Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization pyriminobac-methyl_Z CONF2 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 686 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H19N3O6)] C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 342.19839999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0103,-1.3725,-1.1448;-.0106,1.2156,-1.2646;-1.013,1.4889,.7125;-4.5785,1.8725,-.4593;2.1572,.3251,2.9274;5.1126,.4209,-.6575;-3.6252,.9433,-.7385;1.5421,-.545,.9089;3.0363,-.4867,-.9172;-2.4859,-.9673,-.0743;-1.1707,-.6158,-.388;-.2703,-1.6249,-.7325;-2.8656,-2.3044,-.0676;-3.5167,.0659,.1735;-.6569,-2.9537,-.7314;-1.9558,-3.2927,-.3958;-.7438,.8074,-.2381;-4.3301,.0227,1.4293;1.8911,-.7704,-.337;2.4485,.059,1.6681;3.9338,.1052,-.1438;3.6999,.4209,1.1894;.5349,2.5246,-1.1807;-4.633,2.8234,-1.495;.8618,-.0135,3.4077;5.3491,.1172,-2.0227;-3.8893,-2.5676,.1658;.0672,-3.7126,-.9953;-2.259,-4.3309,-.3997;-5.399,.0847,1.2256;-4.0721,.8762,2.0591;-4.1308,-.8821,1.9986;4.437,.9104,1.807;1.0956,2.6718,-2.0994;1.2047,2.6245,-.3253;-.2475,3.28,-1.1034;-4.8787,2.3663,-2.4566;-5.4201,3.5249,-1.2235;-3.6911,3.3685,-1.5958;.6859,-1.0887,3.3625;.0779,.4934,2.8467;.8429,.314,4.444;5.281,-.9531,-2.2185;4.647,.6305,-2.6803;6.3593,.4616,-2.2287; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478419/Gau-49726.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478419/" chk=opt-b3lyp-pople.chk #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 pyriminobac-methyl_Z CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 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 1 1 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 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 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 1.0078250 1.0078250 0 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 1 1 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3687 1.3383 1.3258 1.4207 1.2003 1.3603 1.4071 1.3197 1.4225 1.324 1.4184 1.2702 1.3133 1.3277 1.3148 1.3244 1.397 1.3901 1.4803 1.3956 1.4934 1.3839 1.3828 1.0825 1.4969 1.3837 1.0816 1.0816 1.0899 1.0916 1.0874 1.3879 1.3899 1.0791 1.0863 1.091 1.0902 1.0926 1.0887 1.0929 1.0905 1.0891 1.087 1.0902 1.0904 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.1239 116.759 109.7379 118.3729 118.0897 112.6027 116.0463 115.4033 120.0188 121.17 118.705 118.7465 119.0996 121.9649 123.0019 116.0166 120.918 120.435 119.5603 119.9757 114.9186 125.165 119.9158 119.8446 119.1107 121.0447 120.0092 120.1579 119.8306 124.222 111.9477 123.8156 111.9923 109.4538 111.3241 107.1639 108.9564 107.7768 118.3546 113.8282 127.813 119.1241 118.3975 122.4781 118.9006 117.8957 123.2031 115.048 122.4678 122.4842 105.8452 111.4973 111.5341 109.5003 109.6616 108.755 111.9445 106.2521 111.8022 109.0575 108.7435 108.9525 111.568 111.7639 105.4242 108.7553 109.4944 109.7794 111.8777 111.86 105.6391 108.2767 109.5775 109.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 62.5269 -120.3516 6.6891 -174.0015 3.2229 -175.4253 179.8694 60.8748 -60.9218 179.0781 60.1047 179.0599 -62.1909 -1.8557 178.3424 62.5324 -59.4787 -178.6969 0.575 -179.151 -61.116 60.5671 179.7155 -179.6186 0.1059 -179.7524 1.0472 179.4367 -0.7699 -179.7245 -0.4937 179.9362 -0.3533 2.0349 -173.069 -174.1699 10.7262 -1.2872 -179.3254 175.0106 -3.0276 52.4734 -127.2667 -123.7801 56.4798 175.3122 -1.6724 -9.7309 173.2845 -136.729 44.6163 48.3313 -130.3234 -176.6508 3.3198 0.5353 -179.494 0.1244 -179.3238 178.1544 -1.2938 51.4011 -67.2964 173.6601 -128.8872 112.4153 -6.6282 0.2546 179.7046 -179.7155 -0.2654 179.8496 -0.106 0.0548 -179.9008 -179.7464 0.2092 0.5404 -179.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 712 A 686 A 1088 712 2482.2863748446 45 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 8.84D-07 NBFU= 683 Berny optimization. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00427 0.01171 0.01299 0.01348 0.01427 0.01444 0.01539 0.01780 0.01820 0.01863 0.01911 0.02231 0.02242 0.02265 0.02293 0.02301 0.02303 0.02313 0.02325 0.02458 0.02527 0.02571 0.02684 0.02703 0.02786 0.02996 0.03175 0.04348 0.05130 0.06484 0.07161 0.07501 0.10123 0.10247 0.10266 0.10316 0.10669 0.10762 0.10763 0.10782 0.11667 0.14087 0.15468 0.15969 0.15981 0.15995 0.15997 0.16000 0.16001 0.16001 0.16001 0.16002 0.16006 0.16012 0.16028 0.16032 0.16055 0.16078 0.16125 0.16474 0.22119 0.23106 0.23334 0.23677 0.24195 0.24306 0.24850 0.24873 0.24953 0.24995 0.24999 0.25002 0.25008 0.25127 0.25136 0.26118 0.27714 0.28639 0.29803 0.31224 0.32670 0.33623 0.34482 0.34499 0.34615 0.34672 0.34704 0.34762 0.34771 0.34776 0.34789 0.34893 0.34960 0.35105 0.35160 0.35206 0.35225 0.35452 0.35716 0.35797 0.35840 0.36118 0.36981 0.39968 0.41326 0.42797 0.43564 0.43838 0.44692 0.45574 0.46476 0.47403 0.48124 0.48485 0.49716 0.50148 0.52081 0.55059 0.56180 0.58042 0.59708 0.60526 0.61982 0.62625 0.63479 0.68654 0.81201 1.02889 -1.24339474e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.62219 2.56301 2.53561 2.72169 2.28448 2.64158 2.69502 2.52501 2.72973 2.53417 2.71851 2.41803 2.50057 2.52984 2.50481 2.52348 2.65760 2.64005 2.81458 2.65336 2.83113 2.62574 2.62694 2.04810 2.83989 2.62777 2.04587 2.04793 2.06321 2.06837 2.05913 2.63069 2.63611 2.03887 2.05494 2.06335 2.06135 2.06767 2.06067 2.06746 2.06272 2.06033 2.05641 2.06235 2.06247 2.05664 2.11842 2.02004 1.90544 2.05722 2.05795 1.95148 2.02079 2.00615 2.09584 2.11217 2.07448 2.06886 2.07624 2.13391 2.15844 2.01079 2.11239 2.10236 2.08329 2.09715 2.01014 2.17208 2.10089 2.09292 2.06551 2.12474 2.09368 2.09784 2.09164 2.15934 1.95767 2.16583 1.93564 1.89410 1.94195 1.87177 1.92238 1.89597 2.06510 1.98311 2.23496 2.07776 2.06656 2.13886 2.07690 2.05176 2.15449 2.01065 2.13687 2.13567 1.83894 1.92091 1.92804 1.93110 1.93658 1.90762 1.93632 1.84178 1.93348 1.91955 1.91289 1.91887 1.92779 1.93187 1.82683 1.91259 1.92761 1.93600 1.93409 1.93454 1.83122 1.90229 1.93030 1.93101 1.04917 -2.15207 0.11554 -3.03141 0.07293 -3.04142 3.13313 1.05074 -1.05739 -3.13130 1.06840 -3.13640 -1.06031 -0.03718 3.10134 1.08939 -1.03205 -3.11893 -0.00627 -3.13829 -1.05921 1.05526 3.14016 -3.11742 0.01096 -3.11543 0.03239 3.11501 -0.02337 3.13252 -0.01505 3.13983 -0.01193 0.02941 -3.01638 -3.07156 0.16584 -0.02248 -3.13457 3.07936 -0.03273 0.98757 -2.14139 -2.11388 1.04035 3.05937 -0.01925 -0.18137 3.02320 -2.40102 0.76794 0.84013 -2.27410 -3.08192 0.06486 0.00175 -3.13466 0.00459 -3.12904 3.11644 -0.01719 0.81396 -1.23781 2.96024 -2.34149 1.88991 -0.19522 0.00580 3.13946 -3.14116 -0.00751 -3.13771 0.00483 0.00070 -3.13996 -3.13352 0.00713 0.01811 -3.12442 -0.00001 -0.00000 -0.00003 -0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00027 0.00025 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00005 0.00000 0.00004 0.00003 -0.00005 -0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00010 0.00002 -0.00001 0.00012 0.00013 -0.00002 -0.00001 -0.00001 0.00003 0.00010 0.00009 0.00009 0.00013 0.00003 0.00016 0.00013 0.00012 -0.00004 -0.00002 0.00011 0.00011 0.00010 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00007 0.00000 -0.00003 0.00004 0.00002 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00008 0.00004 0.00013 0.00009 -0.00000 0.00001 -0.00005 -0.00004 -0.00008 -0.00006 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00005 -0.00008 -0.00006 0.00001 -0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00007 0.00000 0.00005 0.00003 -0.00006 -0.00005 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00004 0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00009 -0.00001 -0.00007 0.00016 0.00016 -0.00002 -0.00000 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00016 0.00005 0.00020 0.00017 0.00016 -0.00004 -0.00003 0.00012 0.00012 0.00012 0.00003 0.00003 -0.00005 0.00001 -0.00004 0.00007 -0.00000 -0.00006 0.00004 0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00003 -0.00008 -0.00006 -0.00019 -0.00019 -0.00015 -0.00015 0.00006 0.00004 0.00009 0.00007 0.00000 0.00001 -0.00004 -0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00023 0.00025 0.00023 0.00023 0.00025 0.00023 0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00004 -0.00010 -0.00007 0.00003 0.00001 0.00004 0.00002 2.62216 2.56301 2.53554 2.72170 2.28452 2.64161 2.69495 2.52496 2.72979 2.53417 2.71849 2.41804 2.50056 2.52987 2.50483 2.52350 2.65759 2.64005 2.81456 2.65337 2.83113 2.62575 2.62694 2.04810 2.83990 2.62776 2.04587 2.04793 2.06321 2.06838 2.05913 2.63069 2.63611 2.03887 2.05494 2.06336 2.06135 2.06768 2.06068 2.06748 2.06272 2.06031 2.05641 2.06235 2.06247 2.05665 2.11846 2.02005 1.90543 2.05724 2.05799 1.95145 2.02078 2.00612 2.09585 2.11218 2.07446 2.06886 2.07627 2.13389 2.15849 2.01076 2.11238 2.10235 2.08330 2.09716 2.01014 2.17206 2.10091 2.09293 2.06551 2.12473 2.09368 2.09785 2.09163 2.15935 1.95768 2.16581 1.93563 1.89410 1.94197 1.87175 1.92238 1.89598 2.06509 1.98309 2.23500 2.07776 2.06658 2.13884 2.07691 2.05174 2.15450 2.01067 2.13688 2.13564 1.83893 1.92089 1.92805 1.93110 1.93659 1.90763 1.93635 1.84179 1.93351 1.91952 1.91287 1.91885 1.92774 1.93188 1.82679 1.91263 1.92761 1.93603 1.93411 1.93455 1.83122 1.90227 1.93029 1.93100 1.04906 -2.15216 0.11553 -3.03147 0.07309 -3.04125 3.13312 1.05074 -1.05740 -3.13133 1.06847 -3.13633 -1.06024 -0.03702 3.10139 1.08959 -1.03187 -3.11877 -0.00631 -3.13831 -1.05908 1.05538 3.14028 -3.11739 0.01099 -3.11548 0.03240 3.11497 -0.02330 3.13252 -0.01511 3.13987 -0.01190 0.02942 -3.01640 -3.07151 0.16586 -0.02252 -3.13459 3.07928 -0.03279 0.98738 -2.14158 -2.11403 1.04019 3.05942 -0.01921 -0.18128 3.02327 -2.40102 0.76795 0.84009 -2.27413 -3.08199 0.06482 0.00169 -3.13468 0.00462 -3.12902 3.11645 -0.01719 0.81419 -1.23756 2.96047 -2.34127 1.89017 -0.19499 0.00582 3.13949 -3.14117 -0.00751 -3.13769 0.00487 0.00060 -3.14003 -3.13349 0.00714 0.01815 -3.12441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001072 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.718584e-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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3876 1.3563 1.3418 1.4403 1.2089 1.3979 1.4261 1.3362 1.4445 1.341 1.4386 1.2796 1.3232 1.3387 1.3255 1.3354 1.4063 1.3971 1.4894 1.4041 1.4982 1.3895 1.3901 1.0838 1.5028 1.3906 1.0826 1.0837 1.0918 1.0945 1.0896 1.3921 1.395 1.0789 1.0874 1.0919 1.0908 1.0942 1.0905 1.0941 1.0915 1.0903 1.0882 1.0913 1.0914 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.3765 115.7396 109.1735 117.87 117.9119 111.8118 115.7829 114.9442 120.0826 121.0186 118.8587 118.5368 118.9599 122.2641 123.6696 115.2099 121.0309 120.4563 119.3639 120.1581 115.1724 124.4512 120.372 119.9156 118.3451 121.7386 119.9589 120.1973 119.8422 123.7211 112.166 124.0931 110.9039 108.5241 111.2658 107.2443 110.1443 108.6313 118.3213 113.6239 128.054 119.0467 118.4053 122.5478 118.9976 117.557 123.4429 115.2017 122.4334 122.3648 105.3637 110.0599 110.4688 110.6438 110.9581 109.2987 110.9429 105.5262 110.7801 109.9819 109.6005 109.9433 110.4542 110.6882 104.6695 109.5831 110.444 110.9249 110.8152 110.8409 104.9211 108.993 110.5981 110.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 60.1128 -123.3045 6.62 -173.6867 4.1785 -174.2603 179.5153 60.2031 -60.5839 -179.4105 61.2146 -179.7022 -60.7511 -2.13 177.6938 62.4174 -59.1319 -178.7015 -0.3591 -179.8105 -60.688 60.4617 179.9179 -178.6148 0.6279 -178.5008 1.856 178.4769 -1.3392 179.4803 -0.8626 179.899 -0.6838 1.685 -172.8256 -175.9873 9.5022 -1.2878 -179.5975 176.4344 -1.8752 56.5838 -122.6924 -121.1164 59.6074 175.2887 -1.1029 -10.3919 173.2165 -137.5682 43.9999 48.1356 -130.2964 -176.5811 3.7164 0.1 -179.6025 0.2627 -179.2809 178.5589 -0.9847 46.6367 -70.9214 169.6092 -134.1577 108.2841 -11.1852 0.3326 179.8778 -179.9753 -0.4301 -179.7774 0.2766 0.0398 -179.9062 -179.5374 0.4087 1.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486482950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 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1.780267 0.000000 7.309944 5.384921 5.210586 2.084847 9.152478 10.607365 2.582600 7.952838 8.803105 4.793359 5.312769 6.481773 5.632392 3.768529 7.114319 6.744113 5.112946 4.552810 7.961509 8.843386 9.614712 9.686542 5.856714 1.094163 8.528855 10.819160 5.632671 8.090257 7.508137 4.258048 4.842595 5.534179 10.493495 6.320994 6.711561 5.196862 0.000000 8.226480 6.018975 5.290710 2.013840 9.173677 11.155732 3.218924 8.400538 9.521496 5.539932 6.074824 7.399700 6.513107 4.224180 8.144311 7.756833 5.591034 4.532053 8.647545 9.099941 10.142052 9.990849 6.196828 1.090462 8.464761 11.556261 6.454139 9.178637 8.566446 4.138635 4.470570 5.609731 10.672769 6.809184 6.881795 5.331038 1.789343 0.000000 6.821861 4.418221 4.129623 2.082775 8.023129 9.516062 2.576452 7.087593 7.949317 4.779325 4.937539 6.195260 5.942885 3.769001 7.122118 7.014634 4.249304 4.565014 7.194586 7.776824 8.571011 8.535156 4.526945 1.094055 7.532308 9.855206 6.178386 8.096982 7.938220 4.575196 4.481673 5.604092 9.237787 5.057386 5.315698 3.688438 1.788098 1.788833 0.000000 4.558036 5.107250 3.922364 7.068041 2.092867 6.198935 6.251474 2.655199 4.944937 4.691929 4.196633 4.277918 5.169852 5.345884 4.810927 5.228096 4.208214 5.372465 3.918447 2.706992 4.943916 4.023985 5.622869 8.168137 1.091544 7.271945 5.861961 5.260581 5.942156 6.444592 5.082658 4.960053 4.541228 6.471034 5.005966 6.099529 8.759924 8.840295 7.956824 0.000000 4.515876 4.019607 2.421700 5.777408 2.094780 6.156182 5.119020 2.642568 4.900255 4.162574 3.612961 4.192758 5.073390 4.445297 5.105635 5.488921 3.074525 4.559113 3.880321 2.687547 4.903337 3.990110 4.296066 6.762409 1.090279 7.225326 5.763797 5.787173 6.398838 5.611002 4.043220 4.505118 4.508464 5.270414 3.696163 4.570192 7.466636 7.378438 6.451878 1.782680 0.000000 5.879702 5.706843 4.168985 7.341836 2.016670 6.696192 6.806035 3.723910 5.887230 5.769875 5.303948 5.682015 6.486033 6.039231 6.417538 6.785703 4.855695 5.859444 5.041918 3.238432 5.567715 4.359697 5.812150 8.374210 1.088205 7.945545 7.089272 6.947870 7.562392 6.867433 5.245682 5.625863 4.526468 6.724966 5.016163 6.098016 9.140347 8.885390 8.085830 1.790377 1.794537 0.000000 4.469360 5.887451 7.463558 10.587558 6.184452 2.091967 9.383736 4.917524 2.652552 8.140654 6.792909 5.849848 8.608098 9.271151 6.492848 7.881538 6.676422 10.376754 3.907328 4.931059 2.698901 4.009012 6.080512 10.894676 7.259683 1.091347 9.687550 6.051466 8.513149 11.340880 10.408061 10.372414 4.518534 5.641506 5.848560 7.162001 11.034365 11.879158 10.215002 7.255457 7.424472 8.143744 0.000000 4.456651 4.995398 6.792778 9.763472 6.183058 2.092330 8.665008 4.922593 2.644908 7.842306 6.452082 5.799594 8.543794 8.772695 6.721781 8.055487 6.031876 9.962203 3.902465 4.932024 2.697779 4.006618 4.905444 9.879756 7.247991 1.091410 9.617492 6.527971 8.835213 10.869809 9.922683 10.143101 4.513396 4.255477 4.797947 5.930104 10.036676 10.827144 9.091475 7.458961 7.196200 8.128469 1.776940 0.000000 5.810225 6.564444 8.124337 11.349841 6.695388 2.014998 10.266434 5.878774 3.724948 9.307618 7.910840 7.180568 9.956356 10.276211 8.009488 9.378838 7.486367 11.366241 5.044658 5.566951 3.241747 4.354632 6.360121 11.527432 7.946009 1.088329 11.039578 7.689617 10.096872 12.327773 11.260334 11.466677 4.508850 5.780087 6.029594 7.373661 11.745723 12.446694 10.723640 8.154584 8.107422 8.710779 1.791988 1.792482 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1399,1.3366,-1.1999;.0324,-1.2333,-1.164;1.0851,-1.329,.8223;4.7223,-1.5771,-.2707;-2.149,-.4553,2.9198;-5.1591,-.7257,-.6542;3.7136,-.695,-.6688;-1.6131,.4852,.8844;-3.1281,.3268,-.9458;2.4115,1.1714,-.1231;1.1092,.7246,-.4099;.1471,1.6692,-.8019;2.7168,2.5328,-.1962;3.4972,.2082,.2113;.4616,3.0201,-.8842;1.7471,3.4528,-.5777;.766,-.7135,-.168;4.242,.3242,1.5114;-1.9898,.6841,-.3684;-2.477,-.1908,1.6518;-3.9806,-.3276,-.1532;-3.7088,-.6357,1.1799;-.45,-2.5737,-.9518;4.9261,-2.5485,-1.2947;-.8475,-.033,3.3828;-5.4456,-.4156,-2.0294;3.7258,2.8636,.0209;-.3155,3.7114,-1.1848;1.9916,4.5065,-.6442;5.3182,.23,1.3536;3.936,-.5009,2.1623;4.0173,1.265,2.0131;-4.4043,-1.1791,1.8004;-1.021,-2.8191,-1.8441;-1.0874,-2.6064,-.0658;.3849,-3.2633,-.8208;5.2441,-2.0728,-2.2273;5.7146,-3.2035,-.9229;4.0132,-3.1254,-1.4697;-.7592,1.0538,3.3334;-.0589,-.4913,2.7855;-.7992,-.3718,4.4158;-5.4455,.6636,-2.1917;-4.71,-.8746,-2.6923;-6.4357,-.8299,-2.2097; 0.3502373 0.1301014 0.1244168 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 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= 686 RedAO= T EigKep= 1.18D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 8.94D-07 NBFU= 683 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= 704 702 702 702 704 MxSgAt= 45 MxSgA2= 45. 1 1.83452345e-01 1.19137260e-01 -1.04681390e-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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002199462 -0.004906430 -0.012296396 0.004839240 -0.002570190 -0.010950874 -0.001856867 0.009390415 0.012555755 -0.013478221 0.008678901 0.010070335 0.004511777 0.005473664 0.011644751 0.011840535 0.005698674 0.002518319 0.010930983 -0.005414062 -0.011259755 -0.009742745 -0.003060551 0.004982856 0.002596870 -0.002061135 -0.011458134 -0.002617053 0.000748257 0.000010244 0.000934301 0.002746617 -0.000675730 -0.006139712 -0.002734958 0.002022144 -0.004941846 -0.002322765 0.001469033 0.002159077 -0.008179849 0.007274781 0.002867273 -0.004556556 -0.001796466 -0.001564242 -0.005061763 0.000308221 -0.004658376 -0.009532769 -0.000119295 -0.002517007 -0.000557436 0.003777242 0.002738286 0.000590401 0.001330867 0.007066656 0.000829264 -0.005500252 -0.004310484 0.000250810 0.007439817 0.003358726 0.002598338 0.003088058 0.005220299 0.011205141 -0.001463492 -0.002537763 0.010641315 -0.008801059 -0.011186794 -0.002089196 0.006090423 0.004608995 -0.001820256 -0.012076215 -0.000992611 -0.000034414 0.000279966 0.001585744 0.000417720 -0.000288764 -0.000405065 -0.001535257 -0.000049683 -0.001506390 0.001285607 -0.001730518 0.000502049 0.002414051 -0.000095736 0.000839334 -0.001618086 0.000257118 -0.000067141 -0.000020567 -0.000063558 0.000605648 -0.000735840 -0.001423833 -0.000310885 -0.001815190 0.001879327 -0.002086611 -0.000638419 0.000887376 -0.000271656 -0.002504737 -0.000594846 -0.001320107 0.000444046 0.001335958 0.002191357 -0.000451617 0.001172292 0.001179629 -0.001549293 -0.001045243 -0.000108075 0.001386021 -0.002618318 0.000970896 0.000702110 0.001274080 -0.000824059 -0.001512804 0.001282620 -0.001846180 0.000964549 0.000569101 0.001542750 0.000818239 0.000787484 0.013478221 0.004892417 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.19163992540 -1275.19164247618 -0.000002550777 -1275.19164243748 0.000000038695 -1275.19164251696 -0.000000079477 -1275.19164251974 -0.000000002784 -1275.19164252028 -0.000000000542 -1275.19164252017 0.000000000118 -1275.19164252043 -0.000000000264 -1275.19164252038 0.000000000045 -1275.19164252 9 1.270282434583e+03 -7.914099260699e+03 2.901952520100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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) PT183407.400S Sat Sep 7 02:59:22 2024 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 O 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 H H H H H H H H H H H H H H H H H H H 0.061700 0.176949 -0.111972 0.183703 -0.152714 -0.144413 -0.316071 0.017345 -0.215605 0.908071 0.182052 -0.254649 -0.203039 -0.379911 0.519876 -0.400016 -0.736646 -0.759505 -0.469316 0.222796 0.078602 -0.362111 -0.095337 -0.230054 -0.204681 -0.221293 0.124556 0.127829 0.132739 0.178016 0.186912 0.152115 0.133348 0.152990 0.163010 0.162505 0.143917 0.148400 0.137169 0.150915 0.185841 0.152625 0.159401 0.157870 0.156082 -0.00000 -19.17982 -19.17339 -19.17147 -19.16918 -19.16432 -19.11458 -14.35717 -14.31641 -14.31501 -10.31174 -10.31089 -10.28652 -10.28606 -10.25784 -10.22731 -10.22686 -10.22048 -10.21879 -10.21429 -10.20821 -10.20740 -10.19486 -10.19005 -10.18956 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1.47101 1.47931 1.48425 1.48913 1.49841 1.51228 1.52268 1.53087 1.53562 1.54171 1.54624 1.54777 1.55323 1.56095 1.56614 1.56785 1.58099 1.58293 1.58896 1.59729 1.59949 1.60229 1.61775 1.61912 1.62096 1.63315 1.64243 1.64737 1.65178 1.65817 1.66347 1.67189 1.67800 1.68740 1.69325 1.69396 1.70303 1.70631 1.71724 1.73070 1.73527 1.74358 1.74559 1.75631 1.76413 1.77202 1.78346 1.78893 1.79131 1.79893 1.81165 1.81617 1.83071 1.83904 1.84004 1.85333 1.87196 1.87425 1.88194 1.89314 1.91359 1.93419 1.93815 1.94081 1.94391 1.95619 1.95913 1.97085 1.97946 1.98906 1.99546 1.99986 2.00629 2.00801 2.02379 2.03568 2.04210 2.05153 2.06824 2.09015 2.09650 2.09900 2.10626 2.10869 2.11948 2.12368 2.12681 2.14424 2.14838 2.15959 2.16956 2.17860 2.19733 2.20649 2.22195 2.23554 2.25781 2.28184 2.30614 2.32258 2.32486 2.34033 2.36211 2.36917 2.37279 2.40067 2.41901 2.42278 2.43071 2.43823 2.44139 2.44951 2.46416 2.46756 2.48934 2.49411 2.49521 2.51155 2.51975 2.53051 2.53389 2.53604 2.54162 2.55128 2.55674 2.56824 2.57565 2.58214 2.59688 2.60012 2.61575 2.62213 2.63650 2.65444 2.66204 2.66875 2.67669 2.68221 2.69548 2.70959 2.72067 2.72587 2.74302 2.74817 2.75690 2.76198 2.76556 2.76962 2.77761 2.78749 2.80344 2.81473 2.82765 2.83157 2.83819 2.83945 2.85078 2.85735 2.86481 2.86935 2.87786 2.88536 2.89305 2.90157 2.90802 2.92707 2.95562 2.97284 2.99533 3.01176 3.01743 3.02408 3.02882 3.05126 3.05748 3.06607 3.06737 3.07985 3.09945 3.10731 3.12240 3.13738 3.14499 3.15045 3.16052 3.18836 3.19098 3.21700 3.22027 3.22992 3.24270 3.24469 3.26646 3.27413 3.30501 3.34299 3.34738 3.35880 3.36749 3.38088 3.39257 3.41563 3.45562 3.46578 3.48226 3.52467 3.55382 3.57484 3.59042 3.62610 3.67256 3.68422 3.73456 3.76941 3.78545 3.78810 3.79124 3.80057 3.80470 3.80910 3.81308 3.84657 3.85652 3.89314 3.90252 3.95535 3.99952 4.00450 4.00845 4.02811 4.04198 4.04701 4.07289 4.08123 4.08779 4.13433 4.13787 4.16022 4.19783 4.24896 4.27451 4.30545 4.32351 4.43366 4.47244 4.61589 4.70704 4.85129 4.91418 5.01652 5.03213 5.04432 5.15439 5.17415 5.21699 5.26994 5.30028 5.36654 5.39340 5.43255 5.46675 5.47653 5.63943 5.73939 5.75207 5.83675 5.91537 5.99314 23.58343 23.75248 23.87406 23.89630 23.90713 23.91330 23.91502 23.92592 23.93737 23.94460 23.94934 23.96386 23.98824 24.05926 24.08112 24.10295 24.17578 35.57677 35.65838 35.72849 49.91659 49.93059 49.94106 49.98455 50.01544 50.04546 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 O 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 H H H H H H H H H H H H H H H H H H H 0.037821 0.151766 -0.105630 0.131427 -0.162012 -0.154743 -0.256061 -0.011548 -0.211836 0.816538 0.240591 -0.254882 -0.187359 -0.434628 0.493028 -0.388535 -0.713770 -0.719618 -0.377019 0.156838 0.050421 -0.300317 -0.096242 -0.226399 -0.207350 -0.219414 0.126311 0.131597 0.135678 0.178924 0.191086 0.151239 0.136048 0.154598 0.166436 0.165135 0.144904 0.149109 0.139365 0.152270 0.191943 0.153858 0.161158 0.160952 0.158320 -0.00000 1.39801787e-01 1.85919577e-01 -5.25798665e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3553 0.4726 -0.1336 0.6062 -141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776 1.4512 5.6976 -7.1488 3.6031 6.8584 6.8776 -10.5424 -11.5573 19.8902 26.1083 -13.0107 -47.0921 -10.6821 -17.5013 -24.8101 8.3877 -7988.3861 -2092.3073 -1743.7269 -110.2681 221.6283 -49.5918 8.5305 75.2255 33.0789 -1660.1044 -1604.1227 -694.1602 94.8247 -32.8345 -17.1709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1275.1916425 5.873E-9 9.938E-6 1.483983,3.5203576,-5.0043405,2.6773865,-5.4738266,-5.1039194 C01 [X(C17H19N3O6)] -0.150808 -0.1787365 -0.0467494 -0.000008585 -0.000010241 0.000010285 -0.000016404 -0.000006509 0.000017389 -0.000013072 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0375,-1.4223,-1.1641;.0273,1.2149,-1.2328;-1.0285,1.4501,.7402;-4.637,1.882,-.3898;2.1333,.4569,2.8942;5.1742,.4059,-.6635;-3.6829,.9249,-.747;1.5512,-.5242,.8909;3.0833,-.5289,-.932;-2.5026,-.997,-.1222;-1.1735,-.6428,-.4151;-.2699,-1.6592,-.7642;-2.8916,-2.3385,-.1472;-3.5281,.0436,.1677;-.6674,-2.9902,-.7989;-1.979,-3.3306,-.4866;-.7427,.7793,-.224;-4.2859,.0228,1.4653;1.9218,-.793,-.3507;2.4512,.1252,1.6395;3.9704,.1007,-.1575;3.7109,.4749,1.1611;.591,2.5298,-1.0666;-4.7743,2.8251,-1.4508;.8054,.1338,3.3622;5.4485,.0273,-2.024;-3.9205,-2.5978,.074;.0669,-3.7391,-1.0675;-2.2882,-4.3689,-.516;-5.3533,.1776,1.2956;-3.9328,.8512,2.0875;-4.123,-.9107,2.0032;4.4354,.997,1.7665;1.1811,2.7057,-1.9629;1.2243,2.5562,-.1775;-.2001,3.2743,-.9679;-5.1161,2.3354,-2.3676;-5.5226,3.5413,-1.1097;-3.8263,3.3374,-1.6398;.6499,-.9466,3.3524;.0502,.6173,2.7421;.7725,.5134,4.3815;5.3822,-1.0551,-2.1462;4.7465,.5058,-2.7093;6.4634,.3724,-2.2118; Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization pyriminobac-methyl_Z CONF2 gas EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0375,-1.4223,-1.1641;.0273,1.2149,-1.2328;-1.0285,1.4501,.7402;-4.637,1.882,-.3898;2.1333,.4569,2.8942;5.1742,.4059,-.6635;-3.6829,.9249,-.747;1.5512,-.5242,.8909;3.0833,-.5289,-.932;-2.5026,-.997,-.1222;-1.1735,-.6428,-.4151;-.2699,-1.6592,-.7642;-2.8916,-2.3385,-.1472;-3.5281,.0436,.1677;-.6674,-2.9902,-.7989;-1.979,-3.3306,-.4866;-.7427,.7793,-.224;-4.2859,.0228,1.4653;1.9218,-.793,-.3507;2.4512,.1252,1.6395;3.9704,.1007,-.1575;3.7109,.4749,1.1611;.591,2.5298,-1.0666;-4.7743,2.8251,-1.4508;.8054,.1338,3.3622;5.4485,.0273,-2.024;-3.9205,-2.5978,.074;.0669,-3.7391,-1.0675;-2.2882,-4.3689,-.516;-5.3533,.1776,1.2956;-3.9328,.8512,2.0875;-4.123,-.9107,2.0032;4.4354,.997,1.7665;1.1811,2.7057,-1.9629;1.2243,2.5562,-.1775;-.2001,3.2743,-.9679;-5.1161,2.3354,-2.3676;-5.5226,3.5413,-1.1097;-3.8263,3.3374,-1.6398;.6499,-.9466,3.3524;.0502,.6173,2.7421;.7725,.5134,4.3815;5.3822,-1.0551,-2.1462;4.7465,.5058,-2.7093;6.4634,.3724,-2.2118; Optimization pyriminobac-methyl_Z CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 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 1 1 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 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 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 1.0078250 1.0078250 0 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 1 1 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3876 1.3563 1.3418 1.4403 1.2089 1.3979 1.4261 1.3362 1.4445 1.341 1.4386 1.2796 1.3232 1.3387 1.3255 1.3354 1.4063 1.3971 1.4894 1.4041 1.4982 1.3895 1.3901 1.0838 1.5028 1.3906 1.0826 1.0837 1.0918 1.0945 1.0896 1.3921 1.395 1.0789 1.0874 1.0919 1.0908 1.0942 1.0905 1.0941 1.0915 1.0903 1.0882 1.0913 1.0914 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.3765 115.7396 109.1735 117.87 117.9119 111.8118 115.7829 114.9442 120.0826 121.0186 118.8587 118.5368 118.9599 122.2641 123.6696 115.2099 121.0309 120.4563 119.3639 120.1581 115.1724 124.4512 120.372 119.9156 118.3451 121.7386 119.9589 120.1973 119.8422 123.7211 112.166 124.0931 110.9039 108.5241 111.2658 107.2443 110.1443 108.6313 118.3213 113.6239 128.054 119.0467 118.4053 122.5478 118.9976 117.557 123.4429 115.2017 122.4334 122.3648 105.3637 110.0599 110.4688 110.6438 110.9581 109.2987 110.9429 105.5262 110.7801 109.9819 109.6005 109.9433 110.4542 110.6882 104.6695 109.5831 110.444 110.9249 110.8152 110.8409 104.9211 108.993 110.5981 110.6389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 60.1128 -123.3045 6.62 -173.6867 4.1785 -174.2603 179.5153 60.2031 -60.5839 -179.4105 61.2146 -179.7022 -60.7511 -2.13 177.6938 62.4174 -59.1319 -178.7015 -0.3591 -179.8105 -60.688 60.4617 179.9179 -178.6148 0.6279 -178.5008 1.856 178.4769 -1.3392 179.4803 -0.8626 179.899 -0.6838 1.685 -172.8256 -175.9873 9.5022 -1.2878 -179.5975 176.4344 -1.8752 56.5838 -122.6924 -121.1164 59.6074 175.2887 -1.1029 -10.3919 173.2165 -137.5682 43.9999 48.1356 -130.2964 -176.5811 3.7164 0.1 -179.6025 0.2627 -179.2809 178.5589 -0.9847 46.6367 -70.9214 169.6092 -134.1577 108.2841 -11.1852 0.3326 179.8778 -179.9753 -0.4301 -179.7774 0.2766 0.0398 -179.9062 -179.5374 0.4087 1.0377 -179.0163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00269 0.00303 0.00366 0.00437 0.00499 0.00581 0.01183 0.01212 0.01400 0.01513 0.01566 0.01721 0.01762 0.01850 0.01885 0.01983 0.02034 0.02151 0.02180 0.02300 0.02430 0.02460 0.02684 0.02803 0.03392 0.04340 0.04685 0.05382 0.05661 0.06035 0.06126 0.06686 0.08285 0.08344 0.08378 0.08396 0.08469 0.08471 0.08491 0.08567 0.09817 0.10998 0.11853 0.12174 0.12281 0.12391 0.12762 0.12792 0.12864 0.12989 0.13949 0.15385 0.17350 0.17618 0.17853 0.17944 0.18434 0.18515 0.18638 0.18676 0.18703 0.18817 0.18917 0.19018 0.19251 0.19391 0.19441 0.20147 0.20687 0.22241 0.22994 0.23101 0.23480 0.23780 0.24066 0.24461 0.24709 0.25180 0.27256 0.28987 0.30476 0.31260 0.31949 0.32324 0.32795 0.32816 0.33322 0.33497 0.33570 0.33579 0.33654 0.33726 0.33849 0.34067 0.34210 0.34283 0.34368 0.34567 0.34713 0.35076 0.35391 0.35719 0.35821 0.35949 0.36169 0.36740 0.36999 0.37492 0.37704 0.38149 0.40622 0.41007 0.41820 0.44275 0.45336 0.45968 0.47344 0.47609 0.48324 0.50282 0.50748 0.53299 0.56977 0.58617 0.61070 0.72965 0.73952 0.84555 Angle between quadratic step and forces= 71.30 degrees. 1 2 0.00020044 0.00000003 0.00000002 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 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 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 2.62219 2.56301 2.53561 2.72169 2.28448 2.64158 2.69502 2.52501 2.72973 2.53417 2.71851 2.41803 2.50057 2.52984 2.50481 2.52348 2.65760 2.64005 2.81458 2.65336 2.83113 2.62574 2.62694 2.04810 2.83989 2.62777 2.04587 2.04793 2.06321 2.06837 2.05913 2.63069 2.63611 2.03887 2.05494 2.06335 2.06135 2.06767 2.06067 2.06746 2.06272 2.06033 2.05641 2.06235 2.06247 2.05664 2.11842 2.02004 1.90544 2.05722 2.05795 1.95148 2.02079 2.00615 2.09584 2.11217 2.07448 2.06886 2.07624 2.13391 2.15844 2.01079 2.11239 2.10236 2.08329 2.09715 2.01014 2.17208 2.10089 2.09292 2.06551 2.12474 2.09368 2.09784 2.09164 2.15934 1.95767 2.16583 1.93564 1.89410 1.94195 1.87177 1.92238 1.89597 2.06510 1.98311 2.23496 2.07776 2.06656 2.13886 2.07690 2.05176 2.15449 2.01065 2.13687 2.13567 1.83894 1.92091 1.92804 1.93110 1.93658 1.90762 1.93632 1.84178 1.93348 1.91955 1.91289 1.91887 1.92779 1.93187 1.82683 1.91259 1.92761 1.93600 1.93409 1.93454 1.83122 1.90229 1.93030 1.93101 1.04917 -2.15207 0.11554 -3.03141 0.07293 -3.04142 3.13313 1.05074 -1.05739 -3.13130 1.06840 -3.13640 -1.06031 -0.03718 3.10134 1.08939 -1.03205 -3.11893 -0.00627 -3.13829 -1.05921 1.05526 3.14016 -3.11742 0.01096 -3.11543 0.03239 3.11501 -0.02337 3.13252 -0.01505 3.13983 -0.01193 0.02941 -3.01638 -3.07156 0.16584 -0.02248 -3.13457 3.07936 -0.03273 0.98757 -2.14139 -2.11388 1.04035 3.05937 -0.01925 -0.18137 3.02320 -2.40102 0.76794 0.84013 -2.27410 -3.08192 0.06486 0.00175 -3.13466 0.00459 -3.12904 3.11644 -0.01719 0.81396 -1.23781 2.96024 -2.34149 1.88991 -0.19522 0.00580 3.13946 -3.14116 -0.00751 -3.13771 0.00483 0.00070 -3.13996 -3.13352 0.00713 0.01811 -3.12442 -0.00001 -0.00000 -0.00003 -0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00011 0.00011 0.00010 0.00012 0.00011 0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00001 -0.00008 0.00001 0.00006 0.00005 -0.00008 -0.00006 0.00008 0.00001 -0.00003 0.00002 -0.00002 0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00006 0.00000 -0.00004 0.00006 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00025 -0.00024 0.00014 0.00008 0.00014 0.00014 -0.00005 -0.00004 -0.00004 0.00005 0.00027 0.00026 0.00026 0.00013 0.00006 0.00027 0.00024 0.00023 -0.00011 -0.00009 0.00030 0.00030 0.00028 0.00003 0.00003 -0.00008 -0.00001 -0.00002 0.00005 0.00005 -0.00002 0.00004 0.00002 0.00001 -0.00006 0.00004 -0.00003 -0.00006 -0.00004 -0.00009 -0.00007 -0.00010 -0.00010 -0.00007 -0.00007 0.00007 0.00006 0.00015 0.00014 0.00001 0.00001 -0.00006 -0.00007 -0.00008 -0.00005 -0.00007 -0.00004 0.00005 0.00004 0.00003 0.00001 0.00009 0.00011 0.00011 0.00010 0.00012 0.00011 0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00001 -0.00002 0.00002 0.00000 2.62214 2.56302 2.53552 2.72170 2.28454 2.64162 2.69494 2.52495 2.72981 2.53418 2.71848 2.41804 2.50056 2.52989 2.50483 2.52350 2.65759 2.64005 2.81455 2.65337 2.83112 2.62576 2.62694 2.04810 2.83990 2.62776 2.04587 2.04793 2.06321 2.06838 2.05913 2.63069 2.63610 2.03887 2.05494 2.06336 2.06135 2.06769 2.06068 2.06748 2.06272 2.06031 2.05640 2.06235 2.06248 2.05665 2.11848 2.02005 1.90544 2.05723 2.05798 1.95147 2.02078 2.00610 2.09585 2.11218 2.07445 2.06886 2.07627 2.13389 2.15851 2.01075 2.11237 2.10235 2.08330 2.09716 2.01013 2.17207 2.10091 2.09294 2.06550 2.12474 2.09368 2.09785 2.09163 2.15935 1.95769 2.16581 1.93563 1.89410 1.94197 1.87176 1.92239 1.89598 2.06509 1.98307 2.23501 2.07775 2.06659 2.13884 2.07690 2.05173 2.15451 2.01067 2.13689 2.13563 1.83893 1.92089 1.92805 1.93111 1.93660 1.90763 1.93636 1.84179 1.93351 1.91952 1.91286 1.91885 1.92773 1.93187 1.82678 1.91264 1.92762 1.93603 1.93412 1.93455 1.83122 1.90227 1.93030 1.93099 1.04892 -2.15231 0.11568 -3.03133 0.07307 -3.04128 3.13308 1.05070 -1.05743 -3.13126 1.06866 -3.13613 -1.06005 -0.03704 3.10140 1.08966 -1.03181 -3.11870 -0.00638 -3.13837 -1.05891 1.05556 3.14044 -3.11739 0.01099 -3.11551 0.03238 3.11499 -0.02332 3.13257 -0.01508 3.13987 -0.01192 0.02941 -3.01644 -3.07152 0.16581 -0.02254 -3.13461 3.07927 -0.03280 0.98747 -2.14149 -2.11395 1.04027 3.05943 -0.01919 -0.18123 3.02333 -2.40100 0.76795 0.84006 -2.27417 -3.08200 0.06481 0.00167 -3.13469 0.00464 -3.12901 3.11647 -0.01717 0.81406 -1.23770 2.96035 -2.34140 1.89003 -0.19511 0.00582 3.13949 -3.14118 -0.00751 -3.13769 0.00486 0.00064 -3.14000 -3.13352 0.00711 0.01813 -3.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001025 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.250175e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3876 1.3563 1.3418 1.4403 1.2089 1.3979 1.4261 1.3362 1.4445 1.341 1.4386 1.2796 1.3232 1.3387 1.3255 1.3354 1.4063 1.3971 1.4894 1.4041 1.4982 1.3895 1.3901 1.0838 1.5028 1.3906 1.0826 1.0837 1.0918 1.0945 1.0896 1.3921 1.395 1.0789 1.0874 1.0919 1.0908 1.0942 1.0905 1.0941 1.0915 1.0903 1.0882 1.0913 1.0914 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.3765 115.7396 109.1735 117.87 117.9119 111.8118 115.7829 114.9442 120.0826 121.0186 118.8587 118.5368 118.9599 122.2641 123.6696 115.2099 121.0309 120.4563 119.3639 120.1581 115.1724 124.4512 120.372 119.9156 118.3451 121.7386 119.9589 120.1973 119.8422 123.7211 112.166 124.0931 110.9039 108.5241 111.2658 107.2443 110.1443 108.6313 118.3213 113.6239 128.054 119.0467 118.4053 122.5478 118.9976 117.557 123.4429 115.2017 122.4334 122.3648 105.3637 110.0599 110.4688 110.6438 110.9581 109.2987 110.9429 105.5262 110.7801 109.9819 109.6005 109.9433 110.4542 110.6882 104.6695 109.5831 110.444 110.9249 110.8152 110.8409 104.9211 108.993 110.5981 110.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 60.1128 -123.3045 6.62 -173.6867 4.1785 -174.2603 179.5153 60.2031 -60.5839 -179.4105 61.2146 -179.7022 -60.7511 -2.13 177.6938 62.4174 -59.1319 -178.7015 -0.3591 -179.8105 -60.688 60.4617 179.9179 -178.6148 0.6279 -178.5008 1.856 178.4769 -1.3392 179.4803 -0.8626 179.899 -0.6838 1.685 -172.8256 -175.9873 9.5022 -1.2878 -179.5975 176.4344 -1.8752 56.5838 -122.6924 -121.1164 59.6074 175.2887 -1.1029 -10.3919 173.2165 -137.5682 43.9999 48.1356 -130.2964 -176.5811 3.7164 0.1 -179.6025 0.2627 -179.2809 178.5589 -0.9847 46.6367 -70.9214 169.6092 -134.1577 108.2841 -11.1852 0.3326 179.8778 -179.9753 -0.4301 -179.7774 0.2766 0.0398 -179.9062 -179.5374 0.4087 1.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2466.7216851479 45 45 45 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 -0.0490216531 0.000000 2.824929 0.000000 4.018180 2.250067 0.000000 6.612026 4.786622 3.805921 0.000000 4.604521 4.694851 3.952591 7.658516 0.000000 4.550273 5.241103 6.444738 9.925447 4.680530 0.000000 5.288296 3.753146 3.087662 1.397863 6.877890 8.872736 0.000000 2.300732 3.139568 3.252038 6.762015 2.305332 4.050600 5.672647 0.000000 2.244384 3.531365 4.860029 8.106192 4.063743 2.306028 6.923140 2.381215 0.000000 3.714743 3.539278 2.984143 3.593864 5.718740 7.822736 2.340270 4.205201 5.663726 0.000000 2.461149 2.358344 2.395069 4.286206 4.805813 6.438572 2.977417 3.023902 4.289607 1.406343 0.000000 1.387604 2.927255 3.536525 5.634964 4.861786 5.823514 4.280990 2.709995 3.542582 2.415772 1.404097 0.000000 4.160786 4.725034 4.314246 4.573663 6.504924 8.535617 3.411109 4.910040 6.292137 1.397053 2.428827 2.777724 0.000000 4.976696 3.996789 2.924734 2.218217 6.297263 8.749423 1.279565 5.161868 6.726650 1.489409 2.520898 3.792622 2.485696 0.000000 2.344900 4.284167 4.713363 6.297944 5.776227 6.758429 4.942068 3.722726 4.488172 2.792675 2.431788 1.389482 2.407632 4.280394 0.000000 3.633193 5.024340 5.026340 5.852039 6.533422 8.072249 4.591344 4.715488 5.803013 2.419292 2.806797 2.406557 1.390116 3.770033 1.390554 0.000000 2.983311 1.341786 1.208892 4.050809 4.254243 5.944997 2.989888 2.864335 4.105035 2.502533 1.498171 2.542023 3.787414 2.907383 3.813826 4.299838 0.000000 6.110750 5.225386 3.629557 2.649781 6.590616 9.704268 2.464010 5.890801 7.768979 2.596188 3.696780 4.891675 3.181200 1.502807 5.224797 4.514144 3.997507 0.000000 1.356288 2.898080 3.863385 7.083442 3.483683 3.480484 5.875439 1.323247 1.325490 4.434986 3.099583 2.392636 5.059540 5.538002 3.425244 4.655506 3.096406 6.519092 0.000000 3.500497 3.913165 3.830496 7.579457 1.336176 3.577334 6.630445 1.338732 2.727622 5.376228 4.236774 4.045567 6.148881 6.158345 5.037599 6.007500 3.755260 6.740193 2.254824 0.000000 3.454651 4.236276 5.255117 8.792937 3.579770 1.341023 7.720162 2.709632 1.335366 6.565575 5.203786 4.630964 7.282724 7.505792 5.610210 6.875880 4.762245 8.414681 2.243452 2.353225 0.000000 4.019035 4.455056 4.857028 8.606645 2.343720 2.339906 7.649362 2.394880 2.404649 6.513190 5.252767 4.909994 7.295256 7.319591 5.917579 7.040710 4.674027 8.015405 2.663453 1.392101 1.394970 0.000000 3.978456 1.440258 2.655781 5.311337 4.728996 5.067451 4.576551 3.752440 3.947826 4.785483 3.688321 4.287304 6.056007 4.967094 5.667986 6.425427 2.356534 6.039871 3.650286 4.070058 4.259998 4.349648 0.000000 7.204183 5.069096 4.552146 1.426141 8.497166 10.268656 2.301604 7.530852 8.559246 4.640460 5.105382 6.393024 5.648635 3.451013 7.149111 6.829101 4.684425 4.073667 7.690145 8.309491 9.250166 9.183958 5.387165 0.000000 4.791929 4.784156 3.459885 6.837713 1.444510 5.947012 6.136482 2.663942 4.905916 4.935879 4.334460 4.625835 5.665362 5.384437 5.407674 5.879483 3.959084 5.434366 3.986288 2.382542 4.733556 3.661047 5.039950 7.844821 0.000000 4.721983 5.605839 7.184471 10.384026 5.946757 1.438571 9.263857 4.897890 2.663799 8.239307 6.847498 6.093545 8.870024 9.240270 6.928942 8.294959 6.491273 10.340873 3.988826 4.734378 2.382007 3.655709 5.547429 10.614206 7.112006 0.000000 5.243731 5.641758 5.019231 4.560380 7.343836 9.606227 3.624824 5.908169 7.371947 2.147400 3.406888 3.861383 1.083808 2.671966 3.390959 2.149623 4.646643 2.989400 6.129380 7.103809 8.342768 8.298259 6.924364 5.697514 6.372391 9.953399 0.000000 2.513814 4.956955 5.603185 7.360897 6.129532 6.590125 5.993012 4.046495 4.407165 3.874929 3.398666 2.128653 3.400169 5.362640 1.082628 2.165547 4.667202 6.285971 3.554445 5.286406 5.550695 6.000271 6.290813 8.165335 5.930149 6.637996 4.301678 0.000000 4.490342 6.087227 6.084865 6.678801 7.380156 8.860504 5.479243 5.612674 6.616054 3.401576 3.890514 3.387823 2.149964 4.634038 2.146593 1.083720 5.383054 5.215648 5.526136 6.877900 7.699117 7.890758 7.495681 7.668624 6.699603 9.025369 2.479749 2.499421 0.000000 7.032231 6.034842 4.542181 2.501703 7.660428 10.710669 2.742326 6.951883 8.754279 3.393504 4.590220 5.784253 3.804228 2.149727 6.031528 5.183611 4.891644 1.091803 7.521863 7.812277 9.436577 9.070098 6.815235 3.858341 6.496350 11.301331 3.353758 7.092411 5.774650 0.000000 6.359730 5.180663 3.257143 2.774102 6.132194 9.523901 2.846415 5.779146 7.761975 3.216193 4.013615 5.277461 4.031395 2.121700 5.809519 5.284990 3.940161 1.094537 6.551657 6.440814 8.250137 7.708901 5.764662 4.138093 4.958883 10.275802 3.993662 6.857252 6.060661 1.760274 0.000000 6.076578 5.675817 4.091989 3.713493 6.465665 9.761304 3.335625 5.795125 7.790519 2.674034 3.823566 4.802646 2.859939 2.152579 4.910947 4.080723 4.386638 1.089643 6.487964 6.665277 8.437716 7.999959 6.594139 5.129363 5.217941 10.426476 2.570800 5.914716 4.655296 1.788511 1.774087 0.000000 5.097752 5.336203 5.577941 9.367131 2.619784 2.607751 8.498884 3.376294 3.382080 7.461904 6.237703 5.966584 8.274899 8.178203 6.965460 8.059115 5.551870 8.780766 3.742336 2.170966 2.172870 1.078923 5.015561 9.925355 4.058108 4.041631 9.252453 7.038929 8.899979 9.834242 8.375692 8.771647 0.000000 4.207036 2.021570 3.710216 6.083072 5.436473 4.787733 5.320600 4.325909 3.891508 5.537862 4.376359 4.753442 6.732649 5.814030 6.100448 6.971576 3.230485 6.988468 3.922872 4.609710 4.222097 4.597420 1.087428 5.978574 5.925589 5.038649 7.635581 6.601454 8.011217 7.727030 6.782127 7.545975 5.236348 0.000000 4.103238 2.084550 2.672188 5.903780 3.829959 4.523482 5.202529 3.276760 3.680075 5.149549 4.004945 4.510730 6.395314 5.386777 5.892965 6.709018 2.651170 6.283227 3.425427 3.273596 3.683917 3.508182 1.091880 6.138123 4.309622 5.258198 7.286628 6.462391 7.772300 7.147853 5.884976 6.735568 4.064731 1.792181 0.000000 4.860920 2.088785 2.632834 4.686078 5.319646 6.099473 4.207035 4.577255 5.024590 4.925551 4.073986 4.938290 6.278733 4.775263 6.284229 6.857233 2.659545 5.760816 4.628879 4.872895 5.303028 5.259859 1.090819 4.621517 5.442806 6.600348 7.029125 7.019233 7.936196 6.424062 5.398214 6.459973 5.843965 1.794701 1.780267 0.000000 7.309944 5.384921 5.210586 2.084847 9.152478 10.607365 2.582600 7.952838 8.803105 4.793359 5.312769 6.481773 5.632392 3.768529 7.114319 6.744113 5.112946 4.552810 7.961509 8.843386 9.614712 9.686542 5.856714 1.094163 8.528855 10.819160 5.632671 8.090257 7.508137 4.258048 4.842595 5.534179 10.493495 6.320994 6.711561 5.196862 0.000000 8.226480 6.018975 5.290710 2.013840 9.173677 11.155732 3.218924 8.400538 9.521496 5.539932 6.074824 7.399700 6.513107 4.224180 8.144311 7.756833 5.591034 4.532053 8.647545 9.099941 10.142052 9.990849 6.196828 1.090462 8.464761 11.556261 6.454139 9.178637 8.566446 4.138635 4.470570 5.609731 10.672769 6.809184 6.881795 5.331038 1.789343 0.000000 6.821861 4.418221 4.129623 2.082775 8.023129 9.516062 2.576452 7.087593 7.949317 4.779325 4.937539 6.195260 5.942885 3.769001 7.122118 7.014634 4.249304 4.565014 7.194586 7.776824 8.571011 8.535156 4.526945 1.094055 7.532308 9.855206 6.178386 8.096982 7.938220 4.575196 4.481673 5.604092 9.237787 5.057386 5.315698 3.688438 1.788098 1.788833 0.000000 4.558036 5.107250 3.922364 7.068041 2.092867 6.198935 6.251474 2.655199 4.944937 4.691929 4.196633 4.277918 5.169852 5.345884 4.810927 5.228096 4.208214 5.372465 3.918447 2.706992 4.943916 4.023985 5.622869 8.168137 1.091544 7.271945 5.861961 5.260581 5.942156 6.444592 5.082658 4.960053 4.541228 6.471034 5.005966 6.099529 8.759924 8.840295 7.956824 0.000000 4.515876 4.019607 2.421700 5.777408 2.094780 6.156182 5.119020 2.642568 4.900255 4.162574 3.612961 4.192758 5.073390 4.445297 5.105635 5.488921 3.074525 4.559113 3.880321 2.687547 4.903337 3.990110 4.296066 6.762409 1.090279 7.225326 5.763797 5.787173 6.398838 5.611002 4.043220 4.505118 4.508464 5.270414 3.696163 4.570192 7.466636 7.378438 6.451878 1.782680 0.000000 5.879702 5.706843 4.168985 7.341836 2.016670 6.696192 6.806035 3.723910 5.887230 5.769875 5.303948 5.682015 6.486033 6.039231 6.417538 6.785703 4.855695 5.859444 5.041918 3.238432 5.567715 4.359697 5.812150 8.374210 1.088205 7.945545 7.089272 6.947870 7.562392 6.867433 5.245682 5.625863 4.526468 6.724966 5.016163 6.098016 9.140347 8.885390 8.085830 1.790377 1.794537 0.000000 4.469360 5.887451 7.463558 10.587558 6.184452 2.091967 9.383736 4.917524 2.652552 8.140654 6.792909 5.849848 8.608098 9.271151 6.492848 7.881538 6.676422 10.376754 3.907328 4.931059 2.698901 4.009012 6.080512 10.894676 7.259683 1.091347 9.687550 6.051466 8.513149 11.340880 10.408061 10.372414 4.518534 5.641506 5.848560 7.162001 11.034365 11.879158 10.215002 7.255457 7.424472 8.143744 0.000000 4.456651 4.995398 6.792778 9.763472 6.183058 2.092330 8.665008 4.922593 2.644908 7.842306 6.452082 5.799594 8.543794 8.772695 6.721781 8.055487 6.031876 9.962203 3.902465 4.932024 2.697779 4.006618 4.905444 9.879756 7.247991 1.091410 9.617492 6.527971 8.835213 10.869809 9.922683 10.143101 4.513396 4.255477 4.797947 5.930104 10.036676 10.827144 9.091475 7.458961 7.196200 8.128469 1.776940 0.000000 5.810225 6.564444 8.124337 11.349841 6.695388 2.014998 10.266434 5.878774 3.724948 9.307618 7.910840 7.180568 9.956356 10.276211 8.009488 9.378838 7.486367 11.366241 5.044658 5.566951 3.241747 4.354632 6.360121 11.527432 7.946009 1.088329 11.039578 7.689617 10.096872 12.327773 11.260334 11.466677 4.508850 5.780087 6.029594 7.373661 11.745723 12.446694 10.723640 8.154584 8.107422 8.710779 1.791988 1.792482 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1399,1.3366,-1.1999;.0324,-1.2333,-1.164;1.0851,-1.329,.8223;4.7223,-1.5771,-.2707;-2.149,-.4553,2.9198;-5.1591,-.7257,-.6542;3.7136,-.695,-.6688;-1.6131,.4852,.8844;-3.1281,.3268,-.9458;2.4115,1.1714,-.1231;1.1092,.7246,-.4099;.1471,1.6692,-.8019;2.7168,2.5328,-.1962;3.4972,.2082,.2113;.4616,3.0201,-.8842;1.7471,3.4528,-.5777;.766,-.7135,-.168;4.242,.3242,1.5114;-1.9898,.6841,-.3684;-2.477,-.1908,1.6518;-3.9806,-.3276,-.1532;-3.7088,-.6357,1.1799;-.45,-2.5737,-.9518;4.9261,-2.5485,-1.2947;-.8475,-.033,3.3828;-5.4456,-.4156,-2.0294;3.7258,2.8636,.0209;-.3155,3.7114,-1.1848;1.9916,4.5065,-.6442;5.3182,.23,1.3536;3.936,-.5009,2.1623;4.0173,1.265,2.0131;-4.4043,-1.1791,1.8004;-1.021,-2.8191,-1.8441;-1.0874,-2.6064,-.0658;.3849,-3.2633,-.8208;5.2441,-2.0728,-2.2273;5.7146,-3.2035,-.9229;4.0132,-3.1254,-1.4697;-.7592,1.0538,3.3334;-.0589,-.4913,2.7855;-.7992,-.3718,4.4158;-5.4455,.6636,-2.1917;-4.71,-.8746,-2.6923;-6.4357,-.8299,-2.2097; 0.3502373 0.1301014 0.1244168 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= 686 RedAO= T EigKep= 1.18D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 8.94D-07 NBFU= 683 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= 704 702 702 702 704 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.19164252044 -1275.19164252 1 1.270282435215e+03 -7.914099260460e+03 2.901952519230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 760000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.56% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.59D-14 1.00D-09 XBig12= 2.70D+02 5.51D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.59D-14 1.00D-09 XBig12= 7.41D+01 1.14D+00. 135 vectors produced by pass 2 Test12= 5.59D-14 1.00D-09 XBig12= 7.10D-01 8.02D-02. 135 vectors produced by pass 3 Test12= 5.59D-14 1.00D-09 XBig12= 3.31D-03 3.98D-03. 135 vectors produced by pass 4 Test12= 5.59D-14 1.00D-09 XBig12= 1.10D-05 1.81D-04. 122 vectors produced by pass 5 Test12= 5.59D-14 1.00D-09 XBig12= 1.72D-08 7.99D-06. 54 vectors produced by pass 6 Test12= 5.59D-14 1.00D-09 XBig12= 2.45D-11 3.29D-07. 3 vectors produced by pass 7 Test12= 5.59D-14 1.00D-09 XBig12= 3.22D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 854 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.806 9.748 241.749 22.689 -2.575 212.500 395.387 15.767 370.681 41.054 -17.116 341.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133028S Sat Sep 7 07:42:38 2024 -19.17982 -19.17339 -19.17147 -19.16918 -19.16432 -19.11458 -14.35717 -14.31641 -14.31501 -10.31174 -10.31089 -10.28652 -10.28606 -10.25784 -10.22731 -10.22686 -10.22048 -10.21879 -10.21429 -10.20821 -10.20740 -10.19486 -10.19005 -10.18956 -10.17820 -10.17369 -1.12070 -1.11186 -1.09508 -1.09201 -1.08963 -1.02733 -0.98420 -0.90218 -0.89948 -0.86891 -0.80724 -0.78901 -0.77493 -0.74325 -0.73810 -0.72956 -0.70342 -0.68711 -0.68446 -0.64588 -0.63548 -0.62009 -0.59293 -0.57207 -0.56343 -0.55208 -0.53988 -0.52182 -0.51965 -0.50340 -0.49890 -0.48754 -0.48729 -0.48216 -0.47935 -0.47888 -0.47764 -0.47242 -0.46666 -0.44751 -0.44283 -0.43488 -0.43115 -0.42341 -0.42153 -0.41907 -0.41055 -0.40494 -0.39592 -0.38776 -0.38066 -0.37531 -0.37180 -0.36666 -0.36499 -0.36081 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1.95619 1.95913 1.97085 1.97946 1.98906 1.99546 1.99986 2.00629 2.00801 2.02379 2.03568 2.04210 2.05153 2.06824 2.09015 2.09650 2.09900 2.10626 2.10869 2.11948 2.12368 2.12681 2.14424 2.14838 2.15959 2.16956 2.17860 2.19733 2.20649 2.22195 2.23554 2.25781 2.28184 2.30614 2.32258 2.32486 2.34033 2.36211 2.36917 2.37279 2.40067 2.41901 2.42278 2.43071 2.43823 2.44139 2.44951 2.46416 2.46756 2.48934 2.49411 2.49521 2.51155 2.51975 2.53051 2.53389 2.53604 2.54162 2.55128 2.55674 2.56824 2.57565 2.58214 2.59688 2.60012 2.61575 2.62213 2.63650 2.65444 2.66204 2.66875 2.67669 2.68221 2.69548 2.70959 2.72067 2.72587 2.74302 2.74817 2.75690 2.76198 2.76556 2.76962 2.77761 2.78749 2.80344 2.81473 2.82765 2.83157 2.83819 2.83945 2.85078 2.85735 2.86481 2.86935 2.87786 2.88536 2.89305 2.90157 2.90802 2.92707 2.95562 2.97284 2.99533 3.01176 3.01743 3.02408 3.02882 3.05126 3.05748 3.06607 3.06737 3.07985 3.09945 3.10731 3.12240 3.13738 3.14499 3.15045 3.16052 3.18836 3.19098 3.21700 3.22027 3.22992 3.24270 3.24469 3.26646 3.27413 3.30501 3.34299 3.34738 3.35880 3.36749 3.38088 3.39257 3.41563 3.45562 3.46578 3.48226 3.52467 3.55382 3.57484 3.59042 3.62610 3.67256 3.68422 3.73456 3.76941 3.78545 3.78810 3.79124 3.80057 3.80470 3.80910 3.81308 3.84657 3.85652 3.89314 3.90252 3.95535 3.99952 4.00450 4.00845 4.02811 4.04198 4.04701 4.07289 4.08123 4.08779 4.13433 4.13787 4.16022 4.19783 4.24896 4.27451 4.30545 4.32351 4.43366 4.47244 4.61589 4.70704 4.85129 4.91418 5.01652 5.03213 5.04432 5.15439 5.17415 5.21699 5.26994 5.30028 5.36654 5.39340 5.43255 5.46675 5.47653 5.63943 5.73939 5.75207 5.83675 5.91537 5.99314 23.58343 23.75248 23.87406 23.89630 23.90713 23.91330 23.91502 23.92592 23.93737 23.94460 23.94934 23.96386 23.98824 24.05926 24.08112 24.10295 24.17578 35.57677 35.65838 35.72849 49.91659 49.93059 49.94106 49.98455 50.01544 50.04546 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 O 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 H H H H H H H H H H H H H H H H H H H 0.037821 0.151766 -0.105630 0.131427 -0.162012 -0.154743 -0.256061 -0.011548 -0.211836 0.816538 0.240592 -0.254882 -0.187358 -0.434628 0.493028 -0.388535 -0.713770 -0.719618 -0.377020 0.156838 0.050421 -0.300317 -0.096242 -0.226399 -0.207350 -0.219414 0.126311 0.131597 0.135678 0.178924 0.191086 0.151239 0.136048 0.154599 0.166436 0.165135 0.144904 0.149109 0.139365 0.152270 0.191943 0.153858 0.161158 0.160952 0.158320 -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 O 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 0.037821 0.151766 -0.105630 0.131427 -0.162012 -0.154743 -0.256061 -0.011548 -0.211836 0.816538 0.240592 -0.254882 -0.061048 -0.434628 0.624625 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26.5962 30.1971 39.2273 59.4152 70.7619 79.6017 91.4489 99.0643 108.6502 124.0174 127.4479 134.1707 160.5708 160.8286 170.7839 183.3441 185.2281 198.8886 206.7466 217.2351 229.9288 246.3937 256.3398 260.9610 293.1178 301.6835 334.4363 344.2331 358.9049 386.2059 406.5915 429.6949 442.0167 473.7409 510.4336 551.5693 574.6562 604.5350 628.8560 637.2112 671.9775 684.8339 703.5451 710.5516 726.4579 735.3369 776.7951 786.7295 791.8317 830.9901 831.8053 842.3337 892.7448 920.2687 933.3523 958.0168 982.3933 993.4360 1002.3172 1017.8806 1037.3471 1040.2901 1076.7609 1079.5002 1085.9215 1094.9434 1138.9409 1158.2348 1171.5056 1172.2327 1172.5868 1177.7473 1189.5200 1204.0157 1212.5224 1215.5655 1220.8459 1224.5548 1250.8151 1294.6339 1319.8685 1325.6605 1341.6322 1389.9944 1398.3498 1426.4816 1438.1765 1460.5844 1465.0423 1473.1966 1476.7884 1477.6082 1481.9619 1482.8659 1484.4706 1490.2865 1495.0013 1496.9255 1503.0746 1503.3939 1505.5566 1507.2287 1515.0030 1594.9053 1615.1149 1629.4261 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1.0373 1.0295 1.0304 1.0301 1.1071 1.0968 1.1070 1.1066 1.1027 1.1054 1.1035 1.1065 1.1080 1.1062 1.0872 1.0930 1.0955 1.0940 0.0008 0.0016 0.0027 0.0047 0.0056 0.0135 0.0111 0.0097 0.0142 0.0224 0.0175 0.0189 0.0236 0.0362 0.0392 0.0258 0.0399 0.0365 0.0405 0.0904 0.1070 0.1227 0.1265 0.1697 0.2426 0.2193 0.2454 0.2872 0.4531 0.4089 0.4527 0.4945 0.6226 0.6293 0.6575 1.0554 0.8113 0.8273 1.1214 1.4787 1.2919 1.5624 1.3878 0.9399 3.4811 1.2706 1.3604 1.5047 1.1424 0.8596 1.1458 1.2067 2.1946 2.7898 0.7339 3.3511 3.2204 4.1376 0.7781 5.8610 5.0531 1.1614 1.0735 3.1168 1.6776 2.6109 2.6792 1.8677 1.6484 1.0289 1.0273 1.0399 1.0314 1.4608 1.1561 1.3804 1.4305 1.4290 1.8728 2.7464 4.3322 7.7657 8.8600 4.4715 8.3394 1.4040 2.7640 2.3173 1.4845 1.8537 2.1594 1.3593 1.5304 1.4874 1.3605 1.3556 1.3846 1.3952 1.4509 2.3390 1.4184 1.7674 2.1723 2.5337 13.5237 11.1995 12.0132 10.9966 17.2237 21.4219 5.5131 5.6271 5.6131 5.6237 5.6293 6.1835 6.1838 6.3278 6.3356 6.3394 6.3666 6.3697 6.4553 6.4859 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1.792482 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1399,1.3366,-1.1999;.0324,-1.2333,-1.164;1.0851,-1.329,.8223;4.7223,-1.5771,-.2707;-2.149,-.4553,2.9198;-5.1591,-.7257,-.6542;3.7136,-.695,-.6688;-1.6131,.4852,.8844;-3.1281,.3268,-.9458;2.4115,1.1714,-.1231;1.1092,.7246,-.4099;.1471,1.6692,-.8019;2.7168,2.5328,-.1962;3.4972,.2082,.2113;.4616,3.0201,-.8842;1.7471,3.4528,-.5777;.766,-.7135,-.168;4.242,.3242,1.5114;-1.9898,.6841,-.3684;-2.477,-.1908,1.6518;-3.9806,-.3276,-.1532;-3.7088,-.6357,1.1799;-.45,-2.5737,-.9518;4.9261,-2.5485,-1.2947;-.8475,-.033,3.3828;-5.4456,-.4156,-2.0294;3.7258,2.8636,.0209;-.3155,3.7114,-1.1848;1.9916,4.5065,-.6442;5.3182,.23,1.3536;3.936,-.5009,2.1623;4.0173,1.265,2.0131;-4.4043,-1.1791,1.8004;-1.021,-2.8191,-1.8441;-1.0874,-2.6064,-.0658;.3849,-3.2633,-.8208;5.2441,-2.0728,-2.2273;5.7146,-3.2035,-.9229;4.0132,-3.1254,-1.4697;-.7592,1.0538,3.3334;-.0589,-.4913,2.7855;-.7992,-.3718,4.4158;-5.4455,.6636,-2.1917;-4.71,-.8746,-2.6923;-6.4357,-.8299,-2.2097; 0.3502373 0.1301014 0.1244168 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= 686 RedAO= T EigKep= 1.18D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 8.94D-07 NBFU= 683 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.19164252025 -1275.19164252029 -0.000000000034 -1275.19164252 2 1.270282434754e+03 -7.914099255189e+03 2.901952514420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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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0.41325 0.41825 0.42427 0.42812 0.43859 0.43960 0.44464 0.44812 0.44976 0.45535 0.46012 0.46349 0.47181 0.47275 0.47528 0.48365 0.48390 0.49376 0.49646 0.50525 0.51198 0.51723 0.51939 0.52903 0.53434 0.53933 0.54599 0.54708 0.55540 0.56087 0.56754 0.57307 0.57815 0.58601 0.59302 0.59608 0.60452 0.60566 0.61488 0.61857 0.62250 0.62608 0.62642 0.64092 0.64391 0.64782 0.65033 0.65301 0.66184 0.66737 0.67209 0.67724 0.68532 0.68846 0.69154 0.70130 0.70318 0.70842 0.71458 0.71623 0.71791 0.72151 0.72784 0.73140 0.73544 0.73811 0.74109 0.75005 0.75220 0.75838 0.76657 0.76796 0.77501 0.78681 0.79157 0.79438 0.79746 0.81166 0.81687 0.82395 0.83304 0.83807 0.84226 0.84605 0.84962 0.86615 0.87507 0.89306 0.90662 0.91487 0.92156 0.92710 0.94040 0.94650 0.95894 0.96392 0.96558 0.97776 0.98190 0.99040 0.99742 0.99915 1.00886 1.01267 1.01962 1.02695 1.03575 1.04182 1.05156 1.05866 1.06530 1.07259 1.07703 1.08356 1.08498 1.08811 1.09938 1.10591 1.10985 1.11227 1.11653 1.12836 1.13813 1.14259 1.15459 1.17121 1.17610 1.17984 1.18958 1.19864 1.21049 1.21959 1.23221 1.23999 1.25518 1.26308 1.27533 1.28229 1.29093 1.29764 1.30511 1.32260 1.32485 1.33471 1.34822 1.35222 1.35436 1.36233 1.37133 1.37794 1.38018 1.39328 1.40227 1.41479 1.42639 1.43168 1.43884 1.44110 1.44634 1.45353 1.47101 1.47931 1.48425 1.48913 1.49841 1.51228 1.52268 1.53087 1.53562 1.54171 1.54624 1.54777 1.55323 1.56095 1.56614 1.56785 1.58099 1.58293 1.58896 1.59729 1.59949 1.60229 1.61775 1.61912 1.62096 1.63315 1.64243 1.64737 1.65178 1.65817 1.66347 1.67189 1.67800 1.68740 1.69325 1.69396 1.70303 1.70631 1.71724 1.73070 1.73527 1.74358 1.74559 1.75631 1.76413 1.77202 1.78346 1.78893 1.79131 1.79893 1.81165 1.81617 1.83071 1.83904 1.84004 1.85333 1.87196 1.87425 1.88194 1.89314 1.91359 1.93419 1.93815 1.94081 1.94391 1.95619 1.95913 1.97085 1.97946 1.98906 1.99546 1.99986 2.00629 2.00801 2.02379 2.03568 2.04210 2.05153 2.06824 2.09015 2.09650 2.09900 2.10626 2.10869 2.11948 2.12368 2.12681 2.14424 2.14838 2.15959 2.16956 2.17860 2.19733 2.20649 2.22195 2.23554 2.25781 2.28184 2.30614 2.32258 2.32486 2.34033 2.36211 2.36917 2.37279 2.40067 2.41901 2.42278 2.43071 2.43823 2.44139 2.44951 2.46416 2.46756 2.48934 2.49411 2.49521 2.51155 2.51975 2.53051 2.53389 2.53604 2.54162 2.55128 2.55674 2.56824 2.57565 2.58214 2.59688 2.60012 2.61575 2.62213 2.63650 2.65444 2.66204 2.66875 2.67669 2.68221 2.69548 2.70959 2.72067 2.72587 2.74302 2.74817 2.75690 2.76198 2.76556 2.76962 2.77761 2.78749 2.80344 2.81473 2.82765 2.83157 2.83819 2.83945 2.85078 2.85735 2.86481 2.86935 2.87786 2.88536 2.89305 2.90157 2.90802 2.92707 2.95562 2.97284 2.99533 3.01176 3.01743 3.02408 3.02882 3.05126 3.05748 3.06607 3.06737 3.07985 3.09945 3.10731 3.12240 3.13738 3.14499 3.15045 3.16052 3.18836 3.19098 3.21700 3.22027 3.22992 3.24270 3.24469 3.26646 3.27413 3.30501 3.34299 3.34738 3.35880 3.36749 3.38088 3.39257 3.41563 3.45562 3.46578 3.48226 3.52467 3.55382 3.57484 3.59042 3.62610 3.67256 3.68422 3.73456 3.76941 3.78545 3.78810 3.79124 3.80057 3.80470 3.80910 3.81308 3.84657 3.85652 3.89314 3.90252 3.95535 3.99952 4.00450 4.00845 4.02811 4.04198 4.04701 4.07289 4.08123 4.08779 4.13433 4.13787 4.16022 4.19783 4.24896 4.27451 4.30545 4.32351 4.43366 4.47244 4.61589 4.70704 4.85129 4.91418 5.01652 5.03213 5.04432 5.15439 5.17415 5.21699 5.26994 5.30028 5.36654 5.39340 5.43255 5.46675 5.47653 5.63943 5.73939 5.75207 5.83675 5.91537 5.99314 23.58343 23.75248 23.87406 23.89630 23.90713 23.91330 23.91502 23.92592 23.93737 23.94460 23.94934 23.96386 23.98824 24.05926 24.08112 24.10295 24.17578 35.57677 35.65838 35.72849 49.91659 49.93059 49.94106 49.98455 50.01544 50.04546 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 O 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 H H H H H H H H H H H H H H H H H H H 0.037821 0.151766 -0.105630 0.131427 -0.162012 -0.154743 -0.256061 -0.011548 -0.211836 0.816538 0.240591 -0.254882 -0.187359 -0.434628 0.493028 -0.388535 -0.713770 -0.719618 -0.377019 0.156838 0.050421 -0.300317 -0.096242 -0.226399 -0.207350 -0.219414 0.126311 0.131597 0.135678 0.178924 0.191086 0.151239 0.136048 0.154598 0.166436 0.165135 0.144904 0.149109 0.139365 0.152270 0.191943 0.153858 0.161158 0.160952 0.158320 -0.00000 0.3553 0.4726 -0.1336 0.6062 -141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776 1.4512 5.6976 -7.1488 3.6031 6.8584 6.8776 -10.5424 -11.5573 19.8902 26.1083 -13.0107 -47.0921 -10.6821 -17.5013 -24.8101 8.3877 -7988.3860 -2092.3073 -1743.7269 -110.2680 221.6283 -49.5918 8.5305 75.2255 33.0789 -1660.1044 -1604.1227 -694.1602 94.8247 -32.8345 -17.1709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriminobac-methyl_Z CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.1916425 RMSD=8.027e-09 Dipole=-0.1508084,-0.1787365,-0.0467483 Quadrupole=1.4839847,3.520358,-5.0043427,2.6773884,-5.473826,-5.1039194 PG=C01[X(C17H19N3O6)] 0 1.0375496758 -1.4222821595 -1.1640994686 0 0.0273082122 1.2149353872 -1.2327851823 0 -1.028507654 1.4501317235 0.7402163406 0 -4.6370427332 1.8820147974 -0.3898225078 0 2.1332736122 0.4568952752 2.8941880185 0 5.1742160932 0.4059452847 -0.6635411266 0 -3.6829399443 0.9248567577 -0.7469722865 0 1.5512370576 -0.5241961863 0.8908785205 0 3.0833240464 -0.5288632582 -0.9319968322 0 -2.5026323541 -0.9969667628 -0.1222083089 0 -1.173505818 -0.642828657 -0.4151401968 0 -0.2698782664 -1.6592471104 -0.7641953035 0 -2.8916340529 -2.3385376991 -0.1471761152 0 -3.5280882963 0.043574344 0.1677122309 0 -0.6673767603 -2.990206228 -0.7988662797 0 -1.9789617903 -3.3306230355 -0.4866153635 0 -0.7427439535 0.7792933858 -0.2240116327 0 -4.2859179504 0.022813249 1.4652842241 0 1.9217658312 -0.7929903881 -0.3506687038 0 2.4512444929 0.1252431564 1.6394896726 0 3.9704375628 0.1007107252 -0.1574855717 0 3.7109461668 0.4748512163 1.1610835971 0 0.591017787 2.5298329745 -1.0665915984 0 -4.7743117986 2.8251092879 -1.4507697019 0 0.8054227978 0.1337958386 3.362192686 0 5.4484696487 0.0273462631 -2.0240316386 0 -3.9204691366 -2.5977635455 0.0740489014 0 0.0668522665 -3.7391044959 -1.0674599091 0 -2.2882188177 -4.3688652102 -0.5159641009 0 -5.3532824131 0.1776028835 1.2955548398 0 -3.9328284501 0.8511801039 2.0874955618 0 -4.1229845418 -0.9106720618 2.0032251432 0 4.4354416775 0.9969732118 1.7665331891 0 1.1810905857 2.7057266577 -1.9629040494 0 1.2242716218 2.5561981513 -0.1774934612 0 -0.2000926482 3.2743445608 -0.9679382218 0 -5.1160543246 2.3353818972 -2.367597091 0 -5.5225556049 3.5412882547 -1.1097041633 0 -3.8262761891 3.337413108 -1.6397932015 0 0.6499032543 -0.9465679017 3.3524387858 0 0.0501921406 0.6173248772 2.7420835613 0 0.7725393982 0.5133610387 4.3815249951 0 5.3821732006 -1.0551083686 -2.1462423419 0 4.7465435268 0.5058207251 -2.7092604891 0 6.4634300778 0.3724104003 -2.2117718302 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0375,-1.4223,-1.1641;.0273,1.2149,-1.2328;-1.0285,1.4501,.7402;-4.637,1.882,-.3898;2.1333,.4569,2.8942;5.1742,.4059,-.6635;-3.6829,.9249,-.747;1.5512,-.5242,.8909;3.0833,-.5289,-.932;-2.5026,-.997,-.1222;-1.1735,-.6428,-.4151;-.2699,-1.6592,-.7642;-2.8916,-2.3385,-.1472;-3.5281,.0436,.1677;-.6674,-2.9902,-.7989;-1.979,-3.3306,-.4866;-.7427,.7793,-.224;-4.2859,.0228,1.4653;1.9218,-.793,-.3507;2.4512,.1252,1.6395;3.9704,.1007,-.1575;3.7109,.4749,1.1611;.591,2.5298,-1.0666;-4.7743,2.8251,-1.4508;.8054,.1338,3.3622;5.4485,.0273,-2.024;-3.9205,-2.5978,.074;.0669,-3.7391,-1.0675;-2.2882,-4.3689,-.516;-5.3533,.1776,1.2956;-3.9328,.8512,2.0875;-4.123,-.9107,2.0032;4.4354,.997,1.7665;1.1811,2.7057,-1.9629;1.2243,2.5562,-.1775;-.2001,3.2743,-.9679;-5.1161,2.3354,-2.3676;-5.5226,3.5413,-1.1097;-3.8263,3.3374,-1.6398;.6499,-.9466,3.3524;.0502,.6173,2.7421;.7725,.5134,4.3815;5.3822,-1.0551,-2.1462;4.7465,.5058,-2.7093;6.4634,.3724,-2.2118; oldchk=opt-b3lyp-pople.chk #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 pyriminobac-methyl_Z CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 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 1 1 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 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 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 1.0078250 1.0078250 0 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 1 1 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 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 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1.792482 0.000000 C17H19N3O6 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 0 342.19839999999976 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0.3502373 0.1301014 0.1244168 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= 686 RedAO= T EigKep= 1.18D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 8.94D-07 NBFU= 683 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.19164252025 -1275.19164252035 -0.000000000095 -1275.19164252 2 1.270282434754e+03 -7.914099255189e+03 2.901952514420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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 4.3954 282.08 0.0523 0.000 95 96 0.66798 -1275.03011589 2 Singlet-A 4.5847 270.43 0.0279 0.000 94 96 0.68779 3 Singlet-A 4.9035 252.85 0.0393 0.000 93 96 0.31959 94 97 0.21264 95 96 0.16000 95 97 0.54892 4 Singlet-A 4.9332 251.33 0.0644 0.000 92 96 -0.28870 92 97 0.10095 93 96 0.15230 93 97 0.16598 94 97 0.50434 95 97 -0.25688 5 Singlet-A 5.1042 242.91 0.0484 0.000 88 96 -0.16099 91 96 0.11280 92 96 0.37040 92 97 -0.19034 93 96 -0.26968 93 97 -0.15892 94 97 0.39732 6 Singlet-A 5.1222 242.05 0.0901 0.000 88 96 -0.29916 92 96 0.24802 93 96 0.45230 95 97 -0.29089 7 Singlet-A 5.2399 236.62 0.0054 0.000 91 96 0.63127 91 97 0.20804 92 96 -0.10978 8 Singlet-A 5.3661 231.05 0.0757 0.000 89 97 -0.14059 89 99 -0.14145 90 97 -0.10536 90 98 0.12141 94 98 -0.29227 94 99 -0.18190 95 98 0.46751 95 99 0.21847 9 Singlet-A 5.4030 229.47 0.0223 0.000 88 96 -0.18034 89 96 -0.15431 90 96 0.38492 90 97 -0.18460 90 99 -0.14836 93 97 0.38423 93 99 0.12550 95 98 0.12481 95 99 -0.13732 10 Singlet-A 5.5230 224.49 0.0885 0.000 89 96 -0.14640 89 98 0.12374 90 96 0.33050 90 98 -0.11833 92 96 -0.10144 93 97 -0.17920 93 98 0.17559 94 98 -0.14104 95 98 -0.26637 95 99 0.35672 PT54216.900S Sat Sep 7 09:40:54 2024 -19.17982 -19.17339 -19.17147 -19.16918 -19.16432 -19.11458 -14.35717 -14.31641 -14.31501 -10.31174 -10.31089 -10.28652 -10.28606 -10.25784 -10.22731 -10.22686 -10.22048 -10.21879 -10.21429 -10.20821 -10.20740 -10.19486 -10.19005 -10.18956 -10.17820 -10.17369 -1.12070 -1.11186 -1.09508 -1.09201 -1.08963 -1.02733 -0.98420 -0.90218 -0.89948 -0.86891 -0.80724 -0.78901 -0.77493 -0.74325 -0.73810 -0.72956 -0.70342 -0.68711 -0.68446 -0.64588 -0.63548 -0.62009 -0.59293 -0.57207 -0.56343 -0.55208 -0.53988 -0.52182 -0.51965 -0.50340 -0.49890 -0.48754 -0.48729 -0.48216 -0.47935 -0.47888 -0.47764 -0.47242 -0.46666 -0.44751 -0.44283 -0.43488 -0.43115 -0.42341 -0.42153 -0.41907 -0.41055 -0.40494 -0.39592 -0.38776 -0.38066 -0.37531 -0.37180 -0.36666 -0.36499 -0.36081 -0.35766 -0.35439 -0.33233 -0.31996 -0.31181 -0.29686 -0.28419 -0.28193 -0.28036 -0.27387 -0.26390 -0.24463 -0.24059 -0.05318 -0.03904 -0.01838 -0.01451 -0.00184 0.00182 0.00392 0.01141 0.01536 0.01723 0.02180 0.02405 0.02711 0.03433 0.03644 0.03727 0.04382 0.04669 0.05039 0.05204 0.05271 0.05743 0.06045 0.06438 0.06738 0.07355 0.07762 0.08349 0.08523 0.08720 0.09127 0.09543 0.10232 0.10685 0.10823 0.10953 0.11158 0.11261 0.11780 0.12176 0.12623 0.12836 0.13128 0.13369 0.13711 0.14045 0.14473 0.14722 0.14752 0.15001 0.15367 0.15634 0.15757 0.15791 0.16253 0.16421 0.16816 0.16917 0.17264 0.17545 0.17796 0.18194 0.18508 0.18614 0.19226 0.19380 0.19688 0.19931 0.20117 0.20291 0.20786 0.21055 0.21208 0.21482 0.21698 0.22145 0.22478 0.22493 0.23104 0.23506 0.23826 0.23954 0.24205 0.24420 0.24678 0.24929 0.25308 0.25605 0.25844 0.26011 0.26317 0.26658 0.26970 0.27226 0.27500 0.27815 0.27998 0.28271 0.28887 0.29171 0.29732 0.30027 0.30598 0.30672 0.30716 0.30955 0.31324 0.31614 0.31801 0.31956 0.32219 0.32536 0.33136 0.33325 0.33989 0.34530 0.34561 0.34785 0.35481 0.35587 0.35833 0.36040 0.36513 0.36766 0.37061 0.37305 0.37657 0.38019 0.38375 0.38507 0.38906 0.39778 0.40330 0.40807 0.41325 0.41825 0.42427 0.42812 0.43859 0.43960 0.44464 0.44812 0.44976 0.45535 0.46012 0.46349 0.47181 0.47275 0.47528 0.48365 0.48390 0.49376 0.49646 0.50525 0.51198 0.51723 0.51939 0.52903 0.53434 0.53933 0.54599 0.54708 0.55540 0.56087 0.56754 0.57307 0.57815 0.58601 0.59302 0.59608 0.60452 0.60566 0.61488 0.61857 0.62250 0.62608 0.62642 0.64092 0.64391 0.64782 0.65033 0.65301 0.66184 0.66737 0.67209 0.67724 0.68532 0.68846 0.69154 0.70130 0.70318 0.70842 0.71458 0.71623 0.71791 0.72151 0.72784 0.73140 0.73544 0.73811 0.74109 0.75005 0.75220 0.75838 0.76657 0.76796 0.77501 0.78681 0.79157 0.79438 0.79746 0.81166 0.81687 0.82395 0.83304 0.83807 0.84226 0.84605 0.84962 0.86615 0.87507 0.89306 0.90662 0.91487 0.92156 0.92710 0.94040 0.94650 0.95894 0.96392 0.96558 0.97776 0.98190 0.99040 0.99742 0.99915 1.00886 1.01267 1.01962 1.02695 1.03575 1.04182 1.05156 1.05866 1.06530 1.07259 1.07703 1.08356 1.08498 1.08811 1.09938 1.10591 1.10985 1.11227 1.11653 1.12836 1.13813 1.14259 1.15459 1.17121 1.17610 1.17984 1.18958 1.19864 1.21049 1.21959 1.23221 1.23999 1.25518 1.26308 1.27533 1.28229 1.29093 1.29764 1.30511 1.32260 1.32485 1.33471 1.34822 1.35222 1.35436 1.36233 1.37133 1.37794 1.38018 1.39328 1.40227 1.41479 1.42639 1.43168 1.43884 1.44110 1.44634 1.45353 1.47101 1.47931 1.48425 1.48913 1.49841 1.51228 1.52268 1.53087 1.53562 1.54171 1.54624 1.54777 1.55323 1.56095 1.56614 1.56785 1.58099 1.58293 1.58896 1.59729 1.59949 1.60229 1.61775 1.61912 1.62096 1.63315 1.64243 1.64737 1.65178 1.65817 1.66347 1.67189 1.67800 1.68740 1.69325 1.69396 1.70303 1.70631 1.71724 1.73070 1.73527 1.74358 1.74559 1.75631 1.76413 1.77202 1.78346 1.78893 1.79131 1.79893 1.81165 1.81617 1.83071 1.83904 1.84004 1.85333 1.87196 1.87425 1.88194 1.89314 1.91359 1.93419 1.93815 1.94081 1.94391 1.95619 1.95913 1.97085 1.97946 1.98906 1.99546 1.99986 2.00629 2.00801 2.02379 2.03568 2.04210 2.05153 2.06824 2.09015 2.09650 2.09900 2.10626 2.10869 2.11948 2.12368 2.12681 2.14424 2.14838 2.15959 2.16956 2.17860 2.19733 2.20649 2.22195 2.23554 2.25781 2.28184 2.30614 2.32258 2.32486 2.34033 2.36211 2.36917 2.37279 2.40067 2.41901 2.42278 2.43071 2.43823 2.44139 2.44951 2.46416 2.46756 2.48934 2.49411 2.49521 2.51155 2.51975 2.53051 2.53389 2.53604 2.54162 2.55128 2.55674 2.56824 2.57565 2.58214 2.59688 2.60012 2.61575 2.62213 2.63650 2.65444 2.66204 2.66875 2.67669 2.68221 2.69548 2.70959 2.72067 2.72587 2.74302 2.74817 2.75690 2.76198 2.76556 2.76962 2.77761 2.78749 2.80344 2.81473 2.82765 2.83157 2.83819 2.83945 2.85078 2.85735 2.86481 2.86935 2.87786 2.88536 2.89305 2.90157 2.90802 2.92707 2.95562 2.97284 2.99533 3.01176 3.01743 3.02408 3.02882 3.05126 3.05748 3.06607 3.06737 3.07985 3.09945 3.10731 3.12240 3.13738 3.14499 3.15045 3.16052 3.18836 3.19098 3.21700 3.22027 3.22992 3.24270 3.24469 3.26646 3.27413 3.30501 3.34299 3.34738 3.35880 3.36749 3.38088 3.39257 3.41563 3.45562 3.46578 3.48226 3.52467 3.55382 3.57484 3.59042 3.62610 3.67256 3.68422 3.73456 3.76941 3.78545 3.78810 3.79124 3.80057 3.80470 3.80910 3.81308 3.84657 3.85652 3.89314 3.90252 3.95535 3.99952 4.00450 4.00845 4.02811 4.04198 4.04701 4.07289 4.08123 4.08779 4.13433 4.13787 4.16022 4.19783 4.24896 4.27451 4.30545 4.32351 4.43366 4.47244 4.61589 4.70704 4.85129 4.91418 5.01652 5.03213 5.04432 5.15439 5.17415 5.21699 5.26994 5.30028 5.36654 5.39340 5.43255 5.46675 5.47653 5.63943 5.73939 5.75207 5.83675 5.91537 5.99314 23.58343 23.75248 23.87406 23.89630 23.90713 23.91330 23.91502 23.92592 23.93737 23.94460 23.94934 23.96386 23.98824 24.05926 24.08112 24.10295 24.17578 35.57677 35.65838 35.72849 49.91659 49.93059 49.94106 49.98455 50.01544 50.04546 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 O 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 H H H H H H H H H H H H H H H H H H H 0.037821 0.151766 -0.105630 0.131427 -0.162012 -0.154743 -0.256061 -0.011548 -0.211836 0.816538 0.240591 -0.254882 -0.187359 -0.434628 0.493028 -0.388535 -0.713770 -0.719618 -0.377019 0.156838 0.050421 -0.300317 -0.096242 -0.226399 -0.207350 -0.219414 0.126311 0.131597 0.135678 0.178924 0.191086 0.151239 0.136048 0.154598 0.166436 0.165135 0.144904 0.149109 0.139365 0.152270 0.191943 0.153858 0.161158 0.160952 0.158320 -0.00000 0.3553 0.4726 -0.1336 0.6062 -141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776 1.4512 5.6976 -7.1488 3.6031 6.8584 6.8776 -10.5424 -11.5573 19.8902 26.1083 -13.0107 -47.0921 -10.6821 -17.5013 -24.8101 8.3877 -7988.3860 -2092.3073 -1743.7269 -110.2680 221.6283 -49.5918 8.5305 75.2255 33.0789 -1660.1044 -1604.1227 -694.1602 94.8247 -32.8345 -17.1709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriminobac-methyl_Z CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.1916425 RMSD=8.021e-09 PG=C01 [X(C17H19N3O6)] 0 1.0375496758 -1.4222821595 -1.1640994686 0 0.0273082122 1.2149353872 -1.2327851823 0 -1.028507654 1.4501317235 0.7402163406 0 -4.6370427332 1.8820147974 -0.3898225078 0 2.1332736122 0.4568952752 2.8941880185 0 5.1742160932 0.4059452847 -0.6635411266 0 -3.6829399443 0.9248567577 -0.7469722865 0 1.5512370576 -0.5241961863 0.8908785205 0 3.0833240464 -0.5288632582 -0.9319968322 0 -2.5026323541 -0.9969667628 -0.1222083089 0 -1.173505818 -0.642828657 -0.4151401968 0 -0.2698782664 -1.6592471104 -0.7641953035 0 -2.8916340529 -2.3385376991 -0.1471761152 0 -3.5280882963 0.043574344 0.1677122309 0 -0.6673767603 -2.990206228 -0.7988662797 0 -1.9789617903 -3.3306230355 -0.4866153635 0 -0.7427439535 0.7792933858 -0.2240116327 0 -4.2859179504 0.022813249 1.4652842241 0 1.9217658312 -0.7929903881 -0.3506687038 0 2.4512444929 0.1252431564 1.6394896726 0 3.9704375628 0.1007107252 -0.1574855717 0 3.7109461668 0.4748512163 1.1610835971 0 0.591017787 2.5298329745 -1.0665915984 0 -4.7743117986 2.8251092879 -1.4507697019 0 0.8054227978 0.1337958386 3.362192686 0 5.4484696487 0.0273462631 -2.0240316386 0 -3.9204691366 -2.5977635455 0.0740489014 0 0.0668522665 -3.7391044959 -1.0674599091 0 -2.2882188177 -4.3688652102 -0.5159641009 0 -5.3532824131 0.1776028835 1.2955548398 0 -3.9328284501 0.8511801039 2.0874955618 0 -4.1229845418 -0.9106720618 2.0032251432 0 4.4354416775 0.9969732118 1.7665331891 0 1.1810905857 2.7057266577 -1.9629040494 0 1.2242716218 2.5561981513 -0.1774934612 0 -0.2000926482 3.2743445608 -0.9679382218 0 -5.1160543246 2.3353818972 -2.367597091 0 -5.5225556049 3.5412882547 -1.1097041633 0 -3.8262761891 3.337413108 -1.6397932015 0 0.6499032543 -0.9465679017 3.3524387858 0 0.0501921406 0.6173248772 2.7420835613 0 0.7725393982 0.5133610387 4.3815249951 0 5.3821732006 -1.0551083686 -2.1462423419 0 4.7465435268 0.5058207251 -2.7092604891 0 6.4634300778 0.3724104003 -2.2117718302 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 342.19839999999976 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oldchk=opt-b3lyp-pople.chk #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 pyriminobac-methyl_Z CONF2 gas Redundant internal coordinates found in file. 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1.791988 1.792482 0.000000 C17H19N3O6 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 0 342.19839999999976 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0.3502373 0.1301014 0.1244168 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= 1185 RedAO= T EigKep= 1.27D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 7.97D-07 NBFU= 1180 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= 1305 1305 1305 1305 1305 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.19699109295 -1275.28482779690 -0.087836703953 -1275.28473965315 0.000088143746 -1275.28531202367 -0.000572370519 -1275.28539885202 -0.000086828345 -1275.28541036755 -0.000011515533 -1275.28541133093 -0.000000963382 -1275.28541146076 -0.000000129833 -1275.28541147853 -0.000000017765 -1275.28541147944 -0.000000000915 -1275.28541147973 -0.000000000282 -1275.28541147962 0.000000000105 -1275.28541148 12 1.269849922300e+03 -7.914212004143e+03 2.902404006868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411958154 LenY= 1410158532 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. PT52453.800S Sat Sep 7 11:31:17 2024 -19.17925 -19.17262 -19.17125 -19.16881 -19.16447 -19.11235 -14.35622 -14.31347 -14.31234 -10.30807 -10.30718 -10.28318 -10.28296 -10.25562 -10.22468 -10.22445 -10.21843 -10.21652 -10.21188 -10.20644 -10.20537 -10.19301 -10.18810 -10.18757 -10.17529 -10.17230 -1.11677 -1.10786 -1.09181 -1.08870 -1.08611 -1.02318 -0.97974 -0.89914 -0.89562 -0.86618 -0.80407 -0.78660 -0.77245 -0.74076 -0.73582 -0.72780 -0.70109 -0.68476 -0.68181 -0.64378 -0.63259 -0.61786 -0.59057 -0.56996 -0.56078 -0.55024 -0.53774 -0.51976 -0.51748 -0.50154 -0.49735 -0.48611 -0.48585 -0.48091 -0.47795 -0.47723 -0.47636 -0.47107 -0.46562 -0.44620 -0.44159 -0.43321 -0.43026 -0.42220 -0.42022 -0.41756 -0.40941 -0.40351 -0.39469 -0.38608 -0.37966 -0.37432 -0.37054 -0.36588 -0.36487 -0.35962 -0.35737 -0.35373 -0.33073 -0.31933 -0.31098 -0.29561 -0.28309 -0.28057 -0.27985 -0.27313 -0.26314 -0.24385 -0.23985 -0.05256 -0.03845 -0.01693 -0.01303 -0.00252 0.00182 0.00328 0.01068 0.01466 0.01659 0.02187 0.02400 0.02636 0.03333 0.03523 0.03644 0.04254 0.04574 0.04913 0.05103 0.05184 0.05594 0.05943 0.06309 0.06592 0.07228 0.07592 0.08143 0.08364 0.08547 0.08883 0.09315 0.10090 0.10388 0.10605 0.10843 0.11006 0.11023 0.11529 0.11932 0.12407 0.12522 0.12912 0.13040 0.13573 0.13740 0.14207 0.14316 0.14439 0.14742 0.15112 0.15369 0.15450 0.15629 0.15904 0.16176 0.16451 0.16555 0.16913 0.17200 0.17397 0.17740 0.18023 0.18230 0.18893 0.18992 0.19168 0.19447 0.19641 0.19844 0.20158 0.20293 0.20633 0.20889 0.21120 0.21768 0.21793 0.21890 0.22491 0.22934 0.23075 0.23372 0.23454 0.23742 0.24043 0.24339 0.24574 0.24678 0.24925 0.25296 0.25508 0.25690 0.26014 0.26372 0.26663 0.26745 0.27309 0.27350 0.27891 0.27964 0.28726 0.28953 0.29174 0.29344 0.29493 0.29813 0.30044 0.30237 0.30452 0.30581 0.30637 0.31088 0.31602 0.31903 0.32146 0.32489 0.32731 0.33037 0.33291 0.33496 0.33762 0.34084 0.34440 0.34657 0.34769 0.34995 0.35280 0.35866 0.36000 0.36046 0.36420 0.36797 0.37334 0.37702 0.38012 0.38108 0.38736 0.39133 0.39207 0.40001 0.40226 0.40429 0.40960 0.41216 0.41463 0.41776 0.41947 0.42148 0.42399 0.43022 0.43209 0.43487 0.43887 0.44159 0.44557 0.44824 0.44973 0.45458 0.45690 0.46390 0.46668 0.46942 0.47132 0.47678 0.48016 0.48368 0.48683 0.49038 0.49577 0.50027 0.50215 0.50499 0.50976 0.51030 0.51409 0.51631 0.52483 0.52784 0.53186 0.53390 0.53798 0.53976 0.54441 0.54771 0.55097 0.55537 0.56366 0.56794 0.57261 0.57559 0.57598 0.58075 0.58484 0.58796 0.59129 0.59790 0.59817 0.60340 0.60565 0.61178 0.61335 0.61518 0.62045 0.62626 0.62932 0.63291 0.63732 0.64115 0.64418 0.64716 0.64899 0.65701 0.66003 0.66254 0.66699 0.67164 0.67586 0.68207 0.68473 0.68630 0.68794 0.69266 0.69571 0.69956 0.70291 0.70394 0.70871 0.71115 0.71281 0.71886 0.72420 0.72742 0.73006 0.73443 0.73849 0.74200 0.74978 0.75579 0.75796 0.76286 0.76657 0.77052 0.77190 0.77491 0.78112 0.78656 0.78826 0.79026 0.79721 0.80173 0.80453 0.80724 0.81127 0.81373 0.82028 0.82205 0.82407 0.83333 0.83816 0.84051 0.84256 0.85092 0.85299 0.86136 0.86427 0.86832 0.87453 0.87834 0.88095 0.88330 0.88895 0.89377 0.89945 0.90253 0.90832 0.91491 0.91862 0.92509 0.93167 0.93452 0.93841 0.94167 0.95007 0.95211 0.95889 0.96452 0.96667 0.97261 0.97515 0.98459 0.98626 0.99039 0.99325 1.00628 1.00871 1.01041 1.01406 1.02247 1.02371 1.02708 1.02802 1.03388 1.03835 1.04146 1.04390 1.04456 1.05185 1.05896 1.06489 1.06687 1.07087 1.07652 1.08411 1.09040 1.09495 1.09763 1.09869 1.09986 1.10726 1.11695 1.11869 1.12429 1.12790 1.12892 1.13474 1.14196 1.14495 1.14711 1.14994 1.15383 1.15650 1.15972 1.16630 1.16812 1.17382 1.17660 1.18391 1.18761 1.19072 1.19388 1.19879 1.20149 1.20739 1.21382 1.21895 1.22080 1.22309 1.23257 1.23573 1.23619 1.24025 1.24414 1.24625 1.24926 1.25485 1.26119 1.26326 1.26525 1.26790 1.27456 1.28040 1.28368 1.28509 1.28926 1.29894 1.30307 1.31034 1.31107 1.31266 1.32022 1.32220 1.32604 1.33279 1.33345 1.33635 1.34665 1.34972 1.35347 1.35796 1.36318 1.36818 1.37363 1.37657 1.37938 1.38544 1.38873 1.39651 1.40083 1.40196 1.40958 1.41208 1.41862 1.42037 1.42301 1.42758 1.43131 1.44501 1.45251 1.45645 1.45689 1.46148 1.46732 1.47204 1.47642 1.48101 1.48320 1.48969 1.49127 1.49733 1.50165 1.50920 1.51619 1.52242 1.52696 1.53627 1.53799 1.55342 1.55952 1.56101 1.56791 1.57457 1.58012 1.58207 1.58809 1.60003 1.60303 1.61192 1.61851 1.62109 1.63160 1.63415 1.64385 1.65532 1.66862 1.67733 1.67968 1.68105 1.69108 1.69328 1.71356 1.71779 1.72454 1.73419 1.74083 1.74495 1.75477 1.76116 1.76828 1.77878 1.79901 1.80000 1.81006 1.82017 1.82633 1.83181 1.83747 1.84738 1.86067 1.86982 1.87323 1.88413 1.89084 1.89462 1.91107 1.91556 1.92391 1.92472 1.93812 1.94130 1.95016 1.95729 1.96257 1.96613 1.97221 1.97822 1.98261 1.98690 1.99421 1.99733 1.99972 2.00261 2.00890 2.02180 2.02230 2.03619 2.04367 2.05372 2.05556 2.06200 2.06882 2.07209 2.07512 2.08819 2.08950 2.09881 2.09997 2.10648 2.11677 2.12145 2.13306 2.13939 2.14548 2.14817 2.15859 2.16280 2.17590 2.18335 2.18884 2.19597 2.20981 2.21449 2.22715 2.23566 2.23967 2.24965 2.25959 2.26463 2.27546 2.28024 2.28480 2.31393 2.31623 2.31931 2.33372 2.34173 2.34526 2.36300 2.36592 2.37930 2.40003 2.41682 2.42215 2.42900 2.45154 2.46590 2.47395 2.49287 2.52130 2.52879 2.53691 2.54144 2.55089 2.55330 2.57054 2.58913 2.60072 2.60438 2.62303 2.64676 2.65634 2.67163 2.68067 2.69305 2.69602 2.71023 2.72671 2.73691 2.74195 2.75304 2.76412 2.77523 2.78333 2.78835 2.79310 2.79745 2.80331 2.81315 2.82188 2.82719 2.83398 2.83896 2.84548 2.85531 2.86966 2.87770 2.88547 2.89237 2.90040 2.90507 2.90830 2.91131 2.92314 2.92462 2.92768 2.92993 2.93053 2.94172 2.94417 2.95185 2.95299 2.96090 2.96531 2.97051 2.97284 2.98502 2.98989 2.99319 2.99373 3.00256 3.00719 3.01005 3.02492 3.03290 3.03510 3.04627 3.04681 3.05283 3.05484 3.06082 3.06790 3.07845 3.08954 3.09494 3.09693 3.10656 3.11055 3.11549 3.12278 3.12701 3.14031 3.14214 3.15775 3.16720 3.18181 3.18417 3.19713 3.20423 3.20726 3.21014 3.21868 3.23737 3.24232 3.25120 3.26232 3.26976 3.27237 3.27707 3.28145 3.28604 3.29722 3.30065 3.30420 3.30975 3.32076 3.33272 3.34253 3.34749 3.35026 3.35276 3.35973 3.36855 3.37334 3.37601 3.38565 3.38700 3.38975 3.40424 3.40802 3.41891 3.42501 3.43785 3.44243 3.44420 3.45143 3.46124 3.46809 3.48623 3.48934 3.49166 3.50110 3.50345 3.50998 3.52415 3.53133 3.53533 3.54154 3.54799 3.55697 3.56209 3.56437 3.57214 3.57602 3.58721 3.59085 3.59345 3.60208 3.60696 3.61614 3.62484 3.63560 3.64648 3.65077 3.65705 3.66091 3.66720 3.67593 3.68407 3.68906 3.69302 3.70103 3.71142 3.72412 3.73533 3.74834 3.75222 3.76238 3.77536 3.78772 3.79055 3.79620 3.81599 3.81857 3.82220 3.82563 3.83088 3.84813 3.85354 3.85934 3.86461 3.86935 3.88622 3.89860 3.90771 3.91304 3.92052 3.93855 3.95300 3.96508 3.98173 3.98574 3.98855 3.99371 4.00828 4.01410 4.02638 4.03631 4.04629 4.05800 4.08816 4.10465 4.11543 4.12620 4.13885 4.15985 4.17144 4.19372 4.20985 4.21457 4.21555 4.21664 4.22888 4.23245 4.24263 4.25195 4.26142 4.26336 4.27171 4.27974 4.28323 4.28538 4.29393 4.29979 4.30245 4.30554 4.31004 4.31817 4.32448 4.33777 4.34515 4.34834 4.35125 4.35398 4.36158 4.36876 4.37547 4.37616 4.39123 4.39283 4.40582 4.40731 4.41367 4.42443 4.42772 4.43247 4.43830 4.45299 4.45693 4.46866 4.47962 4.48040 4.48608 4.48796 4.49062 4.49418 4.51564 4.51733 4.52378 4.52661 4.53679 4.54688 4.54807 4.56244 4.56413 4.57769 4.58998 4.59350 4.59849 4.60569 4.61315 4.63079 4.63821 4.65249 4.66935 4.69644 4.70661 4.71253 4.71476 4.72991 4.74550 4.75795 4.76565 4.78201 4.81143 4.82646 4.86121 4.88576 4.89436 4.93255 4.95597 4.97977 4.99534 5.01335 5.04446 5.07201 5.09118 5.10582 5.11919 5.12273 5.14465 5.17091 5.18167 5.19476 5.20913 5.22380 5.24159 5.25273 5.27644 5.28051 5.30178 5.34698 5.35534 5.36192 5.37319 5.39417 5.40760 5.42094 5.43437 5.45027 5.46742 5.49148 5.50731 5.52965 5.53285 5.53948 5.57596 5.58663 5.59769 5.61884 5.63121 5.65357 5.66234 5.66671 5.68023 5.68305 5.68592 5.69412 5.71064 5.72137 5.75220 5.76342 5.77416 5.77971 5.79633 5.80065 5.81929 5.83420 5.84289 5.85755 5.86365 5.87591 5.87747 5.88294 5.89367 5.91539 5.92214 5.92999 5.94126 5.94380 5.95258 5.96784 5.98231 5.98551 5.99122 6.01873 6.06104 6.08480 6.13738 6.16942 6.27593 6.29649 6.31444 6.38003 6.39634 6.40865 6.43804 6.48165 6.49814 6.53941 6.59017 6.60388 6.63038 6.85885 6.87629 6.95877 6.96531 6.97881 6.99237 7.08760 7.10443 7.15361 7.15594 7.17968 7.18308 7.19311 7.21928 7.26065 7.26647 7.28027 7.28525 7.28984 7.29347 7.31520 7.33518 7.34839 7.35082 7.35558 7.35736 7.36557 7.37287 7.38486 7.39441 7.41357 7.41476 7.43686 7.44788 7.45085 7.46837 7.47902 7.49315 7.50160 7.52045 7.54406 7.55574 7.57631 7.59423 7.60832 7.62276 7.63893 7.65625 7.68917 7.69810 7.72438 7.72479 7.79792 7.86840 7.87423 7.89921 7.91569 7.93969 7.94636 7.94895 7.95666 7.96211 7.96796 7.97666 7.98141 7.98708 7.99492 8.00942 8.01741 8.05227 8.06709 8.10007 8.10272 8.13084 8.15255 8.16225 8.17961 8.20201 8.25067 8.28269 8.29562 8.32576 8.34842 8.38468 8.42860 8.45845 8.48275 8.52680 8.55617 8.62963 8.69019 8.90924 9.39501 10.35827 10.42329 10.48024 10.51611 10.58681 10.64015 10.66094 10.72940 10.74207 11.09682 11.12257 11.22279 11.27051 11.37251 11.72526 14.41562 14.42835 14.43273 14.45727 14.48049 14.49029 14.49149 14.49559 14.49631 14.50271 14.51298 14.52182 14.52761 14.53526 14.54940 14.58270 14.65091 14.73784 14.81599 14.87302 14.96983 15.00402 15.03285 15.08676 15.11088 15.12105 15.14102 15.16565 15.17235 15.26725 24.10079 24.30315 24.30756 24.31335 24.32380 24.42278 24.63208 24.95679 24.97604 25.11557 25.16435 25.23718 25.24472 25.36998 25.39496 25.59078 25.78325 36.28360 36.34737 36.44589 50.25460 50.26973 50.27798 50.28323 50.32934 50.55340 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 O 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 H H H H H H H H H H H H H H H H H H H -0.805170 -0.435850 -0.697075 -0.299963 -0.692648 -0.641424 -0.616428 -0.778214 -1.066415 0.761753 0.007873 0.318448 -0.538200 0.555764 -0.089913 -0.194088 0.599850 -0.363280 0.997505 0.945598 0.938771 -0.418358 -0.125438 -0.088655 -0.176593 -0.090315 0.138997 0.142539 0.137664 0.157543 0.173479 0.150194 0.146857 0.152551 0.189194 0.164200 0.142680 0.136042 0.143102 0.164067 0.234890 0.139684 0.165881 0.168020 0.144879 -0.00000 0.2550 0.4746 -0.0935 0.5468 -140.3102 -137.0665 -148.9629 3.7750 6.5641 6.4040 1.8030 5.0467 -6.8497 3.7750 6.5641 6.4040 -13.6242 -11.5041 20.2612 24.0979 -13.9290 -42.6637 -11.4768 -17.2311 -23.5993 7.7286 -7955.1041 -2103.5020 -1741.0174 -100.8580 214.7697 -47.6987 6.2904 66.9762 29.4148 -1662.2009 -1607.2306 -693.5524 87.9746 -29.9374 -15.4996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriminobac-methyl_Z CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2854115 RMSD=5.969e-09 Dipole=-0.1115428,-0.1814066,-0.0306285 Quadrupole=1.7558673,3.049803,-4.8056703,2.7649473,-5.2363763,-4.7396079 PG=C01 [X(C17H19N3O6)] 0 1.0375496758 -1.4222821595 -1.1640994686 0 0.0273082122 1.2149353872 -1.2327851823 0 -1.028507654 1.4501317235 0.7402163406 0 -4.6370427332 1.8820147974 -0.3898225078 0 2.1332736122 0.4568952752 2.8941880185 0 5.1742160932 0.4059452847 -0.6635411266 0 -3.6829399443 0.9248567577 -0.7469722865 0 1.5512370576 -0.5241961863 0.8908785205 0 3.0833240464 -0.5288632582 -0.9319968322 0 -2.5026323541 -0.9969667628 -0.1222083089 0 -1.173505818 -0.642828657 -0.4151401968 0 -0.2698782664 -1.6592471104 -0.7641953035 0 -2.8916340529 -2.3385376991 -0.1471761152 0 -3.5280882963 0.043574344 0.1677122309 0 -0.6673767603 -2.990206228 -0.7988662797 0 -1.9789617903 -3.3306230355 -0.4866153635 0 -0.7427439535 0.7792933858 -0.2240116327 0 -4.2859179504 0.022813249 1.4652842241 0 1.9217658312 -0.7929903881 -0.3506687038 0 2.4512444929 0.1252431564 1.6394896726 0 3.9704375628 0.1007107252 -0.1574855717 0 3.7109461668 0.4748512163 1.1610835971 0 0.591017787 2.5298329745 -1.0665915984 0 -4.7743117986 2.8251092879 -1.4507697019 0 0.8054227978 0.1337958386 3.362192686 0 5.4484696487 0.0273462631 -2.0240316386 0 -3.9204691366 -2.5977635455 0.0740489014 0 0.0668522665 -3.7391044959 -1.0674599091 0 -2.2882188177 -4.3688652102 -0.5159641009 0 -5.3532824131 0.1776028835 1.2955548398 0 -3.9328284501 0.8511801039 2.0874955618 0 -4.1229845418 -0.9106720618 2.0032251432 0 4.4354416775 0.9969732118 1.7665331891 0 1.1810905857 2.7057266577 -1.9629040494 0 1.2242716218 2.5561981513 -0.1774934612 0 -0.2000926482 3.2743445608 -0.9679382218 0 -5.1160543246 2.3353818972 -2.367597091 0 -5.5225556049 3.5412882547 -1.1097041633 0 -3.8262761891 3.337413108 -1.6397932015 0 0.6499032543 -0.9465679017 3.3524387858 0 0.0501921406 0.6173248772 2.7420835613 0 0.7725393982 0.5133610387 4.3815249951 0 5.3821732006 -1.0551083686 -2.1462423419 0 4.7465435268 0.5058207251 -2.7092604891 0 6.4634300778 0.3724104003 -2.2117718302