Gaussian 09 GINC-KIMIK2063 CBGUSER 000080192 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2328999999998 0 1 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26472.inp" -scrdir="/scratch/" chk=000080192.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080192 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 3 14 14 6 12 5 9 19 7 8 10 26 11 27 10 11 28 29 30 31 32 14 15 16 17 33 18 34 20 35 20 36 21 22 37 23 38 24 39 25 40 25 41 42 1.395 1.3724 1.2381 1.4004 1.4525 1.2535 1.3985 1.4054 1.3999 1.4001 1.3948 1.0867 1.3949 1.0864 1.3948 1.3949 1.087 1.087 1.0959 1.0946 1.0952 1.4542 1.3949 1.3949 1.3949 1.087 1.3949 1.0868 1.3948 1.0861 1.3949 1.0862 1.3914 1.3914 1.0861 1.395 1.0868 1.395 1.0867 1.3947 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 6 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 3 3 3 30 30 31 14 14 15 1 1 2 13 13 17 13 13 18 15 15 20 16 16 20 5 5 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 6 12 12 9 19 7 8 8 10 26 26 11 27 27 10 11 11 9 28 28 9 29 29 30 31 32 31 32 32 15 16 16 2 13 13 17 33 33 18 34 34 20 35 35 20 36 36 21 22 22 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 113.7716 121.9166 113.8226 122.7904 109.9838 109.9992 120.3747 120.3471 119.2782 120.3689 121.7193 117.8876 120.3508 121.5358 118.1114 120.0338 119.9649 120.0013 119.9967 119.4768 120.5251 120.0041 119.4691 120.5267 110.9056 111.0403 110.8506 107.0439 107.6159 109.2456 119.9959 120.0003 120.0038 124.3684 111.2456 124.384 120.001 120.9427 119.056 119.9901 121.6484 118.3566 120.0005 120.0089 119.9905 120.0047 120.0218 119.9732 119.7364 119.7678 120.4958 119.9999 119.9993 120.0008 119.7546 120.7289 119.5165 119.7516 120.7282 119.5202 119.9977 119.997 120.0053 119.9942 120.0121 119.9937 120.0061 119.9991 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 3 3 1 1 12 12 1 1 1 6 6 6 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 26 26 6 6 27 27 4 4 11 11 4 4 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 5 5 22 22 5 5 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 14 14 6 6 6 6 12 12 12 12 12 12 5 9 9 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 12 2 13 7 8 7 8 30 31 32 30 31 32 19 10 11 21 22 10 26 10 26 11 27 11 27 9 28 9 28 9 29 9 29 7 28 7 28 8 29 8 29 1 2 1 2 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 18 37 18 37 17 37 17 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 -59.9975 133.483 -0.4966 -179.998 -15.3071 164.6933 149.9978 -30.0018 -6.0605 -124.9491 113.4214 -172.4466 68.6649 -52.9647 179.9885 89.992 -90.0131 90.008 -89.9772 -179.9885 -1.8171 0.0111 178.1825 179.9906 -0.5358 -0.009 179.4646 -0.0066 179.5674 -178.2468 1.3272 0.0025 179.9194 -179.4888 0.428 179.9949 0.4254 0.0 -179.5695 -179.9929 0.0912 0.002 -179.9139 149.5003 -30.0011 -30.5194 149.9793 179.9843 -0.1858 0.004 179.8338 -179.9817 -0.7986 -0.0014 179.1818 0.001 179.9646 -179.8321 0.1316 -0.0062 179.8081 -179.2159 0.5983 -0.0085 -179.9583 -179.9721 0.0781 0.0111 179.9609 -179.8032 0.1466 -179.9631 0.0632 0.0219 -179.9517 179.9672 -0.0599 -0.0178 179.955 -0.0178 -179.9989 179.9561 -0.025 0.0096 -179.9986 -179.9636 0.0282 0.0098 -179.9929 179.9909 -0.0118 -0.0057 179.997 -179.9974 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13003 LenP2D= 40146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00574 0.00807 0.01035 0.01351 0.01430 0.01782 0.01916 0.02057 0.02090 0.02104 0.02120 0.02133 0.02140 0.02146 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02160 0.02161 0.02164 0.02176 0.02180 0.02182 0.02185 0.02199 0.02254 0.02497 0.02777 0.06726 0.07233 0.07502 0.08064 0.13776 0.15617 0.15874 0.15984 0.15992 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16012 0.16015 0.16040 0.16086 0.16222 0.16299 0.19514 0.21593 0.21902 0.21997 0.22033 0.22062 0.22349 0.22881 0.23016 0.23477 0.23565 0.23752 0.24669 0.24871 0.25179 0.25395 0.25968 0.27363 0.31222 0.32221 0.34199 0.34320 0.34462 0.35052 0.35168 0.35173 0.35182 0.35190 0.35211 0.35235 0.35264 0.35267 0.35271 0.35276 0.35280 0.35358 0.35451 0.36617 0.37831 0.39464 0.42146 0.42321 0.42326 0.42420 0.42491 0.42727 0.45141 0.45418 0.46171 0.46386 0.46399 0.46466 0.46476 0.46502 0.46591 0.46656 0.47006 0.47086 0.47800 0.49514 0.51138 0.52997 0.84118 0.87608 RFO step: Lambda=-3.43692905D-08. 1 2 3 0.00243621 0.00000314 0.00000000 0.00000189 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.80225 2.71139 2.35481 2.66703 2.78123 2.48200 2.68857 2.70856 2.70449 2.69636 2.64152 2.06497 2.65380 2.06564 2.69844 2.68296 2.06771 2.06929 2.07780 2.08362 2.09570 2.81448 2.68439 2.68506 2.66291 2.06925 2.66523 2.06617 2.67532 2.06937 2.67477 2.06950 2.68425 2.69297 2.07049 2.66580 2.06956 2.65935 2.06787 2.67380 2.07027 2.68160 2.07140 2.07083 1.97781 1.92727 1.93909 2.13521 2.00230 1.99621 2.10101 2.10142 2.07863 2.10324 2.07925 2.10070 2.09234 2.10862 2.08222 2.18924 2.02035 2.07359 2.10384 2.11189 2.06744 2.11462 2.10754 2.06096 1.89330 1.88735 1.97076 1.87209 1.92271 1.91467 2.04872 2.13982 2.09463 2.15074 1.91839 2.21378 2.09384 2.07228 2.11707 2.08903 2.08887 2.10528 2.09461 2.09269 2.09588 2.09840 2.09054 2.09424 2.00968 2.18289 2.09061 2.09585 2.09386 2.09347 2.09843 2.06229 2.12246 2.08777 2.07064 2.12478 2.09379 2.09344 2.09595 2.10371 2.09096 2.08852 2.09206 2.09649 2.09463 -2.40885 1.44706 -0.09802 3.06723 0.57748 -2.63488 2.91041 -0.30195 -0.86154 -2.88650 1.27477 3.09343 1.06848 -1.05344 3.13799 -0.00504 3.13552 -3.13383 0.00668 3.06739 -0.07564 -0.00435 3.13581 -3.05705 0.08453 0.01468 -3.12693 -0.00615 -3.14073 3.13690 0.00232 -0.01471 3.13852 3.12690 -0.00306 -3.13634 -0.00159 0.00632 3.14107 -3.13644 -0.00618 0.00419 3.13445 3.13212 0.01526 -0.01449 -3.13135 3.13515 -0.00352 -0.00156 -3.14023 -3.13603 0.00782 0.00042 -3.13892 0.00182 -3.13974 3.14042 -0.00114 0.00045 -3.14145 3.13977 -0.00214 -0.00095 3.14116 3.14060 -0.00047 -0.00019 3.14088 -3.14147 -0.00039 3.13932 -0.00088 -0.00126 -3.14145 -3.13968 0.00094 0.00078 3.14140 0.00077 -3.14056 3.14091 -0.00042 0.00018 3.14138 -3.14041 0.00079 0.00020 -3.14154 3.14152 -0.00021 -0.00067 3.14106 3.14131 -0.00014 0.00007 0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00060 0.00037 0.00015 0.00021 -0.00029 -0.00038 -0.00005 -0.00014 0.00043 0.00039 0.00040 0.00012 0.00008 0.00009 0.00010 0.00021 0.00009 -0.00050 -0.00033 -0.00008 -0.00015 0.00001 -0.00006 0.00010 0.00005 0.00002 -0.00003 -0.00010 -0.00003 -0.00002 0.00004 0.00003 0.00003 0.00008 0.00008 0.00002 -0.00004 0.00014 0.00008 0.00000 0.00000 -0.00011 -0.00011 0.00041 0.00047 0.00041 0.00047 0.00003 -0.00004 0.00004 -0.00003 0.00002 -0.00003 0.00002 -0.00003 -0.00007 -0.00002 0.00000 0.00005 -0.00004 -0.00002 0.00001 0.00004 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00016 -0.00019 0.00000 -0.00009 -0.00011 0.00009 0.00007 0.00010 0.00011 -0.00009 -0.00008 0.00010 -0.00012 0.00011 -0.00010 0.00009 -0.00004 0.00008 -0.00004 -0.00018 -0.00006 0.00003 0.00015 -0.00004 0.00015 -0.00003 -0.00004 -0.00011 -0.00010 -0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00036 0.00008 0.00023 0.00013 -0.00002 0.00013 -0.00013 -0.00001 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00004 -0.00006 0.00003 0.00001 -0.00007 0.00006 0.00002 0.00001 0.00006 0.00003 -0.00010 -0.00001 0.00007 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00213 0.00135 0.00025 0.00027 -0.00104 -0.00102 -0.00021 -0.00019 0.00098 0.00093 0.00090 0.00003 -0.00001 -0.00004 -0.00003 -0.00024 -0.00027 -0.00039 -0.00039 -0.00003 -0.00007 -0.00005 -0.00009 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00003 -0.00003 0.00007 0.00001 0.00004 0.00004 0.00007 0.00007 -0.00005 0.00000 -0.00008 -0.00003 0.00125 0.00127 0.00132 0.00134 0.00004 -0.00001 -0.00003 -0.00008 -0.00007 -0.00012 0.00000 -0.00004 0.00002 0.00005 0.00008 0.00011 0.00003 0.00006 0.00008 0.00010 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00007 -0.00006 -0.00008 0.00000 -0.00007 0.00000 0.00005 0.00003 0.00004 0.00002 0.00002 0.00004 -0.00006 -0.00004 0.00003 -0.00007 0.00006 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00009 -0.00008 0.00001 0.00002 2.80221 2.71154 2.35478 2.66699 2.78112 2.48190 2.68855 2.70854 2.70445 2.69639 2.64154 2.06497 2.65378 2.06565 2.69843 2.68295 2.06770 2.06929 2.07782 2.08363 2.09570 2.81442 2.68439 2.68509 2.66290 2.06925 2.66524 2.06616 2.67531 2.06937 2.67477 2.06950 2.68422 2.69297 2.07049 2.66580 2.06957 2.65935 2.06787 2.67381 2.07027 2.68159 2.07140 2.07083 1.97769 1.92764 1.93917 2.13544 2.00243 1.99619 2.10114 2.10129 2.07862 2.10322 2.07932 2.10065 2.09235 2.10860 2.08223 2.18921 2.02041 2.07356 2.10387 2.11183 2.06747 2.11463 2.10747 2.06102 1.89332 1.88736 1.97083 1.87211 1.92261 1.91465 2.04879 2.13978 2.09460 2.15072 1.91840 2.21379 2.09385 2.07227 2.11707 2.08906 2.08884 2.10528 2.09463 2.09267 2.09588 2.09840 2.09055 2.09424 2.00972 2.18286 2.09060 2.09584 2.09386 2.09348 2.09843 2.06233 2.12243 2.08778 2.07065 2.12475 2.09381 2.09342 2.09596 2.10370 2.09094 2.08855 2.09205 2.09649 2.09465 -2.40672 1.44841 -0.09777 3.06750 0.57644 -2.63590 2.91020 -0.30215 -0.86056 -2.88557 1.27567 3.09346 1.06846 -1.05349 3.13796 -0.00528 3.13524 -3.13421 0.00629 3.06736 -0.07571 -0.00440 3.13572 -3.05704 0.08450 0.01471 -3.12693 -0.00615 -3.14073 3.13693 0.00236 -0.01468 3.13849 3.12697 -0.00305 -3.13630 -0.00155 0.00639 3.14114 -3.13650 -0.00618 0.00411 3.13442 3.13337 0.01653 -0.01317 -3.13001 3.13519 -0.00354 -0.00159 -3.14032 -3.13610 0.00770 0.00042 -3.13896 0.00184 -3.13969 3.14050 -0.00103 0.00048 -3.14140 3.13985 -0.00204 -0.00094 3.14116 3.14059 -0.00049 -0.00023 3.14085 -3.14153 -0.00045 3.13924 -0.00088 -0.00133 -3.14144 -3.13963 0.00097 0.00082 3.14142 0.00079 -3.14053 3.14085 -0.00046 0.00021 3.14132 -3.14035 0.00075 0.00025 -3.14149 3.14157 -0.00017 -0.00076 3.14098 3.14132 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.009506 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.362212e-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 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 3 14 14 6 12 5 9 19 7 8 10 26 11 27 10 11 28 29 30 31 32 14 15 16 17 33 18 34 20 35 20 36 21 22 37 23 38 24 39 25 40 25 41 42 1.4829 1.4348 1.2461 1.4113 1.4718 1.3134 1.4227 1.4333 1.4312 1.4269 1.3978 1.0927 1.4043 1.0931 1.428 1.4198 1.0942 1.095 1.0995 1.1026 1.109 1.4894 1.4205 1.4209 1.4092 1.095 1.4104 1.0934 1.4157 1.0951 1.4154 1.0951 1.4204 1.4251 1.0957 1.4107 1.0952 1.4073 1.0943 1.4149 1.0955 1.419 1.0961 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 6 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 3 3 3 30 30 31 14 14 15 1 1 2 13 13 17 13 13 18 15 15 20 16 16 20 5 5 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 6 12 12 9 19 7 8 8 10 26 26 11 27 27 10 11 11 9 28 28 9 29 29 30 31 32 31 32 32 15 16 16 2 13 13 17 33 33 18 34 34 20 35 35 20 36 36 21 22 22 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 113.3201 110.4245 111.1019 122.3385 114.7235 114.3744 120.3788 120.4024 119.0966 120.5065 119.1321 120.3613 119.8824 120.8153 119.3023 125.4342 115.7576 118.8082 120.5409 121.0024 118.4555 121.1591 120.7533 118.0844 108.4781 108.1374 112.9165 107.2626 110.1633 109.7024 117.3832 122.6025 120.0136 123.2281 109.9157 126.8404 119.968 118.7328 121.2989 119.6929 119.6832 120.6239 120.0125 119.9024 120.0851 120.2295 119.7793 119.9912 115.1464 125.0704 119.7832 120.0834 119.9693 119.9473 120.2314 118.1604 121.6082 119.6204 118.6387 121.741 119.9654 119.9455 120.0891 120.5334 119.8033 119.6632 119.8661 120.1203 120.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 3 3 1 1 12 12 1 1 1 6 6 6 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 26 26 6 6 27 27 4 4 11 11 4 4 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 5 5 22 22 5 5 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 14 14 6 6 6 6 12 12 12 12 12 12 5 9 9 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 12 2 13 7 8 7 8 30 31 32 30 31 32 19 10 11 21 22 10 26 10 26 11 27 11 27 9 28 9 28 9 29 9 29 7 28 7 28 8 29 8 29 1 2 1 2 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 18 37 18 37 17 37 17 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 -138.0171 82.9104 -5.6162 175.7394 33.0873 -150.9675 166.7542 -17.3006 -49.3628 -165.3842 73.0387 177.2406 61.2192 -60.3579 179.7935 -0.2888 179.6519 -179.555 0.3829 175.7487 -4.3338 -0.2491 179.6684 -175.1559 4.8431 0.8409 -179.1601 -0.3524 -179.9503 179.7311 0.1332 -0.8428 179.8239 179.1582 -0.1751 -179.699 -0.0909 0.3619 179.97 -179.7048 -0.3543 0.2401 179.5907 179.4575 0.8744 -0.8301 -179.4132 179.631 -0.2019 -0.0892 -179.922 -179.6812 0.4481 0.0239 -179.8469 0.1044 -179.8937 179.9329 -0.0652 0.026 -179.9921 179.8954 -0.1226 -0.0547 179.9751 179.9434 -0.0269 -0.0108 179.9594 -179.9928 -0.0225 179.8696 -0.0503 -0.0719 -179.9918 -179.8907 0.0539 0.0446 179.9892 0.0439 -179.941 179.9609 -0.024 0.0103 179.9879 -179.9324 0.0452 0.0112 -179.9967 179.9961 -0.0119 -0.0385 179.9695 179.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309751 0.000000 1.395042 2.645978 0.000000 6.446380 5.926671 5.598856 0.000000 6.915312 5.969672 6.141402 1.253455 0.000000 2.444004 2.855635 1.400447 4.198409 4.774474 0.000000 2.863733 2.998946 2.429765 3.694054 4.267121 1.399932 0.000000 3.703766 3.792658 2.429540 3.693736 4.266851 1.400059 2.415996 0.000000 5.077993 4.714216 4.200346 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3.931434 5.469219 6.123577 5.016221 6.293686 4.606701 2.180132 2.781554 3.449100 1.093368 3.928492 2.180753 8.917921 3.444466 9.412026 9.928394 10.786221 11.233317 11.628793 3.217595 6.010949 5.277646 7.303488 4.641264 5.632599 4.622389 4.340591 0.000000 5.824649 4.973267 7.084722 11.565013 11.646113 8.035875 7.835884 9.415595 10.286487 9.035722 10.431648 7.641612 3.442701 4.659033 2.173344 3.930219 1.095063 3.445289 13.019530 2.181218 13.326681 14.152036 14.695299 15.440850 15.699630 6.873024 9.795006 9.149026 11.476235 6.980478 8.495431 8.108841 2.523961 5.023555 0.000000 4.794875 5.855687 6.250446 9.402612 9.354210 6.673613 6.184362 7.944791 8.303140 7.085846 8.663663 7.010282 3.440793 4.721773 3.925193 2.173186 3.444763 1.095134 10.624039 2.180007 10.858277 11.760801 12.164786 12.969559 13.161568 5.315499 8.515674 7.059681 9.678299 6.865822 8.061718 6.989659 5.019964 2.511272 4.349573 0.000000 6.092030 6.208516 7.549602 11.321946 11.259367 8.243869 7.823390 9.616175 10.152761 8.856303 10.470980 8.228973 3.922512 5.410689 3.438567 3.441238 2.180465 2.179967 12.563233 1.095658 12.743082 13.752848 14.062747 14.976444 15.126849 6.832812 10.119347 8.817590 11.524997 7.792382 9.230371 8.427937 4.355528 4.349026 2.511979 2.509805 0.000000 8.682940 10.228685 8.468405 3.872409 2.567901 7.172807 6.044718 7.185124 4.749099 4.730452 6.106452 9.690872 9.983592 9.612552 11.058683 9.533294 11.660595 10.231198 2.164572 11.277935 1.095165 3.441975 2.192901 3.920948 3.450009 6.377274 8.191468 3.903834 6.443685 10.554456 9.822183 9.823835 11.532356 8.820219 12.557008 10.110173 11.922118 0.000000 8.824997 10.402499 7.991916 2.497671 2.781224 6.604952 6.277302 5.758754 3.849358 5.027164 4.354698 8.699939 10.873412 10.009633 12.131699 10.652959 13.082313 11.729577 2.173247 12.899418 3.443787 1.094269 3.932619 2.190450 3.456267 7.189328 6.350910 5.125046 3.886487 9.758709 8.452919 8.663300 12.433982 9.771469 14.061727 11.757882 13.760185 4.328533 0.000000 11.166998 12.716724 10.870710 5.720444 4.584074 9.527922 8.495200 9.344908 6.888877 7.136520 8.116637 12.020795 12.512884 12.127829 13.585022 12.030858 14.160434 12.683033 3.446860 13.737161 2.175575 3.934161 1.095538 3.446599 2.180930 8.892548 10.270627 6.396944 8.200799 12.935150 12.065706 12.103587 14.054068 11.293379 15.044995 12.492328 14.333161 2.531584 5.028142 0.000000 11.272611 12.852345 10.496088 4.882856 4.699330 9.099807 8.656822 8.286562 6.292114 7.330883 6.882447 11.227509 13.231822 12.441003 14.471034 12.934991 15.353000 13.920505 3.442757 15.098104 3.922301 2.171473 3.443597 1.096139 2.180553 9.488730 8.858780 7.204685 6.373018 12.285690 10.968612 11.171646 14.801460 12.048953 16.323106 13.860810 15.897175 5.017085 2.527830 4.349571 0.000000 12.262475 13.849010 11.713614 6.087251 5.357625 10.309922 9.552237 9.780946 7.473978 8.155548 8.412121 12.662509 13.932697 13.345220 15.098073 13.521177 15.819323 14.328155 3.928416 15.458744 3.440153 3.444394 2.181512 2.184084 1.095837 10.180780 10.533866 7.693310 8.162914 13.669060 12.540061 12.665218 15.504333 12.692446 16.750916 14.174407 16.144013 4.360598 4.362292 2.514068 2.509671 0.000000 0.4717587 0.0685114 0.0614369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 12530 LenP2D= 38641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.43D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1085.03829780798 -1084.59515951378 0.443138294199 -1083.45811794098 1.137041572796 -1085.32311889321 -1.865000952226 -1085.44127327273 -0.118154379518 -1085.45728794902 -0.016014676291 -1085.46197251705 -0.004684568030 -1085.46274421279 -0.000771695745 -1085.46289172132 -0.000147508526 -1085.46295355343 -0.000061832108 -1085.46297557365 -0.000022020223 -1085.46297980078 -0.000004227128 -1085.46312510636 -0.000145305584 -1085.46313424101 -0.000009134647 -1085.46313277898 0.000001462025 -1085.46313454513 -0.000001766150 -1085.46313457771 -0.000000032578 -1085.46313458044 -0.000000002729 -1085.46313458052 -0.000000000083 -1085.46313458051 0.000000000011 -1085.46313458 20 1.081873939054e+03 -6.345491925770e+03 2.269992561057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15402956e+00 3.49173312e-01 5.23295368e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012919018 0.006895440 0.029253348 0.012898795 0.001407565 -0.015061036 0.018915748 0.032129154 -0.008560216 -0.001777126 0.020167916 0.032261059 0.008081934 -0.022523562 -0.032411091 -0.017266709 -0.004410826 0.003095994 0.003204241 -0.011846664 0.009144501 0.004255318 0.012678449 -0.004611923 -0.024231778 0.013185131 0.005488409 -0.005597299 -0.005168857 0.004966548 0.000982482 0.007545432 -0.001173189 -0.004243064 0.000662772 -0.000779102 -0.000989603 0.004936640 0.007703213 -0.002622522 -0.024130135 -0.025580152 -0.000209781 -0.006465430 -0.016034697 -0.004904951 0.001712657 0.017612442 -0.002264288 -0.004207909 -0.008692228 -0.003099406 -0.000389061 0.009805255 0.017689649 -0.010157607 -0.005946021 -0.010792779 -0.007703994 0.003432499 -0.004961870 -0.013803285 0.006451181 0.004611623 0.012091979 -0.009176551 0.001572916 -0.007552221 0.003597495 0.006100563 0.004498678 -0.003643422 0.014202893 -0.004338908 0.001304419 -0.005337607 -0.001534591 0.000302357 -0.003068741 0.003748798 -0.002758632 0.002587705 -0.004481947 0.002363813 0.004802665 0.002219183 -0.001709313 -0.003706510 -0.004244600 0.000199395 0.002341183 0.004241814 -0.006544111 0.003993115 0.005506947 0.005367853 0.005107711 0.002310389 -0.003595687 0.004034069 0.004668983 0.001029098 -0.002235021 -0.002982314 -0.004832648 -0.001993478 -0.000401867 0.005902931 -0.005177903 -0.004001249 0.001278024 -0.005945592 -0.001822050 0.001436247 -0.003547548 0.004775633 -0.002541149 0.000859579 -0.005373268 0.003417083 0.004387449 0.004127670 -0.002334345 0.006262955 -0.001970886 0.000572350 0.032411091 0.009803441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.52890628985 -1085.52895946086 -0.000053171012 -1085.52895923041 0.000000230445 -1085.52895984881 -0.000000618396 -1085.52896007021 -0.000000221396 -1085.52896008174 -0.000000011533 -1085.52896008253 -0.000000000788 -1085.52896008288 -0.000000000347 -1085.52896008286 0.000000000014 -1085.52896008 9 1.080187610648e+03 -6.215354907268e+03 2.206009584100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.11398 1.17464 0.81381 0.80760 0.25152 0.79308 0.82617 0.82316 0.10729 0.12322 0.09722 1.17441 0.81402 0.75645 0.55897 0.85325 0.83627 0.91249 0.10060 0.14311 0.18972 1.17441 0.81401 0.75546 0.56708 0.88918 0.83477 0.87964 0.19101 0.12496 0.09891 1.17441 0.81416 0.75658 0.52257 0.88325 0.83839 0.88457 0.17727 0.11566 0.04861 1.17441 0.81414 0.75612 0.52210 0.86209 0.83902 0.90466 0.04857 0.12394 0.17218 1.17443 0.81404 0.77285 0.34614 0.84588 0.93545 0.79094 0.02725 -0.10647 0.22039 1.17445 0.81415 0.76065 0.52687 0.86656 0.84327 0.88127 0.10933 0.19017 0.05155 1.17442 0.81406 0.75757 0.54562 0.93494 0.92511 0.74255 0.08357 0.13378 0.23338 1.17438 0.81410 0.75563 0.53590 0.91196 0.95235 0.74594 0.00846 0.17787 0.22395 1.17442 0.81418 0.75637 0.51684 0.91158 0.93735 0.75688 -0.03056 0.12111 0.24693 1.17442 0.81415 0.75609 0.52592 0.92612 0.92352 0.75312 0.05118 0.03080 0.24679 1.17444 0.81417 0.75812 0.53158 0.93690 0.91098 0.74716 0.14109 -0.01741 0.24356 0.51283 0.23707 0.51649 0.24644 0.50926 0.21536 0.51192 0.23866 0.50861 0.22315 0.50870 0.24733 0.50848 0.26029 0.51034 0.21873 0.51215 0.21495 0.51478 0.24775 0.51482 0.24921 0.51492 0.24871 0.51235 0.23920 0.51005 0.21701 0.51580 0.25578 0.51561 0.25859 0.51571 0.25599 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280079 -0.213607 -0.089668 -0.111325 -0.130564 0.446257 -0.319393 -0.364656 0.155499 -0.282399 -0.357338 -0.641229 0.227188 0.182292 -0.339294 -0.329429 -0.215467 -0.217236 0.179110 -0.218269 -0.344996 -0.300536 -0.205089 -0.202118 -0.240585 0.250102 0.237075 0.275377 0.249418 0.268238 0.243963 0.231232 0.270923 0.272893 0.237470 0.235965 0.236370 0.248446 0.272939 0.228418 0.225803 0.228300 0.00000 -1.16782311e+00 -6.90994837e-02 8.56280012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9683 -0.1756 2.1764 3.6849 -116.0350 -122.1491 -152.2715 7.0872 -6.2466 -2.0902 14.1169 8.0028 -22.1197 7.0872 -6.2466 -2.0902 28.3140 15.6395 31.2906 -8.1725 -118.4199 42.7977 -13.7743 -22.9914 12.4942 0.7740 -16405.8942 -2287.7428 -647.8289 644.6838 -127.6165 24.2675 221.8310 -434.3619 308.2380 -3136.8595 -3504.6951 -539.1115 34.7087 -150.2106 154.6858 0 -1085.5289601 9.967E-9 1.406E-5 10.4955438,5.949875,-16.4454188,5.2691531,-4.6442046,-1.5540177 C01 [X(C20H17N3O2)] -1.1678231 -0.0690995 0.85628 @ -0.000048342 -0.000035366 0.000020348 -0.000006782 -0.000006175 0.000022101 0.000000920 0.000051503 -0.000001655 0.000006556 -0.000066016 -0.000001432 0.000001947 0.000053139 -0.000006004 0.000065081 -0.000016693 -0.000001649 -0.000022711 0.000020673 -0.000007001 -0.000011429 0.000002706 -0.000001723 -0.000010885 0.000012538 0.000001788 0.000010032 0.000001130 0.000002411 0.000013818 -0.000014258 0.000007861 0.000014866 0.000013041 -0.000006228 -0.000007768 0.000019176 -0.000017852 0.000008491 -0.000014012 -0.000026645 0.000001128 -0.000007081 0.000001708 -0.000004705 0.000006585 0.000003837 0.000000874 0.000003090 0.000003271 0.000002408 -0.000004904 0.000003995 -0.000000348 -0.000011026 -0.000001935 -0.000001574 0.000001485 -0.000004298 -0.000010972 0.000013529 0.000001114 -0.000002927 -0.000005719 -0.000003359 0.000003779 -0.000007765 -0.000004163 0.000005922 -0.000001473 0.000005398 -0.000002739 0.000001144 -0.000004769 0.000004881 -0.000002518 0.000003796 -0.000000347 0.000000662 0.000004831 -0.000000710 0.000000605 -0.000002227 -0.000004791 0.000004318 0.000003838 -0.000002935 -0.000001319 0.000018691 0.000007741 -0.000003613 0.000006907 -0.000003473 0.000002600 0.000002892 -0.000000929 0.000005422 0.000002101 0.000000601 -0.000002372 -0.000001523 0.000000608 0.000003003 -0.000001963 -0.000003393 -0.000001037 -0.000002815 -0.000000400 0.000000000 -0.000003152 0.000001367 -0.000004706 -0.000005867 0.000001323 -0.000001850 0.000001006 -0.000002204 -0.000000979 -0.000004643 -0.000001208 -0.000003129 -0.000002964 -0.000000772 -0.000004339 -0.000004026 314.2328999999998 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000080192 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20791.inp" -scrdir="/scratch/" chk=000080192-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080192 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000036 0.093756 0.026764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.596473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.6287471708 284 668 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360282 0.000000 1.482886 2.725959 0.000000 6.401904 8.010300 5.677696 0.000000 6.913841 8.527253 6.407638 1.313418 0.000000 2.377290 3.947473 1.411333 4.269146 5.022030 0.000000 2.759827 4.412579 2.466370 3.790037 4.195314 1.431153 0.000000 3.669272 5.098383 2.462921 3.716052 4.762073 1.426853 2.463764 0.000000 5.000011 6.615473 4.259203 1.422730 2.304843 2.849969 2.453890 2.459902 0.000000 4.136089 5.771268 3.742393 2.533558 2.800097 2.456257 1.397831 2.834921 1.427955 0.000000 4.790418 6.308394 3.740048 2.407378 3.579445 2.450447 2.822716 1.404328 1.419761 2.451255 0.000000 2.436498 3.157689 1.471763 6.576163 7.473174 2.525898 3.820964 2.944334 5.210242 4.978074 4.347108 0.000000 2.394305 2.448785 3.743654 8.387931 8.653496 4.660880 4.614224 6.024209 7.046256 5.915634 7.068280 4.448891 0.000000 1.434804 1.246112 2.437653 7.559382 7.996972 3.541890 3.813587 4.840612 6.163081 5.198881 5.990845 3.136093 1.489358 0.000000 3.706525 2.901957 4.917114 9.638217 9.855745 5.916025 5.856987 7.274780 8.306181 7.140762 8.339961 5.506178 1.420518 2.486406 0.000000 2.747956 3.718495 4.228151 8.198481 8.359198 4.863219 4.603442 6.201626 6.936179 5.760886 7.101621 5.008032 1.420874 2.552943 2.460886 0.000000 4.844032 4.310103 6.170236 10.587748 10.686636 7.075106 6.861990 8.458706 9.307125 8.064361 9.456979 6.781628 2.450177 3.789569 1.409151 2.835158 0.000000 4.158326 4.894851 5.638209 9.301417 9.329894 6.224699 5.832618 7.558993 8.112781 6.877157 8.389416 6.384797 2.448143 3.832453 2.830063 1.410382 2.452876 0.000000 8.340880 9.945606 7.803703 2.309390 1.433310 6.406404 5.627682 6.009630 3.605391 4.233262 4.716495 8.814063 10.071747 9.429884 11.265742 9.738512 12.066402 10.660275 0.000000 5.025147 5.133714 6.472657 10.437721 10.449539 7.207824 6.853049 8.584048 9.223082 7.950491 9.480533 7.157741 2.826855 4.315135 2.446565 2.450050 1.415720 1.415429 11.789747 0.000000 9.099384 10.678708 8.731515 3.579393 2.408799 7.373174 6.397402 7.170493 4.713521 5.016752 5.957944 9.855342 10.595994 10.108073 11.725223 10.181857 12.405686 10.964441 1.420444 12.054289 0.000000 9.172967 10.770003 8.468380 2.794340 2.536217 7.061107 6.519717 6.392700 4.217059 5.174434 5.003625 9.310875 11.079183 10.321163 12.310280 10.791058 13.183842 11.783539 1.425058 12.942653 2.461582 0.000000 10.501389 12.076941 10.104915 4.761325 3.719957 8.732848 7.796500 8.442093 6.006306 6.409593 7.168557 11.192676 12.000843 11.517792 13.123454 11.564134 13.782003 12.312403 2.454684 13.404057 1.410680 2.838624 0.000000 10.560102 12.152856 9.874287 4.198265 3.796186 8.466749 7.891506 7.789368 5.620417 6.527625 6.394640 10.713282 12.423440 11.699889 13.642430 12.097466 14.479633 13.040155 2.448175 14.201163 2.826179 1.407266 2.452624 0.000000 11.167984 12.758559 10.621793 5.010698 4.262100 9.219160 8.457023 8.715614 6.387853 7.060622 7.357740 11.584047 12.851137 12.252013 14.023177 12.456358 14.762554 13.289251 2.832583 14.420704 2.446611 2.454215 1.414915 1.419044 0.000000 2.429966 3.973647 2.690986 4.692331 4.880383 2.182874 1.092737 3.450389 3.446808 2.166131 3.915404 4.138120 3.795596 3.238184 4.985676 3.756009 5.907528 4.917823 6.301727 5.880291 6.888450 7.325429 8.299085 8.658856 9.094102 0.000000 4.056393 5.259062 2.716867 4.568200 5.710285 2.197434 3.462664 1.093091 3.442457 3.927877 2.160915 2.613598 6.423414 5.147634 7.628416 6.702528 8.865941 8.085929 6.877337 9.068050 8.105680 7.101184 9.329154 8.469128 9.492884 4.364629 0.000000 4.795092 6.378660 4.636250 2.781163 2.506619 3.455113 2.174113 3.928884 2.173760 1.094185 3.435365 5.952222 6.252167 5.741232 7.410017 5.977444 8.199521 6.937080 3.872959 7.991369 4.374795 5.037254 5.785413 6.293899 6.614415 2.513748 5.021723 0.000000 5.772059 7.224262 4.635512 2.572933 3.877698 3.449769 3.917446 2.178040 2.163001 3.434890 1.095020 5.007246 8.094722 6.973794 9.365284 8.134175 10.503516 9.426547 4.754171 10.532652 6.109913 4.719452 7.184131 6.044720 7.159766 5.010178 2.499268 4.325117 0.000000 2.581506 2.586306 2.097812 7.586815 8.425309 3.409579 4.559104 4.004380 6.197522 5.824131 5.405523 1.099524 4.053019 2.780427 4.911905 4.819561 6.204833 6.131682 9.792844 6.726857 10.782684 10.343817 12.140500 11.749148 12.584914 4.657097 3.681261 6.731017 6.086656 0.000000 3.366671 3.732324 2.095747 6.489937 7.493165 2.814491 4.201792 2.805715 5.199791 5.199047 4.158318 1.102605 5.378640 3.971286 6.354847 6.025956 7.684770 7.415913 8.771631 8.147721 9.893659 9.142462 11.188962 10.528235 11.478730 4.688093 2.203553 6.230727 4.655421 1.773194 0.000000 2.841494 4.034766 2.160339 6.635458 7.570281 2.885884 4.157963 3.080877 5.326773 5.206531 4.403617 1.108997 4.877440 3.771274 6.029187 5.175847 7.195563 6.499168 8.871544 7.398573 9.944179 9.306707 11.255912 10.694099 11.598468 4.545714 2.653207 6.190149 4.971158 1.810926 1.808340 0.000000 4.058334 2.563636 5.027085 9.959899 10.241979 6.126905 6.199006 7.430134 8.608816 7.508974 8.549975 5.504122 2.170808 2.656751 1.095002 3.444044 2.188138 3.924836 11.655789 3.447836 12.165002 12.656370 13.564117 14.000543 14.426032 5.402475 7.701109 7.843193 9.543243 4.793799 6.221565 6.170503 0.000000 2.379563 4.027064 3.783163 7.358537 7.552756 4.206746 3.931434 5.469219 6.123577 5.016221 6.293685 4.606700 2.180132 2.781554 3.449100 1.093369 3.928493 2.180754 8.917921 3.444466 9.412025 9.928393 10.786221 11.233317 11.628792 3.217595 6.010948 5.277645 7.303487 4.641264 5.632599 4.622389 4.340592 0.000000 5.824650 4.973268 7.084722 11.565014 11.646113 8.035875 7.835885 9.415596 10.286488 9.035722 10.431648 7.641612 3.442702 4.659033 2.173345 3.930219 1.095063 3.445289 13.019531 2.181218 13.326681 14.152036 14.695300 15.440850 15.699630 6.873025 9.795006 9.149026 11.476235 6.980478 8.495432 8.108841 2.523962 5.023556 0.000000 4.794876 5.855687 6.250446 9.402613 9.354211 6.673612 6.184362 7.944792 8.303141 7.085847 8.663663 7.010282 3.440793 4.721773 3.925193 2.173186 3.444763 1.095134 10.624039 2.180007 10.858277 11.760801 12.164786 12.969559 13.161568 5.315500 8.515673 7.059682 9.678299 6.865823 8.061718 6.989659 5.019964 2.511272 4.349573 0.000000 6.092030 6.208515 7.549602 11.321947 11.259368 8.243869 7.823390 9.616175 10.152761 8.856303 10.470980 8.228973 3.922512 5.410689 3.438567 3.441238 2.180465 2.179968 12.563233 1.095657 12.743082 13.752848 14.062747 14.976445 15.126848 6.832812 10.119347 8.817591 11.524997 7.792383 9.230372 8.427937 4.355529 4.349027 2.511978 2.509806 0.000000 8.682941 10.228685 8.468405 3.872409 2.567902 7.172807 6.044718 7.185124 4.749100 4.730452 6.106453 9.690872 9.983593 9.612553 11.058683 9.533295 11.660596 10.231199 2.164571 11.277936 1.095165 3.441974 2.192901 3.920947 3.450008 6.377274 8.191468 3.903834 6.443685 10.554456 9.822184 9.823835 11.532357 8.820219 12.557008 10.110174 11.922119 0.000000 8.824997 10.402499 7.991916 2.497671 2.781224 6.604953 6.277302 5.758753 3.849358 5.027164 4.354698 8.699940 10.873413 10.009633 12.131699 10.652960 13.082313 11.729577 2.173247 12.899418 3.443788 1.094269 3.932619 2.190450 3.456267 7.189328 6.350910 5.125046 3.886487 9.758709 8.452919 8.663300 12.433982 9.771469 14.061728 11.757883 13.760185 4.328533 0.000000 11.166997 12.716724 10.870710 5.720443 4.584074 9.527921 8.495199 9.344907 6.888877 7.136519 8.116636 12.020795 12.512884 12.127828 13.585021 12.030858 14.160433 12.683032 3.446859 13.737161 2.175574 3.934161 1.095537 3.446598 2.180929 8.892547 10.270626 6.396943 8.200799 12.935150 12.065705 12.103587 14.054068 11.293378 15.044994 12.492327 14.333160 2.531583 5.028141 0.000000 11.272611 12.852344 10.496089 4.882856 4.699330 9.099807 8.656822 8.286562 6.292114 7.330883 6.882448 11.227509 13.231822 12.441003 14.471034 12.934992 15.353001 13.920505 3.442757 15.098104 3.922301 2.171474 3.443597 1.096139 2.180554 9.488729 8.858780 7.204685 6.373019 12.285690 10.968612 11.171646 14.801460 12.048953 16.323107 13.860811 15.897176 5.017084 2.527830 4.349571 0.000000 12.262475 13.849010 11.713614 6.087250 5.357624 10.309921 9.552236 9.780945 7.473978 8.155548 8.412121 12.662509 13.932697 13.345220 15.098072 13.521177 15.819323 14.328154 3.928415 15.458744 3.440153 3.444394 2.181511 2.184084 1.095837 10.180780 10.533866 7.693309 8.162914 13.669059 12.540060 12.665218 15.504332 12.692445 16.750916 14.174407 16.144013 4.360597 4.362292 2.514067 2.509671 0.000000 C20H17N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:12,20,25,17,18,23,24,15,16,21,22,10,11,7,8,13,19,9,6,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:42OO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;;s1s2s13;s13;s13;s15;s16;s5;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4717587 0.0685114 0.0614369 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 12530 LenP2D= 38641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.43D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1085.14959569431 -1084.96493786605 0.184657828263 -1085.36671955881 -0.401781692760 -1085.38166123402 -0.014941675210 -1085.43752059333 -0.055859359313 -1085.52616320217 -0.088642608840 -1085.52708763290 -0.000924430735 -1085.52880663111 -0.001718998210 -1085.52905699381 -0.000250362699 -1085.52907464066 -0.000017646846 -1085.52908033278 -0.000005692120 -1085.52901936786 0.000060964917 -1085.52901911691 0.000000250951 -1085.52901963133 -0.000000514423 -1085.52901971428 -0.000000082950 -1085.52901979561 -0.000000081330 -1085.52901979745 -0.000000001836 -1085.52901979772 -0.000000000271 -1085.52901979780 -0.000000000074 -1085.52901979780 -0.000000000007 -1085.52901980 20 1.080187248688e+03 -6.215354552400e+03 2.206009536744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517764. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.50D+03 4.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.08D+02 6.47D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.29D+00 1.53D-01. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.57D-03 3.10D-03. 105 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.94D-07 4.85D-05. 16 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.59D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.82D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 578.600 40.167 272.771 14.722 -1.584 133.325 1058.837 157.563 596.591 50.352 5.903 254.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3943.300S 2017-06-12T01:44:35.000+02:00 -18.84511 -18.77713 -14.08527 -14.02820 -14.02474 -10.04313 -9.96324 -9.94381 -9.94200 -9.93127 -9.93039 -9.92992 -9.92961 -9.92923 -9.92765 -9.92752 -9.91523 -9.91335 -9.91240 -9.90922 -9.90896 -9.90753 -9.90723 -9.90509 -9.90242 -1.03602 -0.96502 -0.92857 -0.84609 -0.79994 -0.78717 -0.76998 -0.72264 -0.71243 -0.69707 -0.68834 -0.67770 -0.67361 -0.64683 -0.61592 -0.58719 -0.56830 -0.56015 -0.55071 -0.54147 -0.52062 -0.50759 -0.49337 -0.48260 -0.46643 -0.45376 -0.44092 -0.43358 -0.42305 -0.41573 -0.41070 -0.40837 -0.40124 -0.39929 -0.39469 -0.39249 -0.38597 -0.38230 -0.37681 -0.37288 -0.37117 -0.36166 -0.35132 -0.33960 -0.33776 -0.33368 -0.32388 -0.32070 -0.31337 -0.31190 -0.30095 -0.29410 -0.28771 -0.26735 -0.25050 -0.24807 -0.24460 -0.23484 -0.22682 -0.22197 -0.18154 -0.16997 -0.10774 -0.10050 -0.05800 -0.04346 -0.03743 -0.03464 -0.01314 -0.01082 0.00951 0.07530 0.07876 0.08910 0.09068 0.09623 0.10552 0.10700 0.11339 0.11573 0.11670 0.12391 0.13317 0.13530 0.13913 0.14647 0.14849 0.15194 0.15603 0.16120 0.16263 0.16668 0.16955 0.18365 0.18845 0.19160 0.19559 0.20394 0.20752 0.21791 0.21924 0.22737 0.23708 0.24211 0.25655 0.26011 0.26679 0.26972 0.27262 0.27635 0.27814 0.28318 0.28604 0.29791 0.30521 0.31496 0.31702 0.32195 0.32641 0.33123 0.33446 0.33549 0.33700 0.34267 0.34694 0.35139 0.35414 0.35804 0.35867 0.35999 0.36584 0.37112 0.37644 0.37975 0.38302 0.38450 0.38951 0.39239 0.39750 0.40240 0.40598 0.40757 0.40958 0.41371 0.41563 0.41890 0.42462 0.43011 0.43526 0.44059 0.44298 0.45080 0.45437 0.46400 0.46873 0.47771 0.48251 0.48820 0.50335 0.51119 0.52067 0.52977 0.55313 0.57169 0.57824 0.59162 0.59958 0.60535 0.61227 0.61539 0.61831 0.62617 0.63315 0.64125 0.64657 0.64880 0.65846 0.66269 0.67144 0.68999 0.69480 0.70241 0.71248 0.72618 0.74724 0.78090 0.79812 0.81698 0.84031 0.85296 0.86657 0.88541 0.89886 0.90200 0.90726 0.92649 0.92912 0.93438 0.94925 0.95291 0.96784 0.97337 0.99034 0.99919 1.01169 1.02924 1.03878 1.04908 1.05308 1.06924 1.08057 1.09542 1.10214 1.11492 1.13129 1.14832 1.16646 1.17125 1.22263 1.23070 1.25903 1.26473 1.28104 1.29666 1.32105 1.35510 1.45846 1.46578 1.48055 1.48626 1.52470 1.57609 1.65747 1.74166 22.25141 22.27474 22.28421 22.46492 22.53259 22.53629 22.54062 22.55514 22.56355 22.56868 22.57004 22.62454 22.63606 22.64207 22.65980 22.67207 22.71878 22.75273 22.76973 22.77235 31.48321 31.51421 31.60533 41.48815 41.54068 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280073 -0.213552 -0.089595 -0.111353 -0.130593 0.446202 -0.319448 -0.364531 0.155513 -0.282283 -0.357369 -0.641325 0.227331 0.182189 -0.339304 -0.329603 -0.215471 -0.217281 0.179117 -0.218285 -0.345023 -0.300451 -0.205037 -0.202137 -0.240614 0.250093 0.237057 0.275329 0.249419 0.268249 0.243982 0.231245 0.270914 0.272951 0.237497 0.235976 0.236388 0.248453 0.272897 0.228393 0.225815 0.228316 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.280073 -0.213552 -0.089595 -0.111353 -0.130593 0.446202 -0.069355 -0.127474 0.155513 -0.006954 -0.107949 0.102151 0.227331 0.182189 -0.068389 -0.056652 0.022025 0.018695 0.179117 0.018103 -0.096570 -0.027554 0.023356 0.023678 -0.012298 0.00000 1.13227690e+00 -3.29340254e-01 -8.43113684e-01 5.78599604e+02 4.01669788e+01 2.72770685e+02 1.47223715e+01 -1.58355384e+00 1.33325018e+02 -5.0138 -0.0007 -0.0003 0.0005 2.2193 7.4999 18.0820 18.8949 24.1139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5918 18.8089 23.9854 41.1721 45.5518 56.3810 70.0969 92.9747 109.7358 151.6117 163.6657 176.7129 179.7279 207.2730 234.5381 253.3230 272.8279 311.7296 319.9635 380.1513 390.0304 401.1027 407.3883 421.1990 423.5406 437.8011 484.8821 501.5349 517.8606 527.5901 549.2596 608.2075 613.6882 615.9978 629.4984 667.7692 671.0405 692.7381 697.3907 725.2652 734.1027 781.1220 789.8499 794.1679 812.2248 815.6512 844.4928 852.3911 863.7931 870.0370 898.0209 938.7606 953.8977 960.4017 966.5091 985.1597 985.5880 989.1507 990.1067 991.6278 995.6208 999.4138 1009.8761 1014.2144 1028.8824 1063.9943 1074.0389 1086.0692 1100.8277 1113.9371 1139.5907 1152.7193 1161.0094 1168.9272 1175.9268 1183.8372 1190.1850 1224.0427 1243.8860 1297.1923 1304.3090 1316.7876 1325.3380 1344.3450 1373.7505 1389.0113 1390.2091 1429.9933 1439.5266 1440.9688 1445.8906 1463.1776 1466.8886 1476.8720 1478.1403 1491.1357 1557.7261 1581.8291 1586.4641 1601.5978 1610.5427 1613.9556 1655.6786 2963.5640 3078.8952 3125.6429 3126.3431 3134.0341 3136.6450 3145.8882 3150.1249 3151.3014 3157.3604 3158.8761 3164.0343 3168.8334 3170.6597 3173.7673 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