Gaussian 09 GINC-KIMIK2065 CBGUSER 000097320 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9022.inp" -scrdir="/scratch/" chk=000097320.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 000097320 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 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 2 15 16 5 7 8 21 6 9 10 22 11 13 12 14 23 24 25 26 27 28 29 30 31 32 33 34 17 35 18 36 19 37 20 38 17 19 18 20 39 40 41 42 1.253 1.3983 1.4112 1.4913 1.5404 1.5404 1.0986 1.4914 1.5405 1.5404 1.0987 1.395 1.3949 1.3947 1.3949 1.0952 1.0953 1.0957 1.0957 1.0954 1.0954 1.0953 1.0954 1.0957 1.0957 1.0953 1.0954 1.3949 1.0868 1.395 1.0868 1.3949 1.0865 1.3948 1.0864 1.3948 1.3948 1.3885 1.3885 1.087 1.0864 1.0869 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 3 3 11 4 4 12 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 17 6 6 18 5 5 19 6 6 20 1 1 17 2 2 18 11 11 15 12 12 16 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 8 21 8 21 21 9 10 22 10 22 22 11 13 13 12 14 14 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 17 19 19 18 20 20 15 39 39 16 40 40 15 41 41 16 42 42 110.0037 111.9851 112.4776 112.4839 108.8257 109.8186 106.4342 106.4342 112.4735 112.4876 108.8268 109.8122 106.4351 106.4394 120.0278 119.9744 119.9978 120.0254 119.9672 120.0074 111.9746 110.499 110.7899 107.7136 107.8335 107.8715 110.7929 110.5063 111.9621 107.873 107.8337 107.7144 111.9729 110.5024 110.7936 107.7059 107.8357 107.8714 110.7918 110.5098 111.9648 107.871 107.8354 107.7092 119.9945 120.9541 119.0514 119.9984 120.9615 119.0401 119.9994 121.2481 118.7525 119.9944 121.2528 118.7528 120.0028 119.9966 120.0006 119.5389 119.544 120.9172 120.0059 119.4554 120.5387 119.5382 119.6019 120.8599 120.002 119.4656 120.5325 119.5445 119.6049 120.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 15 2 2 1 1 7 7 8 8 21 21 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 35 35 6 6 36 36 5 5 37 37 6 6 38 38 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 15 15 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 17 19 18 20 11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 14 12 14 12 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 15 39 15 39 16 40 16 40 15 41 15 41 16 42 16 42 11 39 11 39 13 41 13 41 12 40 12 40 14 42 14 42 -179.8422 89.9965 -90.0418 89.9994 -90.0462 -117.6895 62.2359 117.6752 -62.3994 -0.0091 179.9163 -65.3208 174.6041 55.1063 60.7677 -59.3073 -178.8051 175.5921 55.517 -63.9808 -55.131 -174.6373 65.29 178.7841 59.2778 -60.7949 63.9598 -55.5465 -175.6192 -117.6945 62.2389 117.6791 -62.3875 -0.0146 179.9188 -65.3255 174.6081 55.1059 60.76 -59.3064 -178.8087 175.5877 55.5213 -63.9809 -55.1325 -174.6379 65.2918 178.79 59.2846 -60.7857 63.965 -55.5404 -175.6107 179.9258 -0.0728 0.0004 -179.9982 -179.9167 0.0685 0.0087 179.9939 179.9316 -0.0665 -0.0017 -179.9999 -179.9227 0.0587 0.0107 179.9921 -0.0044 179.9528 179.9943 -0.0486 -0.0056 179.9492 179.9926 -0.0526 -0.014 -179.9493 -179.9996 0.0651 -0.0121 -179.9574 -179.9941 0.0607 179.9608 0.0042 -0.0009 -179.9575 -179.9517 -0.017 0.0101 179.9447 179.9579 0.0037 0.0041 -179.9501 -179.949 -0.0045 0.0047 179.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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= 13530 NPrTT= 68382 LenC2= 10616 LenP2D= 33482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.64D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00214 0.00231 0.00233 0.00272 0.00464 0.00896 0.01347 0.01627 0.01693 0.02009 0.02116 0.02137 0.02153 0.02156 0.02157 0.02161 0.02165 0.02171 0.02179 0.02194 0.02216 0.02233 0.02248 0.02370 0.02559 0.03784 0.03832 0.04678 0.04816 0.05375 0.05400 0.05404 0.05405 0.05483 0.05488 0.05489 0.05491 0.05731 0.05780 0.08302 0.14928 0.15092 0.15706 0.15818 0.15929 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16011 0.16014 0.16027 0.16042 0.16096 0.16140 0.16229 0.16535 0.18316 0.18364 0.20843 0.21960 0.22239 0.22897 0.22988 0.23683 0.23994 0.24834 0.25019 0.25876 0.27829 0.28374 0.28386 0.28493 0.28685 0.31627 0.33332 0.33600 0.33831 0.33889 0.34113 0.34157 0.34159 0.34163 0.34192 0.34198 0.34199 0.34201 0.34209 0.34225 0.34230 0.34315 0.35022 0.35171 0.35187 0.35198 0.35215 0.35229 0.35268 0.35346 0.39202 0.42231 0.42395 0.42797 0.43740 0.44817 0.45997 0.46110 0.46496 0.46666 0.46762 0.47645 0.48464 0.49656 0.76960 RFO step: Lambda=-4.98677928D-09. 1 2 3 0.00235837 0.00000288 0.00000000 0.00000176 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.47594 2.70562 2.70567 2.89062 2.93468 2.93440 2.09519 2.89064 2.93459 2.93447 2.09519 2.68875 2.68505 2.68875 2.68505 2.08980 2.08976 2.08765 2.08766 2.08975 2.08977 2.08977 2.08975 2.08765 2.08766 2.08976 2.08980 2.65712 2.07360 2.65713 2.07360 2.65952 2.07155 2.65953 2.07156 2.68957 2.68431 2.68957 2.68428 2.06796 2.06796 2.06966 2.06966 1.99959 1.99956 1.94684 1.94761 1.87736 1.93311 1.87763 1.87766 1.94690 1.94754 1.87734 1.93310 1.87764 1.87768 2.10567 2.11552 2.06200 2.10568 2.11552 2.06199 1.93842 1.92746 1.94188 1.88123 1.88172 1.89109 1.94189 1.92738 1.93878 1.89095 1.88174 1.88103 1.93852 1.92744 1.94186 1.88122 1.88176 1.89099 1.94192 1.92741 1.93864 1.89106 1.88170 1.88104 2.12236 2.07470 2.08613 2.12235 2.07472 2.08612 2.10980 2.09101 2.08237 2.10981 2.09102 2.08236 2.18647 2.01348 2.08323 2.18645 2.01349 2.08325 2.08779 2.12386 2.07154 2.08779 2.12386 2.07154 2.10120 2.12085 2.06114 2.10119 2.12079 2.06121 -3.14115 0.00043 -3.14127 0.00163 -3.14037 -2.05277 1.08842 2.05790 -1.08409 0.00233 -3.13966 -1.09910 3.09796 0.99720 1.08152 -1.00460 -3.10537 3.12915 1.04303 -1.05774 -0.99555 -3.09610 1.10103 3.10745 1.00690 -1.07916 1.05984 -1.04071 -3.12677 -2.05082 1.09011 2.05987 -1.08239 0.00432 -3.13794 -1.10133 3.09568 0.99507 1.07924 -1.00693 -3.10754 3.12689 1.04072 -1.05989 -0.99759 -3.09832 1.09886 3.10539 1.00466 -1.08134 1.05777 -1.04297 -3.12897 3.14124 -0.00051 0.00003 3.14146 -3.14117 0.00065 0.00004 -3.14132 3.14105 -0.00054 0.00010 -3.14149 -3.14131 0.00021 -0.00036 3.14115 -0.00006 3.14142 -3.14150 -0.00002 0.00021 -3.14158 -3.14139 0.00001 -0.00007 3.14159 3.14129 -0.00023 0.00032 -3.14130 -3.14119 0.00037 3.14151 0.00002 0.00003 -3.14146 -3.14145 0.00008 0.00004 3.14156 3.14093 -0.00047 -0.00025 3.14153 -3.14123 0.00039 -0.00001 -3.14158 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00015 -0.00014 0.00009 0.00003 -0.00001 -0.00007 -0.00009 -0.00002 0.00002 0.00008 0.00007 0.00006 -0.00002 -0.00004 -0.00008 -0.00003 0.00002 0.00006 0.00000 -0.00001 0.00005 0.00004 0.00002 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00007 -0.00004 -0.00001 0.00001 -0.00005 -0.00004 0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00007 0.00008 -0.00001 0.00000 -0.00006 -0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00007 0.00004 0.00000 0.00001 -0.00009 0.00007 0.00000 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00014 -0.00016 -0.00001 0.00002 0.00002 -0.00002 0.00027 -0.00029 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00004 0.00011 -0.00002 0.00001 -0.00007 -0.00001 -0.00002 -0.00002 0.00003 -0.00008 0.00001 0.00000 0.00007 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00029 -0.00027 -0.00018 -0.00082 -0.00063 -0.00147 -0.00123 -0.00148 -0.00124 -0.00136 -0.00112 0.00015 0.00017 0.00018 0.00006 0.00008 0.00008 0.00006 0.00008 0.00009 0.00013 0.00013 0.00010 0.00005 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00263 -0.00221 -0.00264 -0.00222 -0.00246 -0.00204 0.00015 0.00018 0.00021 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00004 0.00007 0.00005 -0.00001 -0.00009 -0.00010 -0.00016 -0.00010 -0.00011 -0.00017 0.00021 0.00022 -0.00002 -0.00001 -0.00018 -0.00021 0.00005 0.00002 0.00038 0.00045 -0.00003 0.00005 -0.00031 -0.00035 0.00010 0.00006 -0.00002 0.00004 -0.00003 0.00003 -0.00005 0.00003 -0.00012 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00010 -0.00012 -0.00006 -0.00008 0.00013 0.00007 0.00004 -0.00003 -0.00010 -0.00010 -0.00001 -0.00001 0.00025 0.00018 0.00005 -0.00002 -0.00016 -0.00014 0.00002 0.00005 2.47592 2.70562 2.70563 2.89064 2.93461 2.93444 2.09519 2.89065 2.93450 2.93454 2.09519 2.68874 2.68506 2.68875 2.68505 2.08980 2.08976 2.08765 2.08766 2.08975 2.08977 2.08977 2.08975 2.08766 2.08766 2.08976 2.08980 2.65713 2.07360 2.65713 2.07360 2.65952 2.07155 2.65952 2.07155 2.68956 2.68431 2.68956 2.68431 2.06796 2.06796 2.06966 2.06966 1.99957 1.99959 1.94698 1.94744 1.87735 1.93313 1.87766 1.87764 1.94717 1.94725 1.87735 1.93312 1.87765 1.87767 2.10568 2.11551 2.06199 2.10567 2.11552 2.06199 1.93848 1.92746 1.94189 1.88118 1.88170 1.89108 1.94187 1.92740 1.93874 1.89096 1.88174 1.88107 1.93863 1.92742 1.94186 1.88115 1.88175 1.89097 1.94190 1.92744 1.93856 1.89107 1.88170 1.88111 2.12236 2.07473 2.08610 2.12236 2.07472 2.08611 2.10979 2.09102 2.08238 2.10979 2.09103 2.08237 2.18648 2.01348 2.08322 2.18648 2.01348 2.08322 2.08779 2.12383 2.07156 2.08779 2.12384 2.07156 2.10121 2.12082 2.06116 2.10121 2.12082 2.06115 -3.14143 0.00016 -3.14146 0.00080 -3.14099 -2.05424 1.08720 2.05642 -1.08533 0.00097 -3.14078 -1.09894 3.09813 0.99737 1.08158 -1.00452 -3.10528 3.12921 1.04311 -1.05765 -0.99541 -3.09597 1.10112 3.10751 1.00695 -1.07915 1.05986 -1.04069 -3.12679 -2.05345 1.08790 2.05723 -1.08461 0.00185 -3.13999 -1.10119 3.09586 0.99528 1.07922 -1.00692 -3.10750 3.12687 1.04073 -1.05985 -0.99752 -3.09827 1.09886 3.10531 1.00456 -1.08150 1.05767 -1.04308 -3.12914 3.14145 -0.00029 0.00000 3.14145 -3.14135 0.00044 0.00009 -3.14131 3.14142 -0.00009 0.00007 -3.14144 3.14157 -0.00014 -0.00026 3.14121 -0.00008 3.14147 -3.14153 0.00002 0.00016 -3.14155 -3.14152 -0.00004 -0.00011 3.14156 3.14129 -0.00023 0.00023 -3.14143 -3.14125 0.00029 -3.14155 0.00009 0.00007 -3.14148 -3.14155 -0.00002 0.00003 3.14155 3.14118 -0.00029 -0.00020 3.14151 -3.14139 0.00026 0.00001 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.010799 0.002358 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.285526e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 2 15 16 5 7 8 21 6 9 10 22 11 13 12 14 23 24 25 26 27 28 29 30 31 32 33 34 17 35 18 36 19 37 20 38 17 19 18 20 39 40 41 42 1.3102 1.4318 1.4318 1.5297 1.553 1.5528 1.1087 1.5297 1.5529 1.5529 1.1087 1.4228 1.4209 1.4228 1.4209 1.1059 1.1059 1.1047 1.1047 1.1058 1.1059 1.1059 1.1058 1.1047 1.1047 1.1059 1.1059 1.4061 1.0973 1.4061 1.0973 1.4074 1.0962 1.4074 1.0962 1.4233 1.4205 1.4233 1.4205 1.0943 1.0943 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 3 3 11 4 4 12 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 17 6 6 18 5 5 19 6 6 20 1 1 17 2 2 18 11 11 15 12 12 16 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 8 21 8 21 21 9 10 22 10 22 22 11 13 13 12 14 14 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 17 19 19 18 20 20 15 39 39 16 40 40 15 41 41 16 42 42 114.5683 114.5664 111.5456 111.5896 107.5646 110.7591 107.5805 107.5819 111.549 111.586 107.5639 110.7582 107.5809 107.5833 120.646 121.2104 118.1436 120.6464 121.2102 118.1435 111.0633 110.4352 111.2614 107.7863 107.8145 108.3513 111.262 110.4308 111.0839 108.3436 107.8158 107.7751 111.0692 110.4341 111.2601 107.7859 107.8171 108.3455 111.2641 110.4325 111.076 108.3499 107.8134 107.7755 121.6022 118.8714 119.5264 121.6016 118.8725 119.5259 120.8825 119.8063 119.3113 120.8831 119.8068 119.3102 125.2754 115.3641 119.3606 125.2745 115.3642 119.3613 119.6213 121.6881 118.6906 119.6215 121.6882 118.6903 120.3898 121.5157 118.0945 120.3891 121.5123 118.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 15 2 2 1 1 7 7 8 8 21 21 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 35 35 6 6 36 36 5 5 37 37 6 6 38 38 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 2 15 15 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 16 17 19 18 20 11 13 11 13 11 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 14 12 14 12 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 15 39 15 39 16 40 16 40 15 41 15 41 16 42 16 42 11 39 11 39 13 41 13 41 12 40 12 40 14 42 14 -179.9745 0.0246 -179.9818 0.0932 -179.9297 -117.6152 62.3621 117.909 -62.1137 0.1336 -179.889 -62.9735 177.5002 57.1353 61.9668 -57.5595 -177.9244 179.2872 59.761 -60.604 -57.0405 -177.3933 63.0841 178.044 57.6913 -61.8313 60.7244 -59.6283 -179.1509 -117.5035 62.4585 118.0219 -62.0161 0.2473 -179.7908 -63.1017 177.3695 57.0134 61.8358 -57.693 -178.049 179.1577 59.629 -60.7271 -57.1575 -177.5206 62.9603 177.9259 57.5628 -61.9563 60.6055 -59.7576 -179.2767 179.9796 -0.0293 0.0016 179.9927 -179.9756 0.0375 0.0023 -179.9846 179.9687 -0.0309 0.0056 -179.994 180.0163 0.0119 -0.0208 179.9748 -0.0036 179.9902 -179.9946 -0.0009 0.0118 -179.9992 -179.9887 0.0004 -0.0041 179.9997 179.9828 -0.0133 0.0186 -179.9833 -179.977 0.0211 -180.005 0.0011 0.0017 -179.9922 -179.9919 0.0044 0.0021 179.9984 179.9622 -0.0272 -0.0141 179.9965 -179.9794 0.0224 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.253000 0.000000 5.679359 6.220614 0.000000 6.257505 5.679365 11.863972 0.000000 4.188095 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14.833584 1.786878 0.000000 7.104883 6.395769 12.701229 2.208199 11.204501 2.795732 13.184369 13.604366 1.104738 3.525054 10.439079 3.571501 10.685382 3.458907 8.439259 5.081956 9.069669 4.656937 9.350085 4.566879 12.982196 2.519855 13.084243 14.270921 12.723618 13.459325 14.660296 13.526128 1.786336 1.792312 0.000000 7.112069 6.399209 12.705961 2.208195 11.209462 2.797557 13.609100 13.192730 3.525066 1.104740 10.441260 3.579830 10.693426 3.455727 8.445271 5.085849 9.071863 4.665041 9.359051 4.565858 12.984029 2.519097 13.531555 14.665035 13.462811 12.730554 14.278459 13.097916 3.852630 3.800115 4.384324 0.000000 8.397308 7.614693 14.087470 2.198469 12.575770 3.507221 14.904833 14.686136 2.786555 1.105856 11.759979 4.529208 12.072412 4.185019 9.765617 6.228096 10.363519 5.799339 10.715474 5.530082 14.340899 2.501616 14.833501 15.975735 14.662300 14.277289 15.771180 14.607110 3.160529 2.560800 3.799846 1.792368 0.000000 7.408987 6.449570 12.900105 2.206670 11.418072 2.840793 13.788579 13.544104 2.831805 1.105873 10.479019 4.122199 11.078443 2.918540 8.689289 5.161832 9.098583 5.122706 9.783534 4.204499 13.050832 3.096187 13.827394 14.832487 13.526254 13.094416 14.604558 13.576001 2.657896 3.163736 3.852956 1.786306 1.786776 0.000000 4.695741 4.884568 2.755344 10.635655 2.176285 9.117718 3.853244 3.856858 11.223514 11.222370 1.097303 8.661908 3.432233 8.299911 3.439379 6.303948 2.168390 7.331554 3.912042 6.892577 2.317473 11.135026 4.576465 4.561330 3.726233 3.732743 4.563296 4.580862 10.942603 12.323077 11.033764 11.033633 12.321915 10.939779 0.000000 4.884521 4.695751 10.635536 2.755375 9.117613 2.176296 11.223093 11.222523 3.851866 3.858294 8.661863 1.097302 8.299757 3.432237 6.303866 3.439379 7.331539 2.168387 6.892431 3.912053 11.134950 2.317505 10.940250 12.322566 11.034966 11.032264 12.322150 10.941766 4.576303 4.559113 3.723781 3.735268 4.565556 4.581085 9.492150 0.000000 4.576556 5.712888 2.781417 10.983793 2.183807 9.527400 3.035567 3.031789 11.799474 11.804202 3.437840 8.490325 1.096219 9.334807 3.441950 6.884374 3.926566 7.120950 2.166307 8.111163 3.837018 11.059281 2.455806 3.960587 3.543131 3.535956 3.958763 2.452167 11.928297 12.829123 11.431709 11.441373 12.834060 11.931508 4.344050 8.882653 0.000000 5.712864 4.576558 10.983878 2.781423 9.527477 2.183812 11.800099 11.803725 3.036975 3.030368 8.490445 3.437842 9.334826 1.096220 6.884382 3.441926 7.121053 3.926552 8.111150 2.166303 11.059410 3.837019 11.926974 12.830322 11.433987 11.439295 12.833044 11.932876 2.458565 3.962769 3.543493 3.535504 3.956604 2.449376 8.882838 4.344064 10.268739 0.000000 2.783315 2.506631 4.753614 8.138377 3.467904 6.630508 5.722900 5.726157 8.728080 8.726601 2.188872 6.289898 3.924525 5.778200 2.172242 3.869291 1.094317 5.037591 3.439124 4.370916 4.692982 8.686577 6.117495 6.654297 5.467197 5.472365 6.656309 6.122505 8.447872 9.823497 8.594196 8.593495 9.822002 8.444726 2.521814 7.201591 5.020643 6.378818 0.000000 2.506575 2.783308 8.138238 4.753631 6.630379 3.467904 8.727522 8.726875 5.721891 5.727187 6.289807 2.188877 5.778046 3.924512 3.869189 2.172240 5.037532 1.094319 4.370770 3.439113 8.686464 4.693000 8.445432 9.822810 8.595169 8.592327 9.822396 8.446824 6.118115 6.652662 5.464594 5.474980 6.657957 6.121916 7.201529 2.521812 6.378653 5.020631 5.132551 0.000000 2.570520 3.872025 4.758245 8.588202 3.460542 7.182142 5.199580 5.198486 9.456123 9.462085 3.909661 6.052878 2.188970 7.180991 2.163915 4.751548 3.436201 4.726181 1.095218 6.107560 5.588725 8.591562 4.740181 6.250066 5.334916 5.331250 6.249781 4.740750 9.687465 10.450915 9.099024 9.110790 10.457001 9.691937 5.006958 6.381330 2.516617 8.193374 4.325872 3.898666 0.000000 3.872087 2.570589 8.588401 4.758220 7.182335 3.460528 9.457131 9.461464 5.200594 5.197380 6.053097 3.909673 7.181142 2.188940 4.751664 2.163942 4.726382 3.436221 6.107674 1.095216 8.591788 5.588701 9.686612 10.452568 9.101728 9.108498 10.455767 9.693103 4.742891 6.251543 5.334706 5.331309 6.248226 4.737940 6.381597 5.006968 8.193516 2.516552 3.898911 4.325895 6.440845 0.000000 1.5951124 0.0897537 0.0882822 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= 226 226 226 226 226 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 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= 13530 NPrTT= 68382 LenC2= 10409 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.014542363929 -806.732360394041 0.282181969888 -806.766189509018 -0.033829114976 -807.328001664924 -0.561812155906 -807.400198993476 -0.072197328552 -807.428574920364 -0.028375926888 -807.433605469269 -0.005030548905 -807.434725655832 -0.001120186564 -807.434911842199 -0.000186186367 -807.434916162343 -0.000004320143 -807.434763731978 0.000152430365 -807.434769236577 -0.000005504599 -807.434767792349 0.000001444228 -807.434769695076 -0.000001902727 -807.434769734970 -0.000000039895 -807.434769737568 -0.000000002598 -807.434769737696 -0.000000000128 -807.434769737697 -0.000000000001 -807.434769738 18 8.045674809915e+02 -4.630553226268e+03 1.640888996055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. 1.65087130e-02 2.13613867e-02 2.67112614e-02 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 7 7 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 1 1 1 1 1 -0.004715793 0.000920084 -0.036352554 0.017167308 -0.000881684 0.038948903 -0.020544797 -0.002134949 0.002781038 0.020720222 -0.001924895 -0.002205960 -0.012810619 0.001262200 0.001919223 0.012883116 0.001149681 -0.001521017 0.000958083 0.002040025 0.002609420 0.000153333 0.002078486 -0.002646433 -0.000876918 0.002125935 -0.002550068 -0.000273501 0.001951793 0.002781422 0.004386033 0.004721695 -0.001081701 -0.004027807 0.005833586 0.001299911 0.006879580 -0.006600962 -0.001626867 -0.006351077 -0.007584864 0.001174800 -0.029112632 0.001077601 -0.005406498 0.007852114 0.000952619 0.003072535 0.003082451 0.013051208 -0.001793605 0.000740751 0.016020558 0.001890253 0.000309237 -0.013585680 -0.002173266 0.003500644 -0.016909077 0.000950709 -0.000273593 0.006990109 0.000225200 0.000154287 0.006952326 0.000135155 0.002040158 -0.006498092 -0.000717296 -0.006890620 0.000123192 0.000736899 0.003030499 0.001911018 0.005284934 0.001402554 0.002193701 -0.005844334 -0.006758512 0.000101247 0.001201999 0.002055248 -0.006451175 -0.000233924 -0.002048081 -0.006522011 0.000319321 0.006872280 0.000178411 -0.000488931 -0.002827170 0.002151894 -0.005276403 -0.001592656 0.001906486 0.005901758 0.006834145 0.000173232 -0.000940832 -0.002088973 -0.006523725 -0.000197022 -0.004666432 0.004291074 0.001117326 0.004850414 0.004280495 -0.000747175 -0.004277195 -0.004463675 0.000849038 0.004476531 -0.004373032 -0.000884871 0.005154596 0.003982900 -0.000665870 -0.005282186 0.004025192 0.000599688 0.005159221 -0.003993357 -0.000840723 -0.005244243 -0.003999572 0.000395818 0.038948903 0.007745517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.478945931274 -807.478970046346 -0.000024115072 -807.478970062043 -0.000000015697 -807.478970107989 -0.000000045946 -807.478970112446 -0.000000004457 -807.478970114983 -0.000000002537 -807.478970114987 -0.000000000004 -807.478970115060 -0.000000000074 -807.478970115055 0.000000000005 -807.478970115 9 8.032051654248e+02 -4.568775862375e+03 1.611062022413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.029882 -14.029762 -9.930461 -9.930457 -9.916937 -9.916936 -9.911718 -9.911717 -9.907328 -9.907325 -9.906528 -9.906527 -9.905470 -9.905468 -9.904716 -9.904714 -9.885851 -9.885850 -9.885840 -9.885839 -0.932138 -0.791814 -0.779057 -0.743662 -0.724093 -0.697165 -0.677639 -0.676772 -0.655020 -0.615392 -0.615391 -0.610906 -0.566406 -0.552010 -0.540766 -0.527970 -0.508088 -0.499959 -0.469419 -0.433006 -0.423315 -0.416983 -0.413150 -0.393647 -0.392823 -0.383076 -0.378788 -0.375335 -0.374735 -0.371940 -0.368604 -0.364295 -0.361799 -0.345185 -0.340720 -0.339725 -0.325548 -0.323107 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0.51246 0.24088 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 N N 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 H H H H H -0.113535 -0.113545 -0.238693 -0.238694 0.559620 0.559607 -0.689947 -0.690087 -0.689879 -0.690142 -0.438795 -0.438797 -0.384054 -0.384052 0.155387 0.155395 -0.293100 -0.293091 -0.370286 -0.370293 0.210996 0.210998 0.211478 0.213543 0.228891 0.228912 0.213575 0.211322 0.211441 0.213561 0.228893 0.228913 0.213556 0.211350 0.232862 0.232863 0.232597 0.232593 0.272665 0.272665 0.246653 0.246654 0.00000 -7.58703281e-05 7.40796800e-05 -2.93984724e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0002 -0.0001 0.0003 -87.9784 -125.8834 -111.3598 0.0165 -1.5345 -0.2812 20.4288 -17.4762 -2.9526 0.0165 -1.5345 -0.2812 -0.3555 43.9929 -3.8115 -0.1677 10.2601 -1.0070 -0.1844 12.9462 -1.3696 0.1032 -14213.7680 -492.4239 -651.2529 2.7356 -68.9126 2.1514 3.5509 45.7132 0.3082 -2780.3570 -2587.0472 -217.9281 -3.6581 -0.1565 -0.2716 0 -807.4789701 3.307E-9 4.732E-6 15.1883079,-12.9931262,-2.1951817,0.0122846,-1.1408886,-0.2090563 C01 [X(C18H22N2)] -0.0000759 0.0000741 -0.0000294 @ 0.000013120 0.000010085 -0.000000503 -0.000005566 -0.000010620 -0.000004297 -0.000007961 -0.000021691 -0.000001565 0.000005368 -0.000013122 -0.000002230 0.000008330 0.000001423 0.000001082 -0.000005721 0.000002265 0.000001762 0.000003462 0.000014865 0.000002448 0.000000076 0.000008753 0.000002216 -0.000002097 0.000011212 -0.000004558 -0.000000285 0.000004726 0.000000715 -0.000007315 0.000002352 0.000002437 0.000002757 0.000003920 -0.000000855 -0.000006482 -0.000001859 -0.000002762 0.000003543 -0.000003832 0.000003794 -0.000010065 -0.000005435 0.000005753 -0.000008209 0.000005023 -0.000008877 0.000003940 0.000003960 -0.000001825 -0.000002208 0.000000635 0.000001835 0.000009202 0.000001424 0.000005752 0.000009720 0.000000377 0.000000844 -0.000000044 -0.000004554 0.000000930 0.000000944 0.000001004 -0.000001057 -0.000002236 -0.000001604 -0.000000053 -0.000000079 -0.000001377 -0.000001504 -0.000000505 -0.000002010 -0.000002269 0.000000460 -0.000001146 0.000003626 0.000000592 -0.000000368 0.000003589 0.000001108 0.000000743 0.000003764 0.000001943 -0.000003522 -0.000003150 0.000000052 -0.000000435 -0.000002279 0.000000476 -0.000000006 -0.000003530 -0.000000664 0.000000470 0.000001886 -0.000000985 0.000000333 0.000000004 -0.000001084 -0.000001161 0.000000048 0.000002879 -0.000002138 0.000000626 -0.000000948 0.000002409 -0.000000908 -0.000000106 0.000000009 0.000001377 -0.000000148 -0.000002522 -0.000001561 -0.000000193 -0.000003431 0.000000229 0.000001130 0.000004305 0.000000615 -0.000002158 0.000004087 0.000000098 -0.000004043 -0.000003545 -0.000001643 244.2059999999999 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000097320 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10126.inp" -scrdir="/scratch/" chk=000097320-Freq.chk nprocshared=4 mem=3GB #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 000097320 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 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000047 0.000008 0.019267 0.005833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595196e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0297172099 244 568 244 72 72 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 0 244.2059999999999 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310210 0.000000 5.812540 6.536827 0.000000 6.536809 5.812565 12.301010 0.000000 4.283167 5.032938 1.529651 10.776605 0.000000 5.032913 4.283185 10.776603 1.529658 9.253929 0.000000 6.534201 7.341700 1.552968 12.999656 2.548786 11.492011 0.000000 6.535525 7.344064 1.552818 13.001092 2.549326 11.493525 2.555855 0.000000 7.341239 6.534371 12.999508 1.552918 11.491830 2.548802 13.598626 13.839197 0.000000 7.344478 6.535385 13.001272 1.552856 11.493735 2.549309 13.839515 13.603997 2.555833 0.000000 3.793589 4.201064 2.565747 10.012833 1.422827 8.483836 3.634004 3.636709 10.664342 10.664584 0.000000 4.201035 3.793609 10.012773 2.565759 8.483785 1.422827 10.664195 10.664589 3.633181 3.637545 7.897072 0.000000 3.718581 4.758943 2.571218 10.230478 1.420867 8.741584 3.158941 3.157595 11.016556 11.020305 2.439355 7.800492 0.000000 4.758921 3.718591 10.230534 2.571221 8.741636 1.420866 11.017053 11.019899 3.159810 3.156711 7.800589 2.439352 8.440023 0.000000 1.431754 2.307917 4.384876 7.933992 2.855255 6.417404 5.164072 5.165417 8.693982 8.696515 2.445611 5.631934 2.453779 6.009501 0.000000 2.307912 1.431777 7.934012 4.384877 6.417429 2.855249 8.694256 8.696278 5.164067 5.165404 5.631983 2.445616 6.009501 2.453760 3.610566 0.000000 2.535589 2.798606 3.867546 8.608314 2.469462 7.079746 4.818171 4.820775 9.270274 9.270526 1.406087 6.527475 2.830382 6.403871 1.423256 4.230329 0.000000 2.798573 2.535600 8.608247 3.867554 7.079687 2.469457 9.270088 9.270569 4.817495 4.821453 6.527455 1.406090 6.403781 2.830367 4.230273 1.423258 5.177453 0.000000 2.410411 3.578900 3.866529 8.858158 2.460140 7.384107 4.464585 4.464268 9.672174 9.676466 2.814746 6.404582 1.407356 7.169127 1.420476 4.718109 2.454772 5.013672 0.000000 3.578884 2.410417 8.858226 3.866544 7.384173 2.460152 9.672781 9.675983 4.465275 4.463584 6.404681 2.814757 7.169153 1.407363 4.718121 1.420457 5.013764 2.454766 5.959905 0.000000 6.253395 6.786880 1.108725 12.599089 2.143064 11.069491 2.163589 2.163475 13.243552 13.243598 2.594889 10.428637 3.453378 10.392330 4.831529 8.214809 3.999937 9.039437 4.603199 8.993330 0.000000 6.786854 6.253414 12.599041 1.108725 11.069450 2.143061 13.243646 13.243374 2.163550 2.163527 10.428657 2.594895 10.392233 3.453371 8.214766 4.831528 9.039474 3.999944 8.993231 4.603207 12.985241 0.000000 6.448042 7.405839 2.206608 12.898093 2.840049 11.415954 1.105873 2.831750 13.536620 13.789788 4.118710 10.478303 2.920761 11.074766 5.160165 8.686641 5.119231 9.097821 4.205321 9.779440 3.096134 13.050569 0.000000 7.613687 8.394899 2.198601 14.085994 3.506871 12.574210 1.105854 2.786624 14.681118 14.904913 4.526400 11.759631 4.186713 12.069472 6.227008 9.763624 5.796637 10.363129 5.530897 10.712176 2.501736 14.340949 1.786898 0.000000 6.397083 7.107053 2.208259 12.703091 2.796661 11.206390 1.104738 3.525041 13.186031 13.606287 3.573563 10.440591 3.459174 10.687578 5.083450 8.441202 4.659129 9.071101 4.567491 9.352394 2.519105 12.984124 1.786317 1.792382 0.000000 6.397917 7.109983 2.208136 12.704150 2.796659 11.207619 3.525110 1.104741 13.607249 13.191153 3.577765 10.439692 3.455541 10.691379 5.084417 8.443418 4.662867 9.070366 4.565305 9.356911 2.519791 12.982063 3.852907 3.799924 4.384329 0.000000 7.614746 8.396600 2.198408 14.087072 3.507164 12.575329 2.787562 1.105848 14.904318 14.685723 4.527906 11.759931 4.186212 12.071589 6.228014 9.765120 5.798248 10.363515 5.531001 10.714542 2.500676 14.340606 3.163706 2.560780 3.800014 1.792292 0.000000 6.451509 7.410370 2.206724 12.901798 2.841927 11.419727 2.830912 1.105857 13.790025 13.546092 4.122718 10.480875 2.920881 11.079887 5.163554 8.690887 5.123621 9.100470 4.206852 9.784878 3.096187 13.052463 2.658014 3.160636 3.852813 1.786320 1.786753 0.000000 7.407208 6.450030 12.899931 2.206630 11.417738 2.841188 13.538733 13.791340 1.105861 2.830731 10.480392 4.119254 11.076217 2.923094 8.688262 5.161882 9.099920 5.120162 9.780739 4.207691 13.052442 3.096130 13.566441 14.600230 13.087945 13.531587 14.834734 13.830700 0.000000 8.394141 7.613775 14.085613 2.198538 12.573786 3.506822 14.680683 14.904378 1.105849 2.787630 11.759724 4.525104 12.068533 4.187913 9.763083 6.226913 10.363269 5.795545 10.711098 5.531838 14.340784 2.500806 14.597522 15.766447 14.272157 14.663089 15.975032 14.833583 1.786878 0.000000 7.104884 6.395770 12.701229 2.208199 11.204501 2.795733 13.184370 13.604366 1.104739 3.525054 10.439079 3.571502 10.685382 3.458908 8.439259 5.081957 9.069669 4.656938 9.350085 4.566879 12.982196 2.519855 13.084243 14.270922 12.723618 13.459326 14.660296 13.526128 1.786336 1.792312 0.000000 7.112069 6.399209 12.705961 2.208195 11.209462 2.797557 13.609100 13.192731 3.525066 1.104739 10.441260 3.579830 10.693426 3.455727 8.445271 5.085849 9.071863 4.665041 9.359050 4.565858 12.984029 2.519096 13.531555 14.665035 13.462811 12.730555 14.278458 13.097915 3.852630 3.800115 4.384325 0.000000 8.397309 7.614694 14.087470 2.198470 12.575770 3.507221 14.904834 14.686136 2.786555 1.105856 11.759980 4.529208 12.072412 4.185020 9.765617 6.228096 10.363519 5.799340 10.715474 5.530082 14.340900 2.501616 14.833501 15.975736 14.662300 14.277290 15.771180 14.607110 3.160529 2.560800 3.799846 1.792369 0.000000 7.408986 6.449570 12.900105 2.206670 11.418073 2.840793 13.788579 13.544104 2.831804 1.105874 10.479019 4.122199 11.078443 2.918540 8.689289 5.161832 9.098583 5.122706 9.783534 4.204499 13.050832 3.096187 13.827393 14.832487 13.526253 13.094416 14.604557 13.576001 2.657895 3.163736 3.852956 1.786307 1.786777 0.000000 4.695741 4.884567 2.755344 10.635655 2.176286 9.117718 3.853245 3.856859 11.223514 11.222369 1.097303 8.661908 3.432234 8.299911 3.439379 6.303947 2.168390 7.331553 3.912043 6.892577 2.317474 11.135025 4.576466 4.561331 3.726234 3.732744 4.563296 4.580863 10.942603 12.323077 11.033764 11.033633 12.321915 10.939779 0.000000 4.884521 4.695751 10.635536 2.755375 9.117613 2.176296 11.223093 11.222523 3.851866 3.858294 8.661863 1.097302 8.299757 3.432237 6.303866 3.439380 7.331538 2.168387 6.892431 3.912053 11.134950 2.317505 10.940250 12.322566 11.034966 11.032265 12.322150 10.941766 4.576304 4.559113 3.723781 3.735269 4.565556 4.581085 9.492150 0.000000 4.576556 5.712887 2.781417 10.983792 2.183806 9.527400 3.035567 3.031790 11.799474 11.804201 3.437841 8.490324 1.096219 9.334806 3.441950 6.884373 3.926566 7.120949 2.166307 8.111163 3.837018 11.059280 2.455806 3.960587 3.543131 3.535957 3.958763 2.452167 11.928297 12.829123 11.431709 11.441373 12.834060 11.931508 4.344051 8.882652 0.000000 5.712864 4.576558 10.983878 2.781423 9.527477 2.183811 11.800099 11.803725 3.036975 3.030368 8.490445 3.437842 9.334826 1.096220 6.884381 3.441925 7.121052 3.926552 8.111149 2.166303 11.059410 3.837018 11.926974 12.830322 11.433986 11.439295 12.833043 11.932876 2.458566 3.962770 3.543494 3.535504 3.956605 2.449376 8.882837 4.344063 10.268738 0.000000 2.783315 2.506630 4.753614 8.138377 3.467905 6.630508 5.722900 5.726157 8.728080 8.726601 2.188872 6.289898 3.924525 5.778200 2.172241 3.869290 1.094318 5.037590 3.439124 4.370915 4.692983 8.686576 6.117495 6.654298 5.467197 5.472366 6.656308 6.122505 8.447872 9.823497 8.594196 8.593495 9.822003 8.444725 2.521814 7.201590 5.020643 6.378817 0.000000 2.506575 2.783308 8.138238 4.753630 6.630380 3.467904 8.727522 8.726875 5.721891 5.727186 6.289807 2.188877 5.778046 3.924511 3.869189 2.172240 5.037531 1.094319 4.370770 3.439112 8.686464 4.693000 8.445432 9.822810 8.595169 8.592328 9.822396 8.446823 6.118115 6.652662 5.464594 5.474980 6.657957 6.121915 7.201528 2.521812 6.378653 5.020630 5.132551 0.000000 2.570520 3.872026 4.758245 8.588202 3.460542 7.182143 5.199580 5.198486 9.456123 9.462085 3.909661 6.052877 2.188970 7.180991 2.163915 4.751549 3.436200 4.726181 1.095217 6.107560 5.588725 8.591563 4.740181 6.250066 5.334916 5.331250 6.249781 4.740750 9.687465 10.450915 9.099024 9.110790 10.457001 9.691937 5.006958 6.381330 2.516616 8.193374 4.325872 3.898666 0.000000 3.872087 2.570589 8.588401 4.758219 7.182336 3.460528 9.457132 9.461464 5.200593 5.197379 6.053098 3.909672 7.181143 2.188939 4.751664 2.163941 4.726382 3.436220 6.107674 1.095215 8.591789 5.588701 9.686612 10.452569 9.101728 9.108499 10.455767 9.693103 4.742890 6.251543 5.334706 5.331309 6.248226 4.737939 6.381597 5.006968 8.193516 2.516551 3.898911 4.325895 6.440845 0.000000 C18H22N2 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 0 244.2059999999999 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,17,19,18,20,3,4,5,6,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42N2N2CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s1;s2;s11s15;s12s16;s13s15;s14s16;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5951126 0.0897537 0.0882822 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= 13530 NPrTT= 68382 LenC2= 10409 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.103547090301 -807.137198655861 -0.033651565559 -807.349891408481 -0.212692752620 -806.483316725479 0.866574683002 -807.407638860821 -0.924322135341 -807.476614440300 -0.068975579479 -807.478632011425 -0.002017571125 -807.478822889344 -0.000190877919 -807.478879307667 -0.000056418323 -807.478961392907 -0.000082085240 -807.478964939704 -0.000003546797 -807.478961459835 0.000003479870 -807.478965827258 -0.000004367423 -807.478966027519 -0.000000200262 -807.478966029269 -0.000000001749 -807.478966029302 -0.000000000034 -807.478966029362 -0.000000000060 -807.478966029360 0.000000000002 -807.478966029 18 8.032051930637e+02 -4.568775974097e+03 1.611062097794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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. 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.67D+03 3.69D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.12D+02 3.78D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D+00 1.13D-01. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.38D-04 3.19D-03. 69 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.51D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.95D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.063 4.443 186.444 0.000 0.057 121.525 841.918 30.723 405.676 -0.004 0.224 180.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3424.200S 2017-06-28T13:08:10.000+02:00 -14.02988 -14.02976 -9.93046 -9.93046 -9.91694 -9.91693 -9.91172 -9.91172 -9.90733 -9.90732 -9.90653 -9.90653 -9.90547 -9.90547 -9.90471 -9.90471 -9.88585 -9.88585 -9.88584 -9.88584 -0.93214 -0.79181 -0.77906 -0.74366 -0.72409 -0.69716 -0.67764 -0.67677 -0.65502 -0.61539 -0.61539 -0.61091 -0.56641 -0.55201 -0.54077 -0.52797 -0.50809 -0.49996 -0.46942 -0.43300 -0.42331 -0.41698 -0.41315 -0.39365 -0.39282 -0.38308 -0.37879 -0.37533 -0.37473 -0.37194 -0.36860 -0.36430 -0.36180 -0.34518 -0.34072 -0.33973 -0.32555 -0.32311 -0.30859 -0.30790 -0.30022 -0.30010 -0.28931 -0.28929 -0.28661 -0.28364 -0.28276 -0.23734 -0.22853 -0.22824 -0.19645 -0.17194 -0.10901 -0.03828 -0.03789 -0.02414 0.00156 0.08478 0.08758 0.09885 0.10076 0.10174 0.10866 0.10952 0.10988 0.11057 0.11076 0.13069 0.13169 0.14300 0.14601 0.15317 0.15431 0.15955 0.16330 0.16875 0.17014 0.17044 0.17436 0.18639 0.18639 0.18851 0.19120 0.19253 0.19277 0.19798 0.21349 0.21425 0.21705 0.21707 0.22359 0.23260 0.24096 0.25306 0.26001 0.27418 0.27459 0.27578 0.28499 0.28596 0.28899 0.29366 0.31130 0.31645 0.31880 0.32056 0.32442 0.33044 0.33245 0.33273 0.33586 0.34723 0.35084 0.35573 0.36659 0.37120 0.37973 0.38894 0.39201 0.39621 0.39844 0.39898 0.40228 0.40769 0.41355 0.42379 0.42993 0.43307 0.43397 0.44228 0.44690 0.45047 0.45059 0.46468 0.46711 0.46868 0.47034 0.48189 0.48626 0.49614 0.52537 0.53447 0.55090 0.57769 0.58401 0.60133 0.61336 0.61426 0.62963 0.63005 0.63292 0.65542 0.65869 0.66539 0.69015 0.69666 0.70093 0.71379 0.75630 0.77739 0.80713 0.85114 0.88608 0.89391 0.92185 0.92187 0.94504 0.94959 0.94986 0.95111 0.96728 0.97298 1.00303 1.01087 1.02194 1.04778 1.05231 1.05850 1.06392 1.07583 1.08806 1.08822 1.10325 1.10610 1.10667 1.11483 1.12669 1.12688 1.15808 1.16616 1.20787 1.21523 1.22943 1.23088 1.24202 1.24819 1.34794 1.35413 1.35690 1.37266 1.48462 1.49692 1.50695 1.55916 22.30570 22.31140 22.52546 22.53243 22.57118 22.57927 22.59087 22.59431 22.62170 22.62185 22.64531 22.64827 22.68035 22.68177 22.72400 22.72463 22.78363 22.78425 31.49092 31.60278 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 N N 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 H H H H H -0.113543 -0.113553 -0.238682 -0.238682 0.559653 0.559647 -0.689953 -0.690107 -0.689899 -0.690151 -0.438801 -0.438805 -0.384069 -0.384068 0.155402 0.155410 -0.293114 -0.293104 -0.370286 -0.370294 0.210995 0.210996 0.211477 0.213543 0.228893 0.228912 0.213579 0.211327 0.211445 0.213564 0.228892 0.228914 0.213557 0.211350 0.232860 0.232862 0.232599 0.232594 0.272666 0.272667 0.246653 0.246654 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 N N C C C C C C C C C C C C C C C C C C -0.113543 -0.113553 -0.027687 -0.027686 0.559653 0.559647 -0.036040 -0.036289 -0.035998 -0.036330 -0.205941 -0.205943 -0.151470 -0.151474 0.155402 0.155410 -0.020448 -0.020438 -0.123633 -0.123640 0.00000 -7.08239972e-05 -3.13161318e-05 -7.39410829e-05 4.94063126e+02 4.44328063e+00 1.86443690e+02 -3.83739038e-04 5.65088189e-02 1.21525230e+02 -18.2360 -7.9008 -1.5993 -0.0009 0.0009 0.0014 7.8927 24.6702 36.9141 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 7.8908 24.6702 36.8358 43.1580 48.8943 67.8686 121.2464 147.5219 147.9233 155.9802 198.3663 214.6066 214.7871 247.2353 248.2432 254.6406 267.1756 287.7110 309.6760 332.8325 390.9466 405.3545 415.2880 430.7438 448.1130 471.5602 506.2876 538.7475 542.7137 577.6698 595.2318 628.3104 634.5862 698.1892 742.6558 747.5921 761.9447 823.7960 845.0280 845.0876 856.7651 864.2227 888.4958 888.5215 901.7667 918.0026 918.0250 954.8640 954.8749 972.5388 974.3444 990.4008 990.8972 1001.2304 1001.4319 1049.2995 1049.9504 1101.6443 1104.6486 1110.1880 1110.1978 1137.8537 1152.5916 1152.6261 1158.2243 1190.9956 1216.3298 1217.3910 1238.9942 1284.3358 1286.1531 1305.9130 1305.9291 1319.4076 1322.3115 1355.6994 1376.8512 1376.8607 1387.2142 1391.2473 1395.6243 1396.4974 1417.3590 1423.4933 1466.1062 1466.1116 1468.2099 1468.2168 1475.3282 1478.1604 1478.4574 1480.7703 1491.0870 1493.8520 1569.8628 1573.8507 1609.2340 1610.2775 2974.6259 2974.6380 2977.3026 2977.4527 2981.0117 2981.0502 3067.8876 3067.9029 3075.2454 3075.3822 3078.5675 3078.5841 3082.8102 3082.8185 3119.7148 3119.8762 3126.7374 3126.9063 3157.1821 3157.2848 3164.3640 3164.6168 2.8670 4.3084 3.2923 4.6160 3.2870 3.7398 4.0046 3.9230 4.9098 4.0918 2.4188 1.0531 1.0398 1.0918 5.0705 1.1745 4.2746 2.9662 3.1838 2.9137 4.1231 2.9447 3.1732 3.1805 4.8810 3.0102 5.2409 3.5776 2.4831 2.3365 3.2119 6.5919 7.0916 3.4434 4.3756 3.5214 3.6679 6.1710 1.3141 1.2652 1.4964 1.6429 2.5711 2.5616 7.3694 1.1772 1.1774 1.4685 1.4687 1.3644 1.3786 1.3621 1.3690 2.7195 2.7710 1.5744 1.5312 1.4165 1.4088 2.5741 2.5737 2.3029 1.7671 1.7604 1.2665 1.4950 1.8171 1.9556 3.5102 1.4880 1.5628 1.3220 1.3219 1.9171 1.8680 5.9728 1.1917 1.1917 3.0778 2.6745 1.2457 1.4638 3.1883 3.1419 1.0482 1.0482 1.0470 1.0470 1.7457 1.0670 1.0673 1.4239 1.2688 1.5710 6.6179 6.8489 6.4541 6.3938 1.0348 1.0348 1.0353 1.0354 1.0842 1.0841 1.1002 1.1002 1.0993 1.0993 1.1006 1.1006 1.0998 1.0998 1.0893 1.0892 1.0881 1.0881 1.0954 1.0954 1.0943 1.0943 0.0001 0.0015 0.0026 0.0051 0.0046 0.0101 0.0347 0.0503 0.0633 0.0587 0.0561 0.0286 0.0283 0.0393 0.1841 0.0449 0.1798 0.1447 0.1799 0.1902 0.3713 0.2851 0.3224 0.3477 0.5775 0.3944 0.7915 0.6118 0.4309 0.4594 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