325656 3.621887 4.526984 4.205454 4.312382 5.579917 5.053354 6.247130 6.024897 2.340775 4.268080 4.692222 1.389946 0.000000 5.978143 1.383061 6.100950 6.770697 5.090757 4.911567 2.695860 3.513660 6.497875 6.398963 6.135831 7.334266 7.161638 8.009292 7.937868 4.713379 5.580197 6.634150 3.618080 2.374270 0.000000 6.571066 2.424726 5.805389 6.525265 5.270035 5.337588 3.140066 2.582158 6.958007 7.047760 6.301929 7.843529 7.991771 8.702179 8.776645 5.299071 5.596874 6.662045 4.346374 3.116258 1.403370 0.000000 6.902252 2.377917 7.438149 8.102104 6.247688 5.814565 3.580554 4.838098 7.556485 7.317122 7.359900 8.322700 7.895963 8.837388 8.646166 5.653830 6.844154 7.896211 4.569755 3.370841 1.386579 2.423022 0.000000 7.919389 3.692201 6.980049 7.714249 6.564256 6.529585 4.245087 3.501276 8.355921 8.440496 7.659402 9.226063 9.366515 10.080968 10.152844 6.620491 6.898778 7.966419 5.710247 4.423923 2.419330 1.402037 2.792021 0.000000 8.188225 3.654366 8.373433 9.074917 7.359653 6.918586 4.575354 5.373111 8.849668 8.657695 8.539078 9.625630 9.277174 10.188001 10.031951 6.900163 7.931290 9.012233 5.874080 4.599785 2.403844 2.791060 1.392858 2.410163 0.000000 8.637012 4.166911 8.176835 8.906054 7.499247 7.230681 4.851770 4.829865 9.203844 9.155823 8.671852 10.031040 9.938763 10.751703 10.715944 7.318198 7.957687 9.044738 6.354869 5.027556 2.785932 2.420487 2.418721 1.389558 1.394726 0.000000 3.457575 3.506647 5.854727 4.778051 5.571254 1.326869 1.336184 4.377931 5.220117 4.633223 4.862284 6.537140 5.561450 7.232872 6.816383 2.257108 5.303678 4.607528 2.674481 2.245402 4.029157 4.364843 4.880529 5.430516 5.847897 6.085539 0.000000 6.266452 5.472482 1.440778 3.977859 2.658398 6.522917 6.199549 3.491769 4.864828 5.993637 3.689536 5.217139 7.168154 6.523687 7.399478 5.890658 2.358844 4.255542 5.325994 5.525505 6.013908 5.534137 7.311851 6.543928 8.088873 7.756660 6.609227 0.000000 4.433494 6.759666 4.097296 1.434559 5.510009 4.231804 5.568892 5.177648 4.752105 5.075802 3.626794 5.919580 6.377410 7.071726 7.270739 4.473860 4.383342 2.341630 5.261665 5.717729 7.468166 7.176526 8.755611 8.275965 9.666100 9.453629 4.821702 5.276046 0.000000 6.087299 2.842103 4.590342 5.319911 4.499703 4.969185 3.206253 1.155050 6.256507 6.541434 5.362805 7.182708 7.652735 8.207469 8.424480 4.916477 4.600784 5.621446 4.117537 3.147848 2.458292 1.427137 3.728552 2.453405 4.218152 3.725353 4.173503 4.334615 6.013368 0.000000 4.567535 6.426582 3.801414 4.847572 2.913386 6.343042 7.157976 6.823397 2.141424 3.371042 2.698320 1.083333 3.861912 2.146499 3.393849 5.160116 2.876990 3.822791 4.954046 6.117318 7.668928 8.040880 8.716676 9.387524 9.960383 10.263188 7.174949 4.683823 6.090075 7.276950 0.000000 2.558750 6.037094 6.923761 6.324290 5.702507 4.412422 5.896934 8.079593 3.410023 2.133061 4.664391 3.861232 1.083095 3.402376 2.166939 3.480018 5.707307 5.074781 3.965550 5.215394 7.353806 8.274301 7.963296 9.609684 9.337041 10.082556 5.485475 8.040921 6.828983 8.059953 4.944447 0.000000 5.245708 7.452372 6.184155 6.908886 4.815316 7.336264 8.290188 8.769556 3.412768 3.849058 4.656329 2.145318 3.392150 1.083739 2.153832 6.064985 5.081354 5.683216 5.894584 7.176143 8.792200 9.485637 9.580434 10.841914 10.914862 11.491868 8.278605 7.014002 7.977267 9.001689 2.467842 4.305948 0.000000 4.521268 7.306516 7.437243 7.500299 5.954259 6.603581 7.794985 9.311470 3.908196 3.385863 5.395281 3.397627 2.147860 2.157371 1.083686 5.446977 6.182659 6.170057 5.524060 6.828337 8.676281 9.607339 9.264682 10.961055 10.654602 11.432562 7.620313 8.423160 8.287445 9.352225 4.292509 2.501791 2.489551 0.000000 2.541749 6.139733 3.922205 2.055723 4.447747 3.588943 5.363557 5.802718 2.616182 2.826773 2.104352 3.791826 4.042366 4.770842 4.874524 3.203194 3.482779 1.088439 4.085960 5.075045 7.213648 7.355705 8.403621 8.666975 9.561600 9.679662 4.658811 5.340524 2.451202 6.411041 4.224412 4.588487 5.718890 5.870058 0.000000 2.757871 2.580663 4.389051 4.822861 2.786015 3.388423 3.368447 4.664399 2.781453 2.596428 3.102726 3.581931 3.323980 4.138392 4.036316 2.187031 3.194596 3.964226 1.079560 2.158130 3.955859 4.744726 4.855494 6.120754 6.198304 6.737021 3.753006 5.070709 5.771552 4.516568 4.200684 3.788743 5.031949 4.882126 4.324284 0.000000 6.757583 2.575869 7.856867 8.475409 6.430683 5.859773 3.854608 5.634466 7.482150 7.107439 7.499741 8.179507 7.505685 8.529582 8.220350 5.594306 7.099848 8.106881 4.506405 3.494667 2.128783 3.393630 1.082546 3.874352 2.166773 3.409400 5.062737 7.840147 9.144841 4.585509 8.662382 7.486500 9.249207 8.736446 8.524078 4.705982 0.000000 8.519142 4.566445 7.081729 7.817214 6.977090 7.079599 4.915049 3.468492 8.873035 9.060853 8.024472 9.758254 10.077878 10.709811 10.864196 7.244353 7.202975 8.238263 6.420468 5.182616 3.396795 2.147423 3.874835 1.082886 3.397084 2.154496 5.982243 6.535017 8.324626 2.661991 9.837624 10.371426 11.466127 11.722326 8.990144 6.848845 4.957067 0.000000 8.970851 4.520486 9.403384 10.098466 8.280680 7.718356 5.424465 6.456747 9.699291 9.429891 9.485165 10.434418 9.940985 10.900391 10.673967 7.705007 8.906768 9.984649 6.688511 5.457315 3.383213 3.874720 2.145356 3.392657 1.083668 2.152878 6.653628 9.116893 10.672594 5.301800 10.805618 9.929097 11.600468 11.219488 10.491967 6.982473 2.495398 4.295025 0.000000 9.689715 5.249810 9.087983 9.824976 8.498969 8.210419 5.835159 5.638884 10.267688 10.231821 9.695333 11.091830 11.019477 11.823696 11.797020 8.362113 8.946627 10.034808 7.428579 6.090880 3.869019 3.400679 3.400646 2.144706 2.154594 1.083089 7.021419 8.585371 10.326007 4.595816 11.297115 11.150663 12.552047 12.507633 10.681013 7.819260 4.308832 2.481344 2.484266 0.000000 4.303733 4.373423 6.612566 5.278933 6.552081 2.056405 2.060451 4.847253 6.176756 5.570811 5.735891 7.526301 6.483692 8.234295 7.781374 3.234957 6.202259 5.294359 3.760078 3.221713 4.644440 4.813081 5.392239 5.680318 6.174928 6.302234 1.085604 7.344036 5.051103 4.653063 8.154134 6.327464 9.292305 8.565628 5.274441 4.838451 5.645011 6.132879 6.938394 7.137945 0.000000 6.238005 4.673613 2.082754 4.302372 2.712246 6.201162 5.511579 2.593635 5.143997 6.102745 4.019820 5.629221 7.275516 6.875717 7.616982 5.639152 2.671597 4.590906 4.920183 4.873194 5.059630 4.499853 6.345273 5.470569 7.053030 6.680469 6.088806 1.089502 5.519196 3.336141 5.246255 8.064019 7.432198 8.625812 5.659387 4.747996 6.942869 5.473631 8.085665 7.499122 6.806730 0.000000 6.705434 5.855662 2.089599 4.787860 2.607506 7.215371 6.885416 4.358447 4.998417 6.216914 4.055316 5.056967 7.258600 6.281189 7.288724 6.427061 2.649667 4.852079 5.752296 6.052647 6.459583 6.107994 7.675787 7.110085 8.480687 8.234252 7.362923 1.091570 6.152942 5.053614 4.374139 8.196167 6.618299 8.258459 5.903115 5.299685 8.125810 7.163122 9.461906 9.064050 8.174504 1.786088 0.000000 7.002621 6.345376 2.019824 4.135894 3.711441 7.137472 6.862019 3.835531 5.673058 6.814613 4.381656 6.054207 8.039745 7.397950 8.297026 6.644032 3.230101 4.690841 6.204373 6.339437 6.767456 6.112536 8.084261 6.998139 8.758646 8.281444 7.193342 1.087928 5.292188 4.816781 5.467727 8.907735 7.874233 9.336563 5.764994 6.048098 8.692979 6.827954 9.806824 9.036339 7.819893 1.786858 1.794691 0.000000 5.432720 7.201885 4.325638 2.025442 6.016538 4.979506 6.001125 5.088637 5.660203 6.075896 4.401763 6.781272 7.405788 7.998390 8.273858 5.319141 4.888933 3.223914 5.982782 6.251508 7.749052 7.263405 9.060432 8.240377 9.849488 9.483816 5.345831 5.300549 1.088064 6.018886 6.839196 7.873789 8.870456 9.307546 3.502637 6.514113 9.560278 8.147503 10.880918 10.284004 5.450251 5.524265 6.257285 5.112738 0.000000 3.968075 6.308736 4.639807 2.086439 5.719899 3.367962 4.832248 5.080531 4.837478 4.874279 3.878039 6.135006 6.137736 7.186383 7.189978 3.865803 4.711412 2.655299 4.788989 5.153556 6.986353 6.780232 8.203083 7.868216 9.112973 8.964888 3.933267 5.791246 1.093705 5.755964 6.469742 6.437143 8.167473 8.170153 2.564761 5.463798 8.556572 7.988786 10.081387 9.840098 4.063568 5.855848 6.688986 5.927827 1.785412 0.000000 4.682316 7.631188 4.714092 2.091229 6.101993 4.823770 6.445432 6.233868 4.930710 5.230039 3.986405 5.999477 6.428247 7.073040 7.260501 5.009500 4.942693 2.650035 5.927408 6.545656 8.428197 8.212619 9.697013 9.342133 10.659335 10.500729 5.596661 5.980299 1.095100 7.067158 6.179478 6.870854 7.940913 8.234036 2.419819 6.368862 10.020011 9.412871 11.650543 11.389039 5.817761 6.356735 6.765662 5.974873 1.784256 1.792875 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1603,-1.4688,1.4397;2.0987,-1.1543,-.6591;-1.3869,2.8488,-1.0957;-2.0546,2.5346,1.5086;-1.0674,.8899,-2.1611;-.2912,-1.0921,2.631;1.8725,-.9411,1.6386;2.1341,2.3709,.0165;-3.0408,-.3898,-.558;-2.871,-1.5321,.2374;-2.4267,.9196,-.2116;-3.791,-.5416,-1.7321;-3.444,-2.7555,-.0892;-4.3675,-1.7587,-2.077;-4.2007,-2.8702,-1.2511;-.8167,-1.2933,1.4184;-1.5619,1.5286,-1.2527;-2.5944,1.4081,1.0375;-.0531,-1.319,.2552;1.3095,-1.1287,.4532;3.4414,-.8407,-.5514;3.8588,.4814,-.3339;4.3709,-1.8482,-.7605;5.2306,.7705,-.3144;5.7308,-1.5476,-.7445;6.1617,-.2406,-.5181;1.0249,-.9287,2.6715;-.4777,3.4782,-2.0193;-2.1324,2.7063,2.9307;2.9017,1.5217,-.1377;-3.9157,.3177,-2.38;-3.2827,-3.5982,.5718;-4.9467,-1.8401,-2.9893;-4.6501,-3.8214,-1.5114;-3.187,.8357,1.7488;-.4663,-1.4275,-.7362;4.0135,-2.8555,-.9322;5.5501,1.7907,-.1419;6.4545,-2.3378,-.9069;7.2197,-.009,-.5033;1.4645,-.766,3.6507;.5243,3.0695,-1.8933;-.8142,3.3292,-3.047;-.4905,4.5338,-1.7567;-1.6662,3.6663,3.1428;-1.5881,1.9081,3.4433;-3.1754,2.7223,3.2642; 0.2421679 0.1119515 0.1019115 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= 762 RedAO= T EigKep= 1.03D-06 NBF= 762 NBsUse= 757 1.00D-06 EigRej= 9.48D-07 NBFU= 757 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= 788 788 788 788 788 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.32962058346 -1389.32962058302 0.000000000437 -1389.32962058 2 1.383850366985e+03 -8.987025699227e+03 3.341591408733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0091 309.26 0.0003 0.000 105 106 0.70464 -1389.18228870 2 Singlet-A 4.4313 279.79 0.0641 0.000 105 107 0.66561 105 109 -0.17134 105 110 -0.11361 3 Singlet-A 4.6404 267.18 0.0023 0.000 104 107 0.12254 105 108 0.34301 105 109 0.46265 105 110 -0.35538 4 Singlet-A 4.6842 264.69 0.0176 0.000 100 106 -0.12032 103 106 0.45883 104 106 0.48118 5 Singlet-A 4.7634 260.29 0.0813 0.000 104 107 -0.21323 105 108 0.54057 105 109 -0.31169 105 111 0.11440 105 112 0.11043 6 Singlet-A 4.7898 258.85 0.0049 0.000 100 106 0.15892 100 108 0.11007 101 106 0.12097 102 106 0.17929 103 106 -0.37826 104 106 0.48087 7 Singlet-A 4.8693 254.62 0.0551 0.000 102 107 0.12500 104 107 -0.24905 105 107 0.18243 105 109 0.36285 105 110 0.36511 105 111 0.14811 105 112 0.22120 8 Singlet-A 4.9257 251.71 0.0206 0.000 101 107 0.19579 101 108 -0.10777 102 107 -0.13664 104 107 0.36485 104 108 -0.10646 105 108 0.14970 105 110 0.32077 105 111 0.26075 9 Singlet-A 4.9658 249.68 0.0074 0.000 98 106 0.12810 99 106 0.14321 100 106 0.13556 101 106 0.21134 101 107 -0.11405 102 106 0.47713 103 106 0.26888 104 106 -0.12302 105 111 0.10146 10 Singlet-A 4.9777 249.08 0.0189 0.000 101 107 -0.16523 102 106 -0.12440 102 107 0.24799 102 108 -0.11202 103 107 0.10561 105 108 -0.11427 105 110 -0.12457 105 111 0.48834 105 112 -0.15676 PT32253.400S 2022-04-28T18:24:34.000 -19.19219 -19.18200 -19.17062 -19.15509 -19.09772 -14.32316 -14.32121 -14.32077 -10.29499 -10.29342 -10.29277 -10.27155 -10.25340 -10.24966 -10.24614 -10.23397 -10.23236 -10.21948 -10.21302 -10.20855 -10.20761 -10.20344 -10.20270 -10.20026 -10.19163 -10.18729 -10.18643 -10.18586 -10.18391 -10.18203 -1.12133 -1.10975 -1.09891 -1.08705 -1.00841 -0.99758 -0.92352 -0.90632 -0.89040 -0.87268 -0.81919 -0.81411 -0.79920 -0.77753 -0.76180 -0.75815 -0.72744 -0.70292 -0.69088 -0.68507 -0.66420 -0.64620 -0.62696 -0.62386 -0.61342 -0.58516 -0.56491 -0.56122 -0.55350 -0.53348 -0.53150 -0.51875 -0.51724 -0.50047 -0.49656 -0.49290 -0.48365 -0.47984 -0.47411 -0.47047 -0.46447 -0.46349 -0.45877 -0.45255 -0.44064 -0.43572 -0.42850 -0.41969 -0.41880 -0.40985 -0.40743 -0.40014 -0.39227 -0.39173 -0.37667 -0.37610 -0.37143 -0.37022 -0.36606 -0.36183 -0.35538 -0.35466 -0.34733 -0.33515 -0.31923 -0.29611 -0.29293 -0.28708 -0.28364 -0.28336 -0.27500 -0.27089 -0.26624 -0.25779 -0.23090 -0.06815 -0.04915 -0.04039 -0.03396 -0.02932 -0.02147 -0.01575 -0.00510 0.00403 0.00884 0.01349 0.01731 0.02043 0.02130 0.02719 0.03022 0.03420 0.03826 0.03917 0.04307 0.04780 0.05029 0.05253 0.05389 0.05786 0.06015 0.06374 0.06483 0.06753 0.07236 0.07298 0.07696 0.07934 0.08279 0.08694 0.09197 0.09548 0.10005 0.10356 0.10601 0.10723 0.11040 0.11398 0.11738 0.11898 0.12345 0.12474 0.12547 0.12715 0.13051 0.13409 0.13675 0.13806 0.14022 0.14442 0.14488 0.14782 0.15095 0.15434 0.15642 0.15860 0.16081 0.16340 0.16629 0.16961 0.17134 0.17193 0.17606 0.17811 0.17974 0.18163 0.18446 0.18784 0.19251 0.19305 0.19403 0.19656 0.20097 0.20255 0.20460 0.20638 0.20683 0.20853 0.21113 0.21231 0.21699 0.21866 0.21989 0.22368 0.22538 0.22616 0.23174 0.23329 0.23561 0.23759 0.23852 0.24217 0.24401 0.24948 0.25146 0.25296 0.25484 0.25671 0.25820 0.26260 0.26629 0.26735 0.27222 0.27342 0.27562 0.27687 0.27843 0.28377 0.28420 0.28819 0.28866 0.29304 0.29312 0.29574 0.30150 0.30251 0.30581 0.30889 0.31100 0.31358 0.31969 0.31985 0.32150 0.32278 0.32732 0.33168 0.33481 0.33730 0.34039 0.34327 0.34998 0.35269 0.35412 0.35658 0.35965 0.36184 0.36431 0.36748 0.37298 0.37691 0.38066 0.38583 0.38981 0.39483 0.39941 0.40191 0.40374 0.41292 0.41904 0.42070 0.42489 0.42792 0.43364 0.43800 0.44000 0.44890 0.45475 0.45855 0.46437 0.46793 0.47331 0.48159 0.48618 0.49612 0.50087 0.50289 0.51236 0.51665 0.51871 0.52367 0.52688 0.53042 0.53229 0.54058 0.54191 0.54501 0.55061 0.55590 0.55964 0.56457 0.56739 0.57414 0.57835 0.58233 0.58647 0.59367 0.59423 0.60108 0.60548 0.60766 0.62179 0.62239 0.62956 0.63544 0.63949 0.64541 0.64813 0.65221 0.65803 0.66188 0.66410 0.67328 0.67587 0.67859 0.68243 0.68410 0.68695 0.69151 0.69836 0.70055 0.70117 0.70828 0.71230 0.71433 0.71588 0.72205 0.72512 0.73385 0.73454 0.73724 0.74291 0.74940 0.75432 0.75807 0.76203 0.76834 0.77529 0.78127 0.78334 0.78872 0.79155 0.79394 0.79890 0.81213 0.81412 0.81643 0.81844 0.82513 0.83151 0.83347 0.83873 0.84175 0.84437 0.85225 0.86417 0.86538 0.87665 0.88066 0.89325 0.89965 0.90484 0.91205 0.91694 0.92556 0.93288 0.93763 0.94175 0.94518 0.95365 0.95615 0.96886 0.97224 0.97827 0.98794 0.98816 1.00660 1.00730 1.00934 1.01624 1.02003 1.02478 1.02675 1.03672 1.04205 1.04207 1.05046 1.06127 1.06227 1.06878 1.07109 1.07479 1.07728 1.07911 1.09123 1.09621 1.10327 1.11225 1.11427 1.12388 1.13077 1.13266 1.14097 1.15646 1.16459 1.16625 1.17741 1.18063 1.18695 1.19302 1.19897 1.21184 1.21913 1.22506 1.23986 1.25278 1.26941 1.27431 1.28761 1.29543 1.30192 1.30981 1.31491 1.32402 1.33360 1.34033 1.34731 1.35788 1.36249 1.37444 1.38668 1.39172 1.40880 1.41676 1.42486 1.43418 1.43737 1.44576 1.44821 1.46342 1.47075 1.47888 1.48447 1.48623 1.49023 1.50287 1.50794 1.50950 1.51312 1.52052 1.52869 1.53459 1.54275 1.54682 1.54886 1.55269 1.56468 1.56963 1.57148 1.57799 1.58579 1.59806 1.60731 1.61449 1.62232 1.62714 1.63642 1.64374 1.64874 1.65520 1.65870 1.66943 1.67222 1.67805 1.68629 1.69348 1.70729 1.71364 1.71616 1.72214 1.72759 1.73411 1.73582 1.74585 1.75226 1.75552 1.76101 1.76985 1.77509 1.78173 1.78908 1.79470 1.80774 1.81543 1.81891 1.82411 1.82566 1.84685 1.85005 1.85940 1.86397 1.88323 1.88471 1.88951 1.90025 1.90537 1.91382 1.92815 1.93346 1.93582 1.94242 1.94314 1.94694 1.95527 1.96183 1.97174 1.97348 1.98425 1.99449 2.00186 2.01132 2.02438 2.02823 2.03470 2.03695 2.04109 2.04493 2.05172 2.06413 2.08407 2.10044 2.10519 2.10755 2.12244 2.13744 2.14815 2.15454 2.15924 2.16388 2.16898 2.18541 2.19649 2.21855 2.22284 2.23714 2.24012 2.24641 2.25515 2.28738 2.29726 2.30979 2.32192 2.33124 2.33714 2.34776 2.37711 2.38555 2.40605 2.41126 2.41677 2.42267 2.42859 2.44058 2.45864 2.46552 2.48586 2.49709 2.50468 2.52041 2.53810 2.54632 2.55193 2.56429 2.56774 2.58430 2.58984 2.61607 2.62528 2.63427 2.63998 2.66314 2.66757 2.67370 2.67471 2.69073 2.69655 2.70285 2.70414 2.71248 2.71586 2.72848 2.73556 2.73822 2.74166 2.74646 2.75719 2.76831 2.77213 2.77973 2.78483 2.79346 2.80184 2.80731 2.80862 2.81916 2.82688 2.83217 2.83617 2.84177 2.84526 2.85179 2.86152 2.86546 2.87841 2.88274 2.89221 2.90463 2.90949 2.92111 2.92997 2.93237 2.94463 2.97263 2.98634 2.99553 3.00915 3.01170 3.02618 3.03426 3.04392 3.05294 3.06772 3.07697 3.07805 3.10294 3.11046 3.11211 3.11576 3.12725 3.12844 3.14696 3.15428 3.15866 3.17372 3.18756 3.19846 3.21131 3.22744 3.24800 3.25783 3.26186 3.26904 3.31300 3.32137 3.33096 3.35162 3.37146 3.37855 3.38327 3.39522 3.41162 3.41414 3.41937 3.43800 3.50206 3.52528 3.53418 3.55274 3.56760 3.58371 3.59399 3.60070 3.62946 3.64162 3.67885 3.71799 3.74349 3.76341 3.78039 3.80273 3.81387 3.83862 3.87344 3.88427 3.89594 3.97207 3.97945 3.99167 4.01184 4.01443 4.03249 4.03409 4.05574 4.08298 4.09849 4.11139 4.12210 4.14560 4.17344 4.17668 4.18664 4.20113 4.23106 4.29284 4.33613 4.42495 4.46976 4.59260 4.66606 4.81799 4.83987 4.92891 5.05818 5.08893 5.15042 5.15864 5.19386 5.26362 5.29806 5.37716 5.43891 5.47494 5.48658 5.67116 5.79176 5.87671 5.92517 5.98204 23.55540 23.59911 23.74632 23.79634 23.87995 23.90897 23.91768 23.92823 23.93616 23.94591 23.94768 23.96248 23.97903 24.02292 24.04519 24.07144 24.09278 24.10981 24.16403 24.17726 24.19858 24.47336 35.64614 35.69650 35.90570 49.93766 49.94848 49.97282 49.99659 50.05967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.031776 0.072773 0.054786 0.011407 -0.155253 -0.004930 0.071746 -0.076131 1.178440 -0.503190 0.604875 -0.344877 -0.043728 -0.157736 -0.268927 -0.558470 -1.052581 -0.338861 -0.040576 -0.391657 -0.770231 2.103434 0.119650 -0.025601 -0.172603 -0.074278 0.102246 -0.159576 -0.248227 -1.437924 0.131411 0.129753 0.126849 0.131070 0.149139 0.206487 0.137127 0.140810 0.140746 0.137318 0.134459 0.195033 0.150616 0.146311 0.164114 0.171265 0.145266 -0.00000 1.9738 -1.1141 0.4952 2.3200 -138.7033 -162.4484 -171.3102 -3.6332 -2.5934 7.4532 18.7840 -4.9611 -13.8229 -3.6332 -2.5934 7.4532 154.4741 -0.3359 25.9950 -12.5189 -20.2358 -35.6328 -35.0048 49.2103 -11.0914 -18.7870 -8749.1213 -3260.2382 -2290.4910 -77.1718 -73.8175 -32.3375 2.2239 54.5591 77.6687 -2039.7601 -2015.5144 -868.3117 142.8366 -39.7387 -73.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-04-28T00:00:00.000 0 Electronic spectrum azoxystrobin_ZCONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3296206 RMSD=8.017e-09 PG=C01 [X(C22H17N3O5)] 0 2.1354400387 1.6464182113 1.1835500695 0 -2.0753752247 1.0006305607 -0.9365402229 0 1.3490947181 -3.057630615 -0.5257632689 0 1.957782208 -2.272461184 1.9921433885 0 1.0904490924 -1.3274106538 -1.944970956 0 0.2312051736 1.5218700535 2.3722778829 0 -1.9097028226 1.2161379424 1.3660885651 0 -2.1893556551 -2.3364076927 0.3809963925 0 3.0458394721 0.2033283495 -0.5538520688 0 2.8765489734 1.4757686835 0.010502912 0 2.4004644718 -1.0108190649 0.0126879405 0 3.8273305236 0.1242583487 -1.7146159074 0 3.4788513164 2.609547821 -0.5218302259 0 4.4334028649 1.2485356778 -2.263658516 0 4.2658147396 2.4963667669 -1.6636241063 0 0.7898258536 1.4870598603 1.1583095978 0 1.5510841824 -1.7920082527 -0.9204934748 0 2.5286726393 -1.2603014235 1.3349652143 0 0.0557141265 1.3053557148 -0.0099687279 0 -1.3144396726 1.1726018105 0.1823951748 0 -3.4256458451 0.7295830507 -0.8094214717 0 -3.8714315141 -0.523517939 -0.3616948014 0 -4.3318207681 1.6921815864 -1.2275761942 0 -5.2481329211 -0.7865106607 -0.326556827 0 -5.6968268665 1.4171416703 -1.1934341217 0 -6.1560934793 0.1807120736 -0.7400286803 0 -1.0881959924 1.3854536314 2.4062069646 0 0.4520550146 -3.8363634369 -1.3410765843 0 1.9974044036 -2.1774115641 3.4230015212 0 -2.9378734583 -1.5211035276 0.0506301525 0 3.9528400604 -0.8421045394 -2.1879017166 0 3.3160699232 3.5625890931 -0.0336615701 0 5.036314437 1.1512395292 -3.1589354523 0 4.7381358123 3.3766696376 -2.0835693162 0 3.1135382549 -0.5730900124 1.9435465138 0 0.4951518062 1.2221684793 -0.9925283086 0 -3.9526929194 2.6453057552 -1.5735836414 0 -5.5896391544 -1.7526290574 0.0236298255 0 -6.4022602181 2.172314136 -1.5196473951 0 -7.2179687346 -0.0306978225 -0.7116016742 0 -1.5546445697 1.4135810915 3.3860904375 0 -0.5454860329 -3.3987383742 -1.3207938609 0 0.8163493911 -3.8855840299 -2.3688854029 0 0.4398289162 -4.8247490609 -0.8866180847 0 1.5093366754 -3.0751280225 3.7968704571 0 1.4547275235 -1.2908690472 3.7631995295 0 3.0314031384 -2.1441778897 3.7821491656 Gaussian 16 28-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1354,1.6464,1.1836;-2.0754,1.0006,-.9365;1.3491,-3.0576,-.5258;1.9578,-2.2725,1.9921;1.0904,-1.3274,-1.945;.2312,1.5219,2.3723;-1.9097,1.2161,1.3661;-2.1894,-2.3364,.381;3.0458,.2033,-.5539;2.8765,1.4758,.0105;2.4005,-1.0108,.0127;3.8273,.1243,-1.7146;3.4789,2.6095,-.5218;4.4334,1.2485,-2.2637;4.2658,2.4964,-1.6636;.7898,1.4871,1.1583;1.5511,-1.792,-.9205;2.5287,-1.2603,1.335;.0557,1.3054,-.01;-1.3144,1.1726,.1824;-3.4256,.7296,-.8094;-3.8714,-.5235,-.3617;-4.3318,1.6922,-1.2276;-5.2481,-.7865,-.3266;-5.6968,1.4171,-1.1934;-6.1561,.1807,-.74;-1.0882,1.3855,2.4062;.4521,-3.8364,-1.3411;1.9974,-2.1774,3.423;-2.9379,-1.5211,.0506;3.9528,-.8421,-2.1879;3.3161,3.5626,-.0337;5.0363,1.1512,-3.1589;4.7381,3.3767,-2.0836;3.1135,-.5731,1.9435;.4952,1.2222,-.9925;-3.9527,2.6453,-1.5736;-5.5896,-1.7526,.0236;-6.4023,2.1723,-1.5196;-7.218,-.0307,-.7116;-1.5546,1.4136,3.3861;-.5455,-3.3987,-1.3208;.8163,-3.8856,-2.3689;.4398,-4.8247,-.8866;1.5093,-3.0751,3.7969;1.4547,-1.2909,3.7632;3.0314,-2.1442,3.7821; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_Z/gas/ #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 azoxystrobin_Z CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1503 A 1323 A 1323 1927 1503 105 105 2872.3076454614 47 47 47 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 -0.0533425344 0.000000 4.758444 0.000000 5.066376 5.325900 0.000000 4.005372 5.962942 2.706815 0.000000 4.441093 4.056988 2.252712 4.140804 0.000000 2.248265 4.066974 5.533547 4.185991 5.243600 0.000000 4.072056 2.318618 5.697716 5.245923 5.141368 2.385241 0.000000 5.933873 3.589529 3.723306 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1603,-1.4688,1.4397;2.0987,-1.1543,-.6591;-1.3869,2.8488,-1.0957;-2.0546,2.5346,1.5086;-1.0674,.8899,-2.1611;-.2912,-1.0921,2.631;1.8725,-.9411,1.6386;2.1341,2.3709,.0165;-3.0408,-.3898,-.558;-2.871,-1.5321,.2374;-2.4267,.9196,-.2116;-3.791,-.5416,-1.7321;-3.444,-2.7555,-.0892;-4.3675,-1.7587,-2.077;-4.2007,-2.8702,-1.2511;-.8167,-1.2933,1.4184;-1.5619,1.5286,-1.2527;-2.5944,1.4081,1.0375;-.0531,-1.319,.2552;1.3095,-1.1287,.4532;3.4414,-.8407,-.5514;3.8588,.4814,-.3339;4.3709,-1.8482,-.7605;5.2306,.7705,-.3144;5.7308,-1.5476,-.7445;6.1617,-.2406,-.5181;1.0249,-.9287,2.6715;-.4777,3.4782,-2.0193;-2.1324,2.7063,2.9307;2.9017,1.5217,-.1377;-3.9157,.3177,-2.38;-3.2827,-3.5982,.5718;-4.9467,-1.8401,-2.9893;-4.6501,-3.8214,-1.5114;-3.187,.8357,1.7488;-.4663,-1.4275,-.7362;4.0135,-2.8555,-.9322;5.5501,1.7907,-.1419;6.4545,-2.3378,-.9069;7.2197,-.009,-.5033;1.4645,-.766,3.6507;.5243,3.0695,-1.8933;-.8142,3.3292,-3.047;-.4905,4.5338,-1.7567;-1.6662,3.6663,3.1428;-1.5881,1.9081,3.4433;-3.1754,2.7223,3.2642; 0.2421679 0.1119515 0.1019115 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= 1323 RedAO= T EigKep= 1.08D-06 NBF= 1323 NBsUse= 1316 1.00D-06 EigRej= 9.93D-07 NBFU= 1316 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= 1478 1478 1478 1478 1478 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.33467820115 -1389.43189944130 -0.097221240148 -1389.43188208353 0.000017357769 -1389.43237682788 -0.000494744347 -1389.43246252510 -0.000085697220 -1389.43247684926 -0.000014324163 -1389.43247876798 -0.000001918719 -1389.43247898331 -0.000000215335 -1389.43247901442 -0.000000031110 -1389.43247901604 -0.000000001618 -1389.43247901641 -0.000000000364 -1389.43247901624 0.000000000164 -1389.43247902 12 1.383364191542e+03 -8.987089174588e+03 3.342038201103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320077358 LenY= 11317816846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.34971 4.35429 4.36290 4.36957 4.37759 4.38651 4.39212 4.40390 4.40883 4.41435 4.41751 4.42429 4.42762 4.42794 4.43178 4.44332 4.44649 4.44921 4.45852 4.46402 4.47197 4.47970 4.48753 4.49133 4.49394 4.50091 4.50716 4.51090 4.51753 4.52350 4.53486 4.53756 4.54594 4.55168 4.55505 4.57300 4.58336 4.59860 4.61100 4.62204 4.62551 4.63586 4.64841 4.65355 4.66350 4.66839 4.68413 4.68776 4.70633 4.72372 4.74476 4.75412 4.75943 4.76928 4.79172 4.80117 4.81640 4.81935 4.83466 4.88489 4.89902 4.91103 4.93335 4.95547 4.96089 4.98617 5.00329 5.01909 5.05212 5.07595 5.10683 5.11384 5.11484 5.14017 5.14733 5.17772 5.18853 5.20042 5.21700 5.23012 5.24500 5.27279 5.29309 5.30668 5.31765 5.34804 5.36239 5.37644 5.38195 5.40612 5.42137 5.43310 5.45222 5.46483 5.48866 5.51209 5.53143 5.53892 5.57318 5.59273 5.59683 5.61220 5.63471 5.64197 5.66765 5.67816 5.68248 5.69606 5.70079 5.71375 5.72694 5.75637 5.77024 5.79452 5.82354 5.83123 5.84164 5.85663 5.86613 5.87078 5.87793 5.88827 5.89583 5.91047 5.92214 5.93837 5.94557 5.95455 5.97049 6.00066 6.00968 6.02274 6.05040 6.06064 6.06695 6.09440 6.13816 6.15500 6.18333 6.30121 6.32318 6.36865 6.38120 6.39568 6.45042 6.45726 6.47305 6.49752 6.51405 6.52904 6.63265 6.65590 6.77974 6.81636 6.85586 6.92670 6.94705 7.01171 7.06856 7.07436 7.08635 7.09695 7.10339 7.11687 7.13340 7.13711 7.14760 7.15532 7.16663 7.16676 7.18604 7.21405 7.21902 7.22582 7.25616 7.25693 7.26629 7.27411 7.28372 7.30440 7.30701 7.31190 7.31347 7.33440 7.34596 7.35079 7.36173 7.36852 7.37164 7.38386 7.38545 7.40409 7.41715 7.42010 7.42087 7.43209 7.43340 7.45455 7.46072 7.46871 7.48185 7.49671 7.49863 7.50844 7.51765 7.53248 7.53360 7.55089 7.56263 7.57893 7.58947 7.60320 7.61313 7.63333 7.65687 7.66257 7.67713 7.68818 7.71203 7.73358 7.74333 7.75646 7.80107 7.83642 7.86960 7.89504 7.90168 7.90990 7.92350 7.93456 7.93951 7.94850 7.95578 7.96124 7.96890 7.97860 7.98068 7.99397 7.99533 8.00258 8.02429 8.06779 8.10308 8.11511 8.11587 8.17274 8.19422 8.21027 8.23843 8.25492 8.27600 8.27994 8.31664 8.32267 8.32917 8.36873 8.39243 8.45476 8.46149 8.46585 8.48774 8.49305 8.53044 8.56829 8.63578 8.71142 8.77296 8.91134 9.36728 9.38124 10.26152 10.27892 10.40593 10.44482 10.53613 10.61035 10.69446 10.73158 10.90008 10.95441 11.05971 11.15689 11.24393 11.33907 11.69792 14.42666 14.43084 14.45111 14.45718 14.47217 14.48357 14.50401 14.51608 14.53014 14.54268 14.55794 14.58602 14.63216 14.66623 14.72783 14.81202 14.94432 15.01487 15.04585 15.09791 15.11206 15.11305 15.13355 15.14435 15.25726 24.08890 24.09470 24.28668 24.33052 24.52035 24.63852 24.92170 24.95241 25.00482 25.07042 25.11592 25.16828 25.26049 25.33330 25.36142 25.38558 25.40914 25.42308 25.59540 25.66109 25.78748 25.79746 36.32482 36.41877 37.05679 50.26003 50.26943 50.31305 50.33965 50.53269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.807245 -0.709404 -0.432698 -0.498466 -0.674829 -0.964906 -0.782001 -0.990283 0.724072 0.400813 0.349297 -0.155192 -0.245449 -0.335703 -0.264236 0.866399 0.296731 -0.014633 -0.444430 0.708539 -0.012495 1.442542 -0.025709 -0.360669 -0.053693 -0.401882 0.654881 -0.091586 -0.202847 0.400369 0.137688 0.142699 0.132474 0.134906 0.171700 0.176415 0.147532 0.152983 0.140280 0.139080 0.148965 0.222486 0.151632 0.140961 0.149335 0.188507 0.147068 -0.00000 1.9237 -1.0914 0.5192 2.2719 -138.9799 -162.2833 -171.0667 -3.9808 -2.8895 7.3414 18.4634 -4.8400 -13.6234 -3.9808 -2.8895 7.3414 150.5287 1.4363 25.6882 -13.3651 -19.2044 -33.7519 -33.3006 46.9535 -10.1292 -17.4980 -8774.6553 -3261.0339 -2291.2302 -80.2988 -77.1063 -39.9616 2.6361 51.3110 73.6905 -2044.8854 -2014.0806 -872.1305 135.7885 -39.7274 -70.7856 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES APULGAR 2022-04-28T00:00:00.000 0 Single Point azoxystrobin_Z CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.432479 RMSD=5.873e-09 Dipole=-0.7539985,0.4694511,0.1000547 Quadrupole=13.5021143,-5.7553148,-7.7467995,-2.5800804,3.1711278,-6.3809611 PG=C01 [X(C22H17N3O5)] 0 2.1354400387 1.6464182113 1.1835500695 0 -2.0753752247 1.0006305607 -0.9365402229 0 1.3490947181 -3.057630615 -0.5257632689 0 1.957782208 -2.272461184 1.9921433885 0 1.0904490924 -1.3274106538 -1.944970956 0 0.2312051736 1.5218700535 2.3722778829 0 -1.9097028226 1.2161379424 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