Gaussian 09 GINC-KIMIK2068 CBGUSER 000018869 EM64L-G09RevD.01 25-Apr-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 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23753.inp" -scrdir="/scratch/" chk=000018869.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 000018869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 8 3 4 15 8 22 5 6 14 16 17 18 19 20 21 8 9 10 11 23 12 24 13 25 13 26 27 1.2286 1.3903 1.4469 1.0195 1.3838 1.0147 1.523 1.5233 1.0979 1.0961 1.0963 1.0952 1.0957 1.0955 1.0961 1.4862 1.3792 1.3792 1.3947 1.086 1.3948 1.0849 1.3948 1.0861 1.395 1.0862 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 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 3 3 4 2 2 8 2 2 2 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 8 8 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 15 15 8 22 22 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 3 7 7 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.5994 106.6886 110.0486 118.9295 117.0782 123.9123 109.2442 109.5078 110.2432 111.3663 108.8364 107.6273 110.2814 111.7164 112.3993 107.3002 106.6797 108.2054 111.1357 110.6723 111.5836 107.5576 107.9748 107.7497 118.8478 118.8528 122.2994 125.1932 119.1891 115.6118 118.8573 122.0501 119.0917 118.8426 123.45 117.6735 119.9982 120.0226 119.9793 120.0035 120.0356 119.9591 119.9991 120.0061 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 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 4 4 15 15 3 3 3 15 15 15 2 2 22 22 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 22 8 22 5 6 14 5 6 14 1 7 1 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 120.7212 -56.1555 -119.6078 63.5155 -62.7556 175.0313 56.7976 179.6158 57.4027 -60.8309 -0.0145 -179.118 176.6344 -2.4691 -174.8046 -55.5669 66.2961 -53.715 65.5227 -172.6143 64.7768 -175.9855 -54.1225 -60.0058 -179.4477 60.5738 179.0589 59.6169 -60.3616 59.8442 -59.5977 -179.5762 -26.139 153.0218 153.8322 -27.007 179.9873 -0.3591 0.0171 179.6708 -179.986 -2.1553 -0.0158 177.8149 -0.013 179.9388 -179.677 0.2747 0.0103 179.5248 -177.946 1.5685 0.0081 -179.9003 -179.9437 0.1479 -0.0067 179.9017 -179.5216 0.3868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5233 LenP2D= 17760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.48D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00455 0.00702 0.00874 0.01047 0.01453 0.01877 0.01970 0.02156 0.02157 0.02158 0.02162 0.02200 0.02252 0.02260 0.02292 0.02428 0.04469 0.04803 0.04847 0.05571 0.05633 0.05681 0.05721 0.05994 0.13068 0.14560 0.15804 0.15944 0.15983 0.15999 0.15999 0.16000 0.16007 0.16023 0.16110 0.16166 0.16222 0.16700 0.17872 0.21827 0.21995 0.22071 0.23338 0.23987 0.25023 0.25568 0.30000 0.30170 0.31261 0.34049 0.34095 0.34125 0.34135 0.34198 0.34284 0.34527 0.35246 0.35262 0.35266 0.35300 0.35316 0.36415 0.39220 0.42465 0.43093 0.43755 0.44902 0.45715 0.46527 0.46740 0.48679 0.49277 0.51700 0.89952 RFO step: Lambda=-1.35526145D-07. 1 2 3 0.00187235 0.00000188 0.00000000 0.00000158 0.00000116 0.00000116 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 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 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 2.38500 2.66098 2.81275 1.94374 2.65111 1.94636 2.91109 2.91273 2.11931 2.08899 2.08509 2.08703 2.09287 2.08572 2.08717 2.85970 2.68026 2.68398 2.66511 2.06929 2.67047 2.07224 2.67507 2.07030 2.67171 2.07051 2.07066 2.02307 1.94926 1.99208 2.12546 2.07926 2.05929 1.92215 1.87497 1.93117 1.95377 1.89095 1.89097 1.92641 1.91688 1.94087 1.91053 1.88773 1.88050 1.95077 1.92446 1.91930 1.88094 1.89247 1.89450 2.04928 2.15246 2.08094 2.16364 2.13146 1.98804 2.10178 2.06290 2.11844 2.09941 2.10382 2.07893 2.09672 2.09238 2.09408 2.09672 2.09162 2.09476 2.09050 2.09686 2.09575 1.95121 -0.97695 -2.01004 1.34498 -1.15555 2.99563 0.93461 2.82547 0.69347 -1.36755 -0.00776 -3.13892 2.92275 -0.20842 3.12886 -1.04624 1.03367 -1.06962 1.03846 3.11837 1.01447 3.12256 -1.08072 -1.05679 3.13458 1.04609 3.11417 1.02235 -1.06614 1.03008 -1.06173 3.13296 -0.45183 2.67955 2.65530 -0.49651 3.13365 0.00400 0.02505 -3.10459 -3.12636 -0.03401 -0.01983 3.07252 -0.01094 3.13550 3.11832 -0.01842 0.00050 3.12874 -3.09254 0.03570 -0.00863 -3.13664 3.12811 0.00009 0.01382 -3.14135 -3.11440 0.01362 0.00008 -0.00001 0.00005 0.00000 -0.00015 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00010 0.00028 -0.00006 0.00003 -0.00021 -0.00007 0.00007 0.00016 0.00005 -0.00004 0.00005 -0.00003 -0.00003 0.00000 0.00005 0.00003 0.00006 0.00006 -0.00002 0.00004 -0.00015 0.00010 -0.00007 0.00000 0.00004 0.00000 0.00000 -0.00026 0.00022 0.00050 0.00020 0.00015 0.00016 -0.00014 -0.00023 -0.00001 0.00010 0.00018 0.00009 -0.00008 -0.00005 -0.00020 0.00003 0.00031 0.00000 0.00001 -0.00003 -0.00020 0.00009 0.00007 0.00008 -0.00016 0.00034 -0.00018 0.00016 -0.00004 -0.00012 0.00013 -0.00021 0.00008 0.00006 -0.00012 0.00005 -0.00003 -0.00010 0.00013 0.00007 -0.00012 0.00005 -0.00006 0.00006 0.00000 0.00271 -0.00007 0.00345 0.00067 -0.00032 -0.00022 -0.00020 -0.00094 -0.00084 -0.00082 -0.00086 -0.00060 0.00188 0.00215 -0.00068 -0.00073 -0.00089 -0.00099 -0.00104 -0.00120 -0.00070 -0.00075 -0.00090 -0.00058 -0.00067 -0.00062 -0.00032 -0.00041 -0.00036 -0.00067 -0.00076 -0.00071 -0.00038 -0.00064 -0.00045 -0.00070 0.00009 0.00021 0.00014 0.00026 -0.00002 0.00002 -0.00008 -0.00004 -0.00009 -0.00009 -0.00021 -0.00022 -0.00003 -0.00001 -0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00009 0.00005 0.00007 0.00003 0.00003 -0.00023 0.00012 -0.00003 -0.00026 -0.00002 -0.00010 -0.00003 -0.00014 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00006 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00006 -0.00003 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00011 -0.00012 -0.00001 -0.00002 -0.00013 0.00031 -0.00010 0.00013 0.00011 -0.00002 -0.00008 -0.00004 0.00015 -0.00017 -0.00004 0.00000 -0.00001 0.00006 -0.00010 0.00005 -0.00002 0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00005 -0.00001 -0.00007 0.00008 -0.00007 -0.00004 0.00011 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00003 -0.00006 0.00138 0.00044 0.00114 0.00020 -0.00026 -0.00026 -0.00035 0.00003 0.00003 -0.00006 -0.00013 -0.00012 0.00074 0.00075 -0.00018 -0.00019 -0.00024 -0.00010 -0.00010 -0.00016 -0.00021 -0.00022 -0.00027 -0.00010 -0.00010 -0.00011 -0.00005 -0.00005 -0.00007 0.00008 0.00008 0.00007 0.00011 0.00011 -0.00002 -0.00003 -0.00004 -0.00008 0.00009 0.00006 0.00006 -0.00004 -0.00008 -0.00018 -0.00006 -0.00005 -0.00003 -0.00001 0.00004 -0.00010 0.00014 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00013 0.00012 0.00013 0.00006 0.00005 -0.00001 -0.00046 -0.00008 -0.00003 0.00013 -0.00009 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00012 0.00005 -0.00005 0.00003 -0.00009 0.00007 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00036 0.00011 0.00050 0.00018 0.00002 0.00047 -0.00024 -0.00010 0.00010 0.00009 0.00010 0.00005 0.00007 -0.00022 -0.00024 0.00003 0.00030 0.00006 -0.00009 0.00002 -0.00023 0.00011 0.00013 0.00007 -0.00018 0.00031 -0.00013 0.00015 -0.00010 -0.00004 0.00007 -0.00026 0.00019 0.00006 -0.00007 0.00001 0.00000 -0.00012 0.00011 0.00003 -0.00005 0.00002 -0.00004 0.00009 -0.00006 0.00409 0.00037 0.00459 0.00087 -0.00058 -0.00049 -0.00055 -0.00091 -0.00081 -0.00087 -0.00099 -0.00073 0.00263 0.00290 -0.00086 -0.00092 -0.00113 -0.00109 -0.00115 -0.00136 -0.00091 -0.00096 -0.00118 -0.00068 -0.00077 -0.00073 -0.00038 -0.00047 -0.00043 -0.00058 -0.00068 -0.00064 -0.00027 -0.00053 -0.00047 -0.00073 0.00005 0.00013 0.00023 0.00032 0.00005 -0.00002 -0.00016 -0.00022 -0.00015 -0.00014 -0.00024 -0.00023 0.00001 -0.00011 0.00007 -0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00008 0.00003 0.00020 0.00015 2.38513 2.66103 2.81281 1.94374 2.65065 1.94627 2.91106 2.91287 2.11922 2.08896 2.08512 2.08702 2.09284 2.08572 2.08716 2.85969 2.68038 2.68403 2.66506 2.06933 2.67038 2.07231 2.67506 2.07030 2.67173 2.07053 2.07065 2.02271 1.94938 1.99258 2.12563 2.07927 2.05976 1.92191 1.87487 1.93127 1.95386 1.89105 1.89103 1.92648 1.91667 1.94064 1.91056 1.88804 1.88056 1.95068 1.92448 1.91907 1.88105 1.89260 1.89457 2.04910 2.15277 2.08081 2.16378 2.13136 1.98799 2.10185 2.06264 2.11863 2.09947 2.10374 2.07894 2.09672 2.09226 2.09419 2.09676 2.09157 2.09478 2.09046 2.09695 2.09569 1.95530 -0.97658 -2.00546 1.34585 -1.15613 2.99514 0.93406 2.82457 0.69266 -1.36842 -0.00875 -3.13965 2.92538 -0.20552 3.12799 -1.04716 1.03253 -1.07071 1.03731 3.11701 1.01357 3.12159 -1.08189 -1.05747 3.13381 1.04535 3.11379 1.02188 -1.06657 1.02950 -1.06241 3.13232 -0.45210 2.67902 2.65482 -0.49724 3.13370 0.00413 0.02529 -3.10427 -3.12632 -0.03403 -0.01999 3.07229 -0.01109 3.13536 3.11808 -0.01865 0.00051 3.12863 -3.09247 0.03565 -0.00864 -3.13660 3.12809 0.00013 0.01390 -3.14132 -3.11420 0.01377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000022 0.007279 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.833497e-07 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 8 3 4 15 8 22 5 6 14 16 17 18 19 20 21 8 9 10 11 23 12 24 13 25 13 26 27 1.2621 1.4081 1.4884 1.0286 1.4029 1.03 1.5405 1.5414 1.1215 1.1054 1.1034 1.1044 1.1075 1.1037 1.1045 1.5133 1.4183 1.4203 1.4103 1.095 1.4132 1.0966 1.4156 1.0956 1.4138 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 2 2 8 2 2 2 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 8 8 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 15 15 8 22 22 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 3 7 7 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 115.9134 111.6846 114.1379 121.7798 119.1327 117.9887 110.1309 107.428 110.648 111.9428 108.3434 108.3449 110.3753 109.8293 111.2038 109.4651 108.1591 107.7444 111.7709 110.2633 109.9678 107.77 108.4308 108.5466 117.415 123.3268 119.2293 123.9673 122.1238 113.9061 120.4234 118.1954 121.3776 120.2872 120.5398 119.1138 120.1332 119.8845 119.9817 120.1334 119.8412 120.021 119.7768 120.141 120.0775 -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 = 0.0001|-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 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 4 4 15 15 3 3 3 15 15 15 2 2 22 22 2 2 2 6 6 6 14 14 14 2 2 2 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 22 8 22 5 6 14 5 6 14 1 7 1 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 111.796 -55.9753 -115.1671 77.0616 -66.2081 171.6367 53.5493 161.8878 39.7326 -78.3548 -0.4444 -179.8468 167.4611 -11.9413 179.2704 -59.9452 59.2249 -61.285 59.4994 178.6695 58.125 178.9094 -61.9205 -60.5496 179.5983 59.9363 178.4286 58.5765 -61.0855 59.0195 -60.8326 179.5053 -25.888 153.5268 152.1372 -28.4479 179.5448 0.2292 1.4355 -177.88 -179.1273 -1.9489 -1.136 176.0424 -0.6269 179.651 178.6665 -1.0556 0.0288 179.2636 -177.1896 2.0452 -0.4945 -179.7164 179.2273 0.0054 0.7917 -179.9859 -178.4418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772566 0.000000 2.320311 1.390331 0.000000 3.812721 1.446916 2.332839 0.000000 3.679369 2.421918 2.827016 1.522992 0.000000 4.835852 2.426090 3.668155 1.523265 2.516003 0.000000 2.345001 3.717635 2.429266 4.585941 4.468744 5.982722 0.000000 1.228594 2.389370 1.383755 3.402300 3.426832 4.674011 1.486152 0.000000 2.801789 4.814908 3.641972 5.593250 5.164132 6.965570 1.379162 2.467504 0.000000 3.535909 4.184027 2.809272 5.002990 5.140447 6.429763 1.379187 2.467589 2.415992 0.000000 4.179522 6.055734 4.783411 6.784886 6.345486 8.214903 2.388339 3.746500 1.394747 2.789826 0.000000 4.703289 5.567310 4.184386 6.307186 6.326255 7.765827 2.388260 3.746534 2.789574 1.394841 2.415975 0.000000 4.960241 6.370122 5.000411 7.091107 6.851482 8.566234 2.757721 4.243873 2.415776 2.416083 1.394777 1.394963 0.000000 4.514907 2.097237 2.578831 1.097945 2.145870 2.130433 4.779533 3.838791 5.883992 4.910491 6.935960 6.131845 7.042569 0.000000 3.442989 1.019474 1.945872 2.035747 3.319838 2.609707 4.249177 3.020435 5.456827 4.485119 6.635956 5.863068 6.807054 2.398537 0.000000 4.748474 3.374039 3.843026 2.162905 1.096075 2.717422 5.448388 4.497859 6.083317 6.051194 7.194195 7.167087 7.677099 2.514402 4.164429 0.000000 3.295385 2.667706 3.178568 2.181060 1.096317 2.832095 4.587767 3.423680 5.101488 5.496108 6.375997 6.695950 7.075272 3.072692 3.615524 1.765780 0.000000 3.485725 2.760847 2.594665 2.188651 1.095208 3.480397 3.756527 3.019194 4.377270 4.395738 5.452119 5.466973 5.923689 2.477504 3.691746 1.757828 1.775288 0.000000 5.316561 2.697832 3.964117 2.173599 3.474412 1.095701 6.376779 5.084224 7.480878 6.664410 8.703055 8.012166 8.936449 2.476131 2.443344 3.733043 3.832188 4.330791 0.000000 5.711684 3.381371 4.486664 2.167642 2.768980 1.095503 6.735712 5.508864 7.669812 7.152150 8.877025 8.433842 9.217100 2.467532 3.617312 2.515533 3.202538 3.746631 1.767735 0.000000 4.653239 2.709133 4.024682 2.179468 2.788855 1.096075 6.188658 4.775495 7.047158 6.826198 8.371358 8.186267 8.874519 3.060973 2.982623 3.061816 2.663141 3.826874 1.772900 1.770206 0.000000 3.235728 2.060823 1.014692 2.619803 3.196841 4.014910 2.640103 2.123940 3.935890 2.536711 4.865727 3.823473 4.820763 2.419941 2.363035 4.062542 3.810005 2.807265 4.214979 4.703922 4.591806 0.000000 2.567934 4.950527 3.991862 5.687090 5.078804 6.952970 2.161263 2.699566 1.085989 3.406096 2.144199 3.875456 3.393708 6.150143 5.690348 5.978501 4.798682 4.390200 7.563267 7.645366 6.879477 4.488582 0.000000 3.878804 3.823655 2.553872 4.642544 5.079976 5.998122 2.174573 2.723680 3.413803 1.084920 3.873717 2.127975 3.382751 4.408484 3.915679 5.966106 5.562653 4.468573 6.081194 6.730371 6.504709 2.036645 4.325415 0.000000 4.859499 6.953034 5.738199 7.643378 7.061279 9.048333 3.375632 4.619713 2.154258 3.875934 1.086108 3.400096 2.153826 7.852173 7.586841 7.864917 6.994966 6.163019 9.599512 9.683688 9.134176 5.881864 2.466207 4.959740 0.000000 5.646541 6.185748 4.835926 6.880267 7.034260 8.315660 3.375714 4.620021 3.875705 2.154518 3.399960 1.086152 2.153815 6.558672 6.354977 7.825297 7.510799 6.190700 8.464294 8.954840 8.832675 4.302355 4.961583 2.442599 4.296625 0.000000 6.025124 7.435948 6.058382 8.123151 7.858079 9.610654 3.843843 5.329994 3.400079 3.400280 2.154122 2.154168 1.086122 8.019758 7.851672 8.639760 8.103569 6.894644 9.973784 10.233726 9.943372 5.815918 4.288252 4.273355 2.480654 2.480350 0.000000 2.1038439 0.3671485 0.3491401 -9.91181 -9.91068 -9.90934 -9.90883 -9.90686 -9.90401 -9.88516 -9.87441 -0.96554 -0.91737 -0.79916 -0.77223 -0.70517 -0.68861 -0.67671 -0.62360 -0.57764 -0.55734 -0.54310 -0.53096 -0.50512 -0.47240 -0.45353 -0.43079 -0.41395 -0.40476 -0.39419 -0.38460 -0.36655 -0.35190 -0.34664 -0.33809 -0.32872 -0.32374 -0.31456 -0.30961 -0.30726 -0.30118 -0.23776 -0.23478 -0.22025 -0.19915 -0.19063 -0.05967 -0.04235 0.02163 0.04941 0.06962 0.10192 0.10839 0.11370 0.11565 0.12194 0.12885 0.13642 0.14322 0.15266 0.15898 0.16436 0.17766 0.18050 0.18956 0.20014 0.20760 0.21281 0.21508 0.21982 0.22356 0.26268 0.26574 0.27463 0.27902 0.28393 0.29356 0.30396 0.31392 0.32471 0.33189 0.33447 0.35102 0.35234 0.36139 0.37007 0.37954 0.38810 0.39650 0.40053 0.41367 0.41633 0.42433 0.43125 0.45269 0.45902 0.47206 0.47625 0.49007 0.49994 0.53854 0.54916 0.57094 0.60400 0.60859 0.62600 0.65583 0.65983 0.67390 0.69867 0.72388 0.73641 0.77488 0.79926 0.81805 0.87005 0.88209 0.89215 0.91494 0.93463 0.95210 0.95366 0.97518 0.99547 1.01736 1.02829 1.04478 1.06227 1.08222 1.09393 1.11619 1.14147 1.14534 1.16690 1.17811 1.25320 1.27706 1.28978 1.32700 1.39762 1.49306 1.53700 1.73721 22.28172 22.50864 22.51489 22.55703 22.58876 22.64119 22.65461 22.67257 22.68892 22.80266 31.45638 31.52268 41.58524 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 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 -18.72035 -14.04099 -14.01938 -9.98876 -9.93140 -9.91181 -9.91068 -9.90934 -9.90883 -9.90686 -9.90401 -9.88516 -9.87441 -0.96554 -0.91737 -0.79916 -0.77223 -0.70517 -0.68861 -0.67671 -0.62360 -0.57764 -0.55734 -0.54310 -0.53096 -0.50512 -0.47240 -0.45353 -0.43079 -0.41395 -0.40476 -0.39419 -0.38460 -0.36655 -0.35190 -0.34664 -0.33809 -0.32872 -0.32374 -0.31456 -0.30961 -0.30726 -0.30118 -0.23776 -0.23478 -0.22025 -0.19915 -0.19063 -0.05967 -0.04235 0.02163 0.04941 0.06962 0.10192 0.10839 0.11370 0.11565 0.12194 0.12885 0.13642 0.14322 0.15266 0.15898 0.16436 0.17766 0.18050 0.18956 0.20014 0.20760 0.21281 0.21508 0.21982 0.22356 0.26268 0.26574 0.27463 0.27902 0.28393 0.29356 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0.47676 2.88296 -1.14752 -1.84985 0.19075 -0.36286 -0.25926 0.79700 -0.10068 0.13287 -0.82363 0.45340 -0.09913 -0.13428 0.20835 -0.02511 -0.74598 0.17383 0.63800 0.15223 0.23496 -0.82952 0.20239 0.01225 -0.15246 0.00352 -0.29511 -0.55846 0.10640 2.03631 -2.23802 -0.85480 -0.37116 2.15374 1.81421 1.08792 0.45506 0.24435 -2.27569 -0.28199 -0.04822 -0.06940 0.10045 0.02986 0.00142 -0.10417 0.00344 -0.00014 0.05441 -0.00549 -0.02194 -0.00862 -0.01333 -0.00021 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85922 0.97254 0.84007 1.31701 1.06055 1.02600 0.42727 0.22870 0.35591 1.15945 0.83074 0.85326 0.78407 0.81869 1.23430 0.96881 0.03653 0.38134 0.12013 1.15912 0.83116 0.82460 0.70331 0.91101 1.00529 1.19940 0.11738 0.22978 0.45771 1.17434 0.81414 0.73956 0.50837 0.86307 0.91744 0.82910 0.02974 0.15728 0.03438 1.17421 0.81430 0.72793 0.66509 0.92518 0.91076 0.89216 0.20753 0.19357 0.17360 1.17421 0.81429 0.72685 0.68319 0.87205 0.93455 0.92180 0.13737 0.23053 0.21496 1.17429 0.81385 0.76041 0.40134 0.91078 0.93414 0.80419 -0.04531 -0.22844 0.17162 1.17445 0.81397 0.79348 0.19839 0.91012 0.85503 0.76258 0.08111 0.06418 0.15776 1.17434 0.81399 0.75489 0.54360 0.91443 0.95442 0.76900 0.06308 0.19322 0.19571 1.17431 0.81400 0.75132 0.53071 0.92627 0.92955 0.79393 0.12330 0.09832 0.24220 1.17438 0.81411 0.75740 0.50711 0.92172 0.92796 0.77538 0.05633 0.05768 0.23383 1.17438 0.81410 0.75591 0.50695 0.91336 0.93737 0.77489 0.00746 0.15168 0.21220 1.17439 0.81413 0.75843 0.50427 0.93212 0.91704 0.77326 0.15926 -0.01179 0.21473 0.52563 0.29469 0.51388 0.22599 0.51405 0.27743 0.50915 0.24104 0.51502 0.26105 0.51577 0.28054 0.51292 0.27095 0.51031 0.24682 0.50083 0.20857 0.51436 0.20728 0.52275 0.25079 0.52018 0.24291 0.52094 0.24634 0.52009 0.24379 0.0436 4.6212 -1.5730 4.8818 -64.8389 -75.8909 -80.6260 5.9296 1.1059 6.7825 8.9463 -2.1056 -6.8407 5.9296 1.1059 6.7825 -42.8037 7.8253 12.8864 -22.4427 8.6558 -10.8531 -1.0555 2.1408 -1.3974 2.7066 -3367.6978 -473.3139 -321.3413 3.8682 63.8967 -6.1294 12.0607 12.1398 -6.9512 -644.2111 -664.2249 -143.6617 21.2990 10.9529 13.5119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853633 0.000000 2.353623 1.408127 0.000000 3.845367 1.488445 2.455642 0.000000 3.644033 2.483315 3.025895 1.540485 0.000000 4.899802 2.442439 3.746188 1.541353 2.554099 0.000000 2.431888 3.776780 2.445167 4.710957 4.702375 6.098289 0.000000 1.262087 2.455965 1.402908 3.496566 3.554693 4.768648 1.513287 0.000000 2.890913 4.913118 3.687884 5.721363 5.376024 7.120803 1.418334 2.505634 0.000000 3.685548 4.316451 2.927211 5.257883 5.540387 6.630417 1.420302 2.582447 2.448730 0.000000 4.286442 6.176916 4.864169 6.955988 6.625737 8.401663 2.454896 3.815166 1.410317 2.826304 0.000000 4.858941 5.717070 4.319333 6.584459 6.764280 7.994395 2.457388 3.867966 2.825744 1.413152 2.447571 0.000000 5.103565 6.517107 5.120713 7.330247 7.235787 8.788681 2.839215 4.351095 2.448947 2.449864 1.415587 1.413810 0.000000 4.551936 2.156496 2.715232 1.121492 2.172155 2.172931 4.878628 3.926928 5.958900 5.171585 7.057276 6.411521 7.254553 0.000000 3.515402 1.028584 2.027597 2.127347 3.391716 2.557517 4.347504 3.113066 5.584864 4.674160 6.798674 6.075637 7.009783 2.625952 0.000000 4.715891 3.444590 4.022358 2.186530 1.105446 2.819745 5.654043 4.608955 6.263601 6.429619 7.443798 7.589033 8.038210 2.496540 4.260063 0.000000 3.337750 2.732762 3.399326 2.178008 1.103382 2.796220 4.927159 3.634911 5.466580 5.948748 6.799856 7.196929 7.565409 3.092333 3.595078 1.803434 0.000000 3.269662 2.748455 2.735799 2.196250 1.104410 3.518144 3.923740 3.022928 4.478488 4.797897 5.658402 5.919067 6.286963 2.533540 3.754919 1.789613 1.783243 0.000000 5.427085 2.718144 4.005763 2.206489 3.525237 1.107497 6.445402 5.172513 7.601282 6.784819 8.838586 8.151010 9.083265 2.525332 2.408764 3.828703 3.821687 4.377271 0.000000 5.752289 3.412277 4.605243 2.184569 2.795962 1.103718 6.887955 5.617639 7.844859 7.421343 9.098249 8.740345 9.499931 2.512712 3.616108 2.609505 3.136749 3.817446 1.786300 0.000000 4.685897 2.684650 4.053069 2.181366 2.811740 1.104482 6.282401 4.835490 7.205661 6.978547 8.556328 8.369452 9.073972 3.095235 2.791784 3.193760 2.601300 3.816200 1.794405 1.792641 0.000000 3.239887 2.110875 1.029968 2.794199 3.446193 4.150800 2.554733 2.094089 3.865134 2.586618 4.833572 3.892080 4.846622 2.620956 2.565189 4.285179 4.064943 3.034992 4.303104 4.895007 4.677110 0.000000 2.565266 4.989426 3.971314 5.721194 5.154062 7.044067 2.162954 2.659515 1.095022 3.430941 2.190036 3.920310 3.450138 6.122828 5.742234 6.028838 5.054881 4.301748 7.641826 7.736106 6.992115 4.361736 0.000000 4.011027 3.944181 2.676622 4.925708 5.505658 6.190591 2.191477 2.827345 3.447585 1.096581 3.921854 2.169661 3.436520 4.744643 4.102419 6.383045 5.989376 4.924017 6.182574 7.010066 6.620693 2.169141 4.340405 0.000000 4.950867 7.072227 5.814367 7.793305 7.303090 9.231168 3.445864 4.679959 2.174607 3.921844 1.095554 3.440699 2.180394 7.941329 7.743247 8.074162 7.399329 6.310663 9.739614 9.891060 9.327750 5.842269 2.526437 5.017243 0.000000 5.812722 6.348677 4.992547 7.199866 7.528834 8.566484 3.448511 4.755466 3.921256 2.176785 3.441261 1.095668 2.179312 6.904603 6.588834 8.315565 8.040926 6.726238 8.609986 9.303131 9.022217 4.422932 5.015649 2.492136 4.347180 0.000000 6.174749 7.594157 6.192414 8.379448 8.266671 9.849320 3.934960 5.446686 3.441860 3.442703 2.182264 2.179983 1.095745 8.250119 8.069648 9.028811 8.617670 7.290219 10.130472 10.539372 10.158361 5.860734 4.359137 4.339040 2.513268 2.511182 0.000000 2.0692733 0.3468053 0.3269108 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5196 LenP2D= 17519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.080304524505 -572.969054168384 0.111250356120 -573.269657164681 -0.300602996296 -573.324801500554 -0.055144335873 -573.391523221854 -0.066721721301 -573.395204706543 -0.003681484689 -573.395740668209 -0.000535961667 -573.395775726210 -0.000035058001 -573.395780418943 -0.000004692732 -573.395751605504 0.000028813439 -573.395751745530 -0.000000140027 -573.395751747419 -0.000000001889 -573.395751795683 -0.000000048264 -573.395751802915 -0.000000007231 -573.395751803278 -0.000000000363 -573.395751803304 -0.000000000026 -573.395751803308 -0.000000000003 -573.395751803 17 5.715108343643e+02 -2.874673235423e+03 9.604377723580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71545444e-02 1.81810924e+00 -6.18873716e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021279295 -0.046514958 0.014479106 0.004655947 0.001335532 0.017599465 -0.008979627 -0.005506654 0.006874114 0.016227164 -0.011012871 -0.016591342 0.002131839 -0.002395725 -0.011069197 0.004908938 -0.000185812 0.001980064 0.035386252 0.004536459 0.005275516 -0.018704915 0.023201352 -0.010868313 -0.015887305 -0.018621440 -0.008683090 -0.016190707 0.023539113 0.000307515 -0.006688655 -0.009130378 -0.003695418 -0.005465343 0.013016559 0.001568841 -0.012623620 0.004426632 -0.003189953 -0.001427312 0.014308231 -0.007518401 0.008804202 0.000363222 0.014786120 0.004459546 0.001828750 -0.004912746 -0.000416168 -0.003512887 0.004841416 -0.006048873 0.000422786 -0.000224015 0.002994012 0.004497073 0.006136322 0.002726802 0.001922669 -0.004601450 -0.001314677 -0.005176178 0.001806573 -0.009739828 0.006295667 -0.007175980 0.006783117 -0.003373098 0.002437568 0.006133749 0.002392107 0.003444021 -0.004058851 -0.004498727 -0.002306921 -0.002663023 0.006163893 0.000795277 -0.006281960 0.001678684 -0.001495094 0.046514958 0.010952257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.413062246494 -573.413091310337 -0.000029063844 -573.413091379533 -0.000000069196 -573.413047231137 0.000044148396 -573.413047242258 -0.000000011121 -573.413047406280 -0.000000164022 -573.413047446763 -0.000000040483 -573.413047467854 -0.000000021091 -573.413047468746 -0.000000000892 -573.413047468800 -0.000000000054 -573.413047468801 -0.000000000002 -573.413047469 11 5.704973739557e+02 -2.840372960249e+03 9.439593911698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.726177 -14.046512 -14.018785 -9.996607 -9.938477 -9.923539 -9.919712 -9.916800 -9.916490 -9.913783 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0.816695 0.855552 0.872439 0.880020 0.908108 0.927370 0.938393 0.950053 0.959929 0.979682 1.009781 1.018654 1.038576 1.058432 1.077653 1.091611 1.098515 1.132532 1.142418 1.154473 1.167862 1.231402 1.257074 1.275061 1.310890 1.402157 1.468094 1.478556 1.726720 22.274720 22.494134 22.503791 22.546903 22.578734 22.629203 22.639139 22.653306 22.671270 22.766065 31.447798 31.500267 41.576661 29.117351 22.046984 22.049532 15.957047 15.961110 15.954163 15.954991 15.955971 15.956212 15.955878 15.954598 15.956606 15.956605 2.318686 2.258826 1.552381 1.757609 1.580782 1.615769 1.681207 1.350844 1.655201 1.474296 1.424872 1.637406 1.274283 1.288065 1.148478 1.457396 1.394838 1.045370 1.356632 1.191106 1.238156 1.282481 2.020155 1.079693 1.166508 1.317166 1.498368 1.354946 1.271087 1.199018 1.165174 1.270046 2.007573 2.377234 1.759989 1.651234 1.379138 1.951535 1.470738 1.536989 1.607514 1.271284 1.257002 1.170728 1.160502 1.189923 1.432737 1.433496 1.146491 1.310176 1.366601 1.133760 1.306841 1.493861 1.484372 1.562042 0.984127 0.961698 1.326784 1.179512 1.764727 1.308303 1.446512 1.455726 1.501195 1.442357 1.812799 1.716047 1.457873 1.283697 1.386299 1.647310 1.366238 1.527837 1.793338 1.814804 1.530863 2.169983 1.882877 2.066683 1.892123 1.908733 2.412030 1.891807 2.189373 2.125295 2.224943 1.736737 2.116340 2.207751 2.725591 1.914569 2.253271 1.966537 2.827536 2.474298 1.979867 2.214044 2.312512 2.787117 2.408509 2.243521 2.625165 2.704479 2.864565 2.880640 2.856355 2.893702 2.924762 2.849605 2.891063 3.048448 2.921764 2.890887 2.812597 3.071612 2.691169 2.678798 2.599193 2.650113 2.581415 2.657863 2.746660 2.555055 2.812022 2.670315 2.823485 2.715193 3.624248 3.624381 2.891909 5.154610 57.411777 57.409577 57.414478 57.406153 57.401300 57.388683 57.382413 57.389616 57.396160 57.381009 80.094303 80.049340 105.843836 5.704973739557D+02 PT1192.900S 2017-04-25T02:18:53.000+02:00 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 O N N 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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 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 -18.72618 -14.04651 -14.01878 -9.99661 -9.93848 -9.92354 -9.91971 -9.91680 -9.91649 -9.91378 -9.91103 -9.89094 -9.87697 -0.94645 -0.89509 -0.78732 -0.76316 -0.69902 -0.68334 -0.67135 -0.61954 -0.57461 -0.55357 -0.53130 -0.52512 -0.49762 -0.46849 -0.44279 -0.43210 -0.40889 -0.39990 -0.39243 -0.38142 -0.36021 -0.34849 -0.34773 -0.33824 -0.32955 -0.32133 -0.31530 -0.30752 -0.30465 -0.29918 -0.23607 -0.23337 -0.22169 -0.19473 -0.18946 -0.06925 -0.04669 0.00884 0.05920 0.06300 0.09560 0.09954 0.10366 0.11151 0.11416 0.12447 0.13008 0.13853 0.14954 0.15456 0.15973 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-0.11592 -0.81491 -0.63713 0.38877 1.09053 2.79674 -1.82764 0.95320 -0.44967 0.27749 0.83723 -0.15746 -0.37536 -0.58381 0.15972 -0.03884 -0.11388 -0.11402 -0.31172 -0.67582 0.28009 0.11981 0.54299 -0.02343 -0.92096 -0.08085 0.11684 -0.13789 0.10420 0.23609 0.17548 -0.94829 2.61313 1.06268 -0.51723 -0.55708 -0.72179 2.88977 -0.33414 0.32276 -0.10781 -0.32314 -2.24505 -0.04744 -0.07280 0.08415 0.05463 -0.00190 -0.08649 -0.00344 0.02280 0.05427 0.00477 -0.03266 -0.00997 -0.00870 -0.00090 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85916 0.97568 0.85587 1.30491 1.04565 1.02327 0.43376 0.23761 0.37038 1.15936 0.83101 0.83606 0.76576 0.80468 1.26578 0.95546 0.04984 0.44503 0.13788 1.15919 0.83116 0.82444 0.72167 0.89724 0.99788 1.18700 0.12383 0.22365 0.45469 1.17444 0.81420 0.73820 0.53088 0.83660 0.90922 0.81731 0.03446 0.15566 0.03653 1.17426 0.81433 0.72818 0.67043 0.92167 0.89438 0.89193 0.21232 0.16851 0.17325 1.17425 0.81432 0.72548 0.69517 0.86787 0.92759 0.91446 0.14225 0.22419 0.21943 1.17438 0.81394 0.75532 0.46234 0.89234 0.90826 0.79912 -0.04915 -0.19421 0.16637 1.17455 0.81401 0.79202 0.24947 0.89410 0.84587 0.74352 0.07474 0.04978 0.17597 1.17441 0.81402 0.75558 0.56480 0.90655 0.93506 0.76251 0.05974 0.18546 0.20320 1.17439 0.81405 0.75139 0.55431 0.91573 0.90343 0.79116 0.11902 0.10897 0.23854 1.17442 0.81415 0.75657 0.52248 0.91394 0.91199 0.77842 0.05399 0.06068 0.23271 1.17442 0.81415 0.75580 0.51937 0.90335 0.92119 0.77944 0.00870 0.14614 0.20863 1.17444 0.81417 0.75839 0.52384 0.92707 0.89945 0.77031 0.15317 0.00053 0.20677 0.51535 0.30442 0.50173 0.21973 0.51002 0.29038 0.50673 0.25347 0.51111 0.26693 0.51090 0.28501 0.50929 0.27231 0.50726 0.25418 0.49485 0.21712 0.51038 0.21750 0.51657 0.25081 0.51540 0.25295 0.51579 0.25560 0.51550 0.25277 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.238814 -0.250861 -0.420734 -0.047491 -0.649245 -0.705027 0.271292 0.185968 -0.361335 -0.370997 -0.219358 -0.231196 -0.228143 0.180231 0.278535 0.199601 0.239800 0.221960 0.204094 0.218399 0.238568 0.288023 0.272118 0.232621 0.231647 0.228610 0.231735 0.00000 1.79932009e-03 1.76839741e+00 -5.06062769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0046 4.4948 -1.2863 4.6752 -62.9072 -77.2819 -79.8372 5.0207 1.4499 6.3420 10.4349 -3.9398 -6.4951 5.0207 1.4499 6.3420 -39.6783 6.4124 17.7583 -22.2397 9.3623 -8.1838 2.3614 -0.1419 1.6098 -1.1952 -3543.7458 -501.0433 -318.0505 14.2834 87.5196 11.5890 -8.8423 36.8074 -30.5110 -687.8913 -700.9003 -142.8495 18.8793 15.8072 20.6510 0 -573.4130475 6.933E-9 4.267E-5 7.7580768,-2.9291386,-4.8289381,3.7327878,1.077989,4.7151367 C01 [X(C10H14N2O1)] 0.0017993 1.7683974 -0.5060628 @ -0.000004364 -0.000082566 0.000014465 -0.000005256 -0.000024793 0.000079055 -0.000098123 -0.000103893 -0.000107839 -0.000001158 0.000061281 -0.000114150 -0.000011394 -0.000007738 -0.000028634 0.000047842 -0.000008579 0.000028624 0.000093382 0.000049900 0.000020195 0.000083727 0.000183806 0.000024944 -0.000106500 -0.000030313 -0.000034118 -0.000071878 0.000000100 -0.000018160 0.000029228 0.000012807 0.000014588 0.000025038 -0.000008514 -0.000005668 -0.000000753 -0.000000254 0.000002244 0.000005380 -0.000034003 0.000013737 -0.000017391 -0.000019901 0.000012203 -0.000000721 -0.000004086 0.000013613 0.000002642 0.000002414 0.000019194 -0.000006781 0.000003861 0.000020375 -0.000010815 -0.000001710 -0.000007759 -0.000005337 -0.000003044 -0.000003527 -0.000018464 -0.000000409 -0.000007524 0.000016337 -0.000004894 0.000024584 0.000028370 0.000001440 0.000020336 0.000013443 0.000005110 0.000010065 0.000006064 -0.000002444 0.000000446 0.000002806 0.000005010 0.000004807 0.000004679 0.000011413 0.000003904 164.11979999999994 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000018869 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000018869-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 000018869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000054 0.039020 0.013588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.304652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.5031544289 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853633 0.000000 2.353623 1.408127 0.000000 3.845367 1.488444 2.455641 0.000000 3.644034 2.483315 3.025895 1.540485 0.000000 4.899802 2.442438 3.746188 1.541353 2.554099 0.000000 2.431889 3.776780 2.445167 4.710956 4.702374 6.098289 0.000000 1.262087 2.455965 1.402908 3.496565 3.554692 4.768647 1.513288 0.000000 2.890913 4.913118 3.687884 5.721362 5.376023 7.120803 1.418335 2.505635 0.000000 3.685549 4.316451 2.927212 5.257883 5.540387 6.630418 1.420302 2.582447 2.448730 0.000000 4.286442 6.176916 4.864169 6.955988 6.625737 8.401663 2.454896 3.815166 1.410318 2.826304 0.000000 4.858942 5.717070 4.319334 6.584459 6.764281 7.994395 2.457388 3.867967 2.825744 1.413152 2.447570 0.000000 5.103565 6.517107 5.120713 7.330246 7.235786 8.788680 2.839214 4.351095 2.448947 2.449864 1.415586 1.413810 0.000000 4.551936 2.156496 2.715232 1.121492 2.172155 2.172931 4.878627 3.926928 5.958900 5.171586 7.057276 6.411521 7.254553 0.000000 3.515403 1.028585 2.027598 2.127346 3.391716 2.557516 4.347504 3.113066 5.584864 4.674160 6.798675 6.075638 7.009783 2.625952 0.000000 4.715891 3.444590 4.022357 2.186530 1.105446 2.819745 5.654043 4.608954 6.263600 6.429619 7.443798 7.589033 8.038210 2.496540 4.260062 0.000000 3.337750 2.732762 3.399325 2.178008 1.103383 2.796221 4.927158 3.634911 5.466579 5.948748 6.799855 7.196929 7.565408 3.092332 3.595078 1.803433 0.000000 3.269663 2.748454 2.735799 2.196249 1.104410 3.518143 3.923741 3.022928 4.478488 4.797898 5.658403 5.919068 6.286963 2.533539 3.754919 1.789613 1.783243 0.000000 5.427086 2.718144 4.005763 2.206490 3.525237 1.107498 6.445402 5.172513 7.601282 6.784819 8.838586 8.151011 9.083265 2.525333 2.408763 3.828703 3.821688 4.377271 0.000000 5.752290 3.412277 4.605244 2.184570 2.795962 1.103718 6.887955 5.617639 7.844859 7.421344 9.098250 8.740345 9.499931 2.512713 3.616109 2.609505 3.136749 3.817446 1.786301 0.000000 4.685897 2.684650 4.053068 2.181367 2.811740 1.104482 6.282401 4.835489 7.205661 6.978547 8.556328 8.369452 9.073971 3.095235 2.791784 3.193759 2.601300 3.816200 1.794405 1.792642 0.000000 3.239887 2.110875 1.029969 2.794199 3.446193 4.150800 2.554732 2.094088 3.865133 2.586618 4.833571 3.892080 4.846621 2.620957 2.565190 4.285179 4.064943 3.034991 4.303104 4.895008 4.677111 0.000000 2.565267 4.989426 3.971314 5.721193 5.154062 7.044067 2.162954 2.659515 1.095021 3.430940 2.190036 3.920310 3.450137 6.122828 5.742235 6.028838 5.054881 4.301749 7.641827 7.736106 6.992115 4.361736 0.000000 4.011027 3.944181 2.676622 4.925707 5.505658 6.190590 2.191477 2.827345 3.447585 1.096582 3.921854 2.169661 3.436521 4.744643 4.102419 6.383044 5.989376 4.924017 6.182574 7.010066 6.620693 2.169140 4.340405 0.000000 4.950868 7.072228 5.814368 7.793304 7.303090 9.231168 3.445864 4.679960 2.174607 3.921845 1.095554 3.440699 2.180394 7.941329 7.743248 8.074163 7.399329 6.310664 9.739615 9.891061 9.327750 5.842269 2.526438 5.017244 0.000000 5.812722 6.348676 4.992547 7.199866 7.528833 8.566484 3.448510 4.755465 3.921256 2.176785 3.441261 1.095668 2.179311 6.904602 6.588834 8.315564 8.040926 6.726238 8.609986 9.303132 9.022217 4.422932 5.015648 2.492136 4.347180 0.000000 6.174749 7.594156 6.192414 8.379447 8.266671 9.849319 3.934959 5.446686 3.441860 3.442703 2.182263 2.179982 1.095745 8.250118 8.069648 9.028811 8.617670 7.290219 10.130472 10.539372 10.158361 5.860733 4.359136 4.339040 2.513267 2.511182 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:5,6,13,11,12,9,10,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s2;s5;s5;s5;s6;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0692733 0.3468053 0.3269108 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= 5671 NPrTT= 28756 LenC2= 5196 LenP2D= 17519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.114321656551 -572.966016275034 0.148305381517 -573.289555287276 -0.323539012242 -573.353948742297 -0.064393455021 -573.406945149939 -0.052996407642 -573.412315809945 -0.005370660005 -573.412980342094 -0.000664532149 -573.413029939330 -0.000049597237 -573.413036044835 -0.000006105505 -573.413060487259 -0.000024442424 -573.413060397764 0.000000089495 -573.413060642748 -0.000000244984 -573.413060688071 -0.000000045323 -573.413060715593 -0.000000027522 -573.413060716324 -0.000000000731 -573.413060716405 -0.000000000081 -573.413060716398 0.000000000007 -573.413060716 17 5.704973067120e+02 -2.840372767269e+03 9.439592454113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913408. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.62D+02 1.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 8.11D+01 2.04D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 3.25D-01 8.10D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 8.48D-05 8.28D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.44D-08 1.24D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 2.08D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 6.83D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.205 -1.347 122.248 -14.232 -1.526 78.689 270.304 1.349 260.712 -37.708 -16.774 130.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT986.600S 2017-04-25T02:23:13.000+02:00 -18.72618 -14.04652 -14.01878 -9.99661 -9.93848 -9.92355 -9.91971 -9.91681 -9.91650 -9.91379 -9.91103 -9.89094 -9.87697 -0.94646 -0.89510 -0.78732 -0.76317 -0.69902 -0.68334 -0.67135 -0.61953 -0.57461 -0.55358 -0.53130 -0.52512 -0.49763 -0.46849 -0.44279 -0.43210 -0.40889 -0.39990 -0.39243 -0.38142 -0.36021 -0.34849 -0.34773 -0.33824 -0.32955 -0.32133 -0.31530 -0.30752 -0.30465 -0.29918 -0.23607 -0.23337 -0.22169 -0.19473 -0.18945 -0.06925 -0.04670 0.00883 0.05919 0.06300 0.09560 0.09953 0.10366 0.11150 0.11417 0.12447 0.13008 0.13852 0.14954 0.15456 0.15973 0.17272 0.17329 0.18085 0.19102 0.19902 0.20373 0.20905 0.21658 0.21749 0.25526 0.25993 0.27013 0.27421 0.28104 0.28913 0.29131 0.30307 0.32112 0.32373 0.33267 0.34823 0.35021 0.35762 0.36098 0.36769 0.38016 0.39128 0.39217 0.40372 0.40563 0.41641 0.42491 0.43222 0.44253 0.45241 0.46064 0.48273 0.48359 0.52070 0.54268 0.55233 0.59092 0.60051 0.61505 0.62413 0.65109 0.66508 0.68660 0.70472 0.73258 0.77496 0.78824 0.81669 0.85554 0.87244 0.88001 0.90810 0.92737 0.93836 0.95004 0.95992 0.97965 1.00977 1.01866 1.03862 1.05844 1.07765 1.09161 1.09847 1.13252 1.14241 1.15445 1.16786 1.23140 1.25708 1.27506 1.31089 1.40216 1.46809 1.47858 1.72674 22.27471 22.49413 22.50379 22.54690 22.57873 22.62920 22.63914 22.65330 22.67126 22.76606 31.44780 31.50027 41.57665 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.238778 -0.250883 -0.420758 -0.047394 -0.649299 -0.705097 0.271372 0.185870 -0.361222 -0.371087 -0.219429 -0.231175 -0.228124 0.180227 0.278536 0.199611 0.239808 0.221971 0.204110 0.218416 0.238594 0.288011 0.272082 0.232635 0.231678 0.228603 0.231719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.238778 0.027653 -0.132747 0.132834 0.012092 -0.043977 0.271372 0.185870 -0.089140 -0.138452 0.012249 -0.002572 0.003596 0.00000 -3.30097859e-03 -1.57025696e+00 9.57943821e-01 1.75204561e+02 -1.34693477e+00 1.22247729e+02 -1.42317406e+01 -1.52583836e+00 7.86885907e+01 -2.2586 0.0006 0.0007 0.0007 5.2036 13.8163 41.2459 42.4708 49.6252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1680 42.4422 49.5800 82.0333 137.1637 165.7124 197.8821 239.7048 257.5159 289.8607 318.0102 367.4271 403.4722 404.6189 419.4996 459.6860 505.6074 583.5206 598.9313 615.9812 679.1240 694.9182 707.9419 790.4969 826.2504 857.7684 863.4008 919.3814 933.4584 941.1542 960.2379 983.6059 989.5237 1003.9782 1015.9683 1042.9663 1083.7807 1114.5425 1165.7900 1173.2996 1184.7459 1187.3720 1204.0366 1256.2510 1314.5842 1315.3851 1332.3524 1378.2138 1382.8910 1392.7308 1428.4842 1436.8874 1459.1382 1467.0477 1474.2015 1477.4787 1488.8086 1513.7322 1583.6055 1609.4045 1626.7700 2840.0202 2978.5547 2989.4100 3071.3108 3083.9765 3096.7957 3102.7528 3122.0804 3131.7964 3144.4144 3156.9278 3168.6501 3390.5260 3436.2859 3.1887 3.9254 3.3282 5.0413 3.6618 4.0132 1.0949 1.0981 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