Gaussian 09 GINC-KIMIK2131 CBGUSER 000094508 EM64L-G09RevD.01 21-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 172.10049999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20047.inp" -scrdir="/scratch/" chk=000094508.chk nprocshared=8 mem=31GB #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 000094508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 4 4 5 7 18 8 6 13 9 10 11 12 11 14 12 15 16 17 19 20 21 1.2547 1.2548 1.3378 1.4101 1.0126 1.4201 1.246 1.4621 1.395 1.3949 1.3949 1.3949 1.3948 1.087 1.3949 1.0867 1.087 1.087 1.095 1.0938 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 1 1 2 3 5 3 3 9 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 19 19 20 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 18 18 2 8 8 6 13 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 19 20 21 20 21 21 121.0275 119.7623 119.2101 122.0346 118.9775 118.9879 106.4382 111.6742 120.0032 120.0069 119.9899 120.0021 119.9978 120.0 120.0089 120.6644 119.3266 120.0005 121.9101 118.0895 119.9973 122.0249 117.9778 120.0034 122.0009 117.9958 111.0268 109.2785 111.0317 108.1021 109.21 108.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 5 5 18 18 1 1 2 2 3 5 5 5 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 7 7 14 14 7 7 15 15 3 3 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 7 7 8 8 8 8 6 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 6 6 9 10 9 10 11 12 11 12 13 19 20 21 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 17 -179.9972 0.0944 -179.8474 0.1429 0.0615 -179.9482 0.0044 -179.9959 179.9812 -0.019 -179.9787 -60.8531 179.9964 60.8463 -179.9908 -0.0049 0.019 -179.9952 -179.9997 0.0065 -0.0095 179.9968 179.9997 0.0014 0.0 -179.9984 -179.9903 0.0007 0.0095 -179.9996 -0.0142 179.9842 179.9997 -0.0018 -0.0047 -179.996 179.9892 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3994 LenP2D= 13881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.01426 0.01557 0.01734 0.01931 0.01979 0.02118 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.03332 0.09770 0.09851 0.10244 0.11991 0.15868 0.16000 0.16000 0.16000 0.16001 0.16035 0.16253 0.21986 0.22163 0.22759 0.23715 0.24853 0.25000 0.25001 0.25078 0.26232 0.34033 0.34230 0.34327 0.34597 0.35157 0.35167 0.35174 0.35292 0.39236 0.42115 0.42398 0.42705 0.43600 0.45784 0.46419 0.46447 0.46526 0.49551 0.56982 0.74307 0.81492 0.86427 RFO step: Lambda=-2.74711791D-07. 1 2 0.00040597 0.00000014 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.44778 2.44704 2.60878 2.64374 1.95014 2.78054 2.45909 2.81280 2.69321 2.69374 2.67251 2.67479 2.64970 2.07139 2.64879 2.06331 2.06528 2.06578 2.09070 2.07871 2.09070 2.11808 2.04489 2.12022 2.16012 2.06137 2.06170 1.93834 1.95090 2.06886 2.12022 2.09411 2.08118 2.08419 2.11781 2.09837 2.09368 2.09114 2.08958 2.08194 2.11166 2.07896 2.08258 2.12165 2.08754 2.07820 2.11744 1.94523 1.87641 1.94523 1.90576 1.88502 1.90576 -3.14156 0.00002 -3.14142 0.00017 0.00019 -3.14140 -0.00018 3.14141 -3.14149 0.00010 -3.14155 -1.05373 3.14157 1.05369 -3.14157 0.00003 0.00002 -3.14156 3.14158 -0.00001 -0.00001 3.14158 -3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00001 3.14159 -0.00002 3.14159 3.14156 -0.00002 -0.00001 -3.14159 3.14159 0.00001 -0.00004 -0.00007 0.00023 0.00000 0.00006 0.00005 -0.00010 0.00008 0.00005 0.00010 0.00006 0.00010 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00023 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00005 -0.00003 0.00001 0.00001 -0.00010 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00006 -0.00004 -0.00005 0.00009 -0.00002 -0.00005 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00012 -0.00011 0.00000 0.00002 0.00000 -0.00002 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 -0.00008 -0.00012 0.00050 0.00000 0.00011 0.00009 -0.00007 0.00025 0.00010 0.00022 0.00015 0.00024 0.00006 0.00003 0.00006 -0.00001 0.00004 0.00003 0.00000 0.00006 0.00000 -0.00018 -0.00007 0.00025 0.00015 -0.00003 -0.00012 -0.00057 0.00010 0.00004 -0.00001 -0.00003 0.00006 0.00012 -0.00019 -0.00003 -0.00007 0.00010 0.00000 0.00002 -0.00002 0.00016 -0.00006 -0.00009 0.00008 -0.00003 -0.00006 -0.00009 -0.00001 -0.00010 -0.00002 0.00023 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 0.00005 0.00004 -0.00002 -0.00002 -0.00006 -0.00008 0.00000 0.00009 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00009 0.00052 -0.00002 0.00010 0.00012 -0.00002 0.00028 0.00011 0.00022 0.00013 0.00022 0.00003 0.00003 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00006 0.00000 -0.00013 -0.00016 0.00029 0.00013 -0.00002 -0.00010 -0.00067 0.00007 0.00002 0.00001 -0.00003 0.00004 0.00009 -0.00013 -0.00002 -0.00009 0.00011 0.00000 -0.00004 0.00004 0.00012 -0.00011 0.00000 0.00006 -0.00008 0.00002 -0.00009 -0.00001 -0.00010 0.00000 0.00020 0.00000 -0.00002 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 0.00016 0.00016 -0.00013 -0.00013 -0.00006 -0.00006 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 2.44774 2.44695 2.60929 2.64372 1.95024 2.78067 2.45907 2.81308 2.69333 2.69396 2.67263 2.67500 2.64972 2.07142 2.64882 2.06330 2.06532 2.06581 2.09069 2.07877 2.09069 2.11795 2.04473 2.12051 2.16024 2.06135 2.06160 1.93768 1.95097 2.06888 2.12022 2.09408 2.08122 2.08428 2.11768 2.09835 2.09359 2.09124 2.08958 2.08191 2.11170 2.07907 2.08247 2.12164 2.08760 2.07812 2.11746 1.94514 1.87639 1.94514 1.90576 1.88522 1.90576 -3.14158 0.00000 -3.14150 0.00010 0.00011 -3.14148 -0.00002 3.14157 3.14156 -0.00003 3.14157 -1.05379 3.14157 1.05375 -3.14158 0.00002 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000044 0.001474 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222348e-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 1 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 4 4 5 7 18 8 6 13 9 10 11 12 11 14 12 15 16 17 19 20 21 1.2953 1.2949 1.3805 1.399 1.032 1.4714 1.3013 1.4885 1.4252 1.4255 1.4142 1.4154 1.4022 1.0961 1.4017 1.0919 1.0929 1.0932 1.1063 1.1 1.1063 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 7 1 1 2 3 5 3 3 9 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 6 19 19 20 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 18 18 2 8 8 6 13 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 19 20 21 20 21 21 121.3569 117.1635 121.4795 123.7656 118.1078 118.1266 111.0589 111.7781 118.5368 121.4794 119.9838 119.2429 119.4156 121.3416 120.2275 119.9591 119.8134 119.7242 119.2866 120.9892 119.1156 119.323 121.5615 119.6074 119.0721 121.3204 111.4536 107.5101 111.4536 109.1918 108.0038 109.1919 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 5 5 18 18 1 1 2 2 3 5 5 5 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 7 7 14 14 7 7 15 3 3 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 7 7 8 8 8 8 6 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 6 6 9 10 9 10 11 12 11 12 13 19 20 21 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 -179.998 0.001 -179.9901 0.0099 0.0109 -179.989 -0.0104 179.9895 180.0057 0.0057 180.0022 -60.3745 179.9989 60.372 -179.9989 0.0019 0.0011 -179.9982 179.9995 -0.0007 -0.0004 179.9994 -180.0 -0.0005 0.0001 179.9995 -179.9994 0.0 0.0005 -180.0001 -0.0009 179.9997 179.9983 -0.0011 -0.0004 180.0003 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.10049999999995 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195274 0.000000 6.324001 6.324178 0.000000 1.254733 1.254823 5.620109 0.000000 7.272472 6.917972 1.337769 6.412999 0.000000 8.349585 8.127960 2.070168 7.561504 1.246022 0.000000 4.941343 4.941489 1.410141 4.209968 2.392249 3.408761 0.000000 2.305965 2.306163 4.200022 1.420087 5.022212 6.152040 2.789881 0.000000 4.121720 4.721630 2.429391 3.714261 3.656245 4.493209 1.395020 2.415913 0.000000 4.721573 4.121971 2.429372 3.714354 2.797991 4.020728 1.394944 2.416056 2.416057 0.000000 2.727695 3.570065 3.705041 2.437917 4.808054 5.770779 2.416150 1.394910 1.394784 2.789860 0.000000 3.569848 2.727841 3.705039 2.437849 4.192645 5.411072 2.416066 1.394891 2.789692 1.394883 2.416040 0.000000 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0.05083 0.05508 -0.10242 0.06851 -0.03740 -0.27899 -1.16575 0.38859 -0.74622 0.37940 0.15224 -0.21966 0.61334 -1.76911 -0.28592 0.04188 0.18160 0.01579 -0.21665 0.24927 -0.21455 -0.07483 -0.27179 0.06135 -0.00835 -0.05419 0.11250 0.03191 0.10304 -0.01034 0.34578 0.08413 -0.00795 0.04824 0.08982 -0.01065 -0.10160 -0.14656 -0.07429 -0.21320 -0.10304 -0.02066 -0.00669 -0.21597 0.06525 0.14733 0.09270 -0.02839 0.02922 0.39908 -0.04138 -0.01777 0.05261 -0.03199 -0.00818 -0.18337 0.17172 -0.23727 0.03776 -0.30554 0.15733 -1.17707 -0.98144 -0.04445 -0.02298 -0.85280 0.07025 0.43564 0.51632 -0.50068 -1.92329 0.06839 0.70172 -0.03159 0.15465 -0.03716 0.10516 0.01475 0.05942 0.13233 -0.05301 -0.09729 -0.00526 -0.00798 -0.00373 0.04370 -0.19686 0.04861 -0.00118 0.00029 0.00354 0.00058 0.00142 0.00301 0.02009 -0.00009 0.00026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13266 0.85891 0.98376 0.91919 1.18843 1.08728 1.04920 0.34399 0.28268 0.36799 1.13266 0.85890 0.98397 0.91930 1.32780 0.94796 1.04868 0.42105 0.20433 0.36755 1.15914 0.83096 0.83742 0.71681 0.96849 0.96100 1.18824 0.13318 0.16401 0.44587 1.15952 0.83051 0.89737 0.58247 1.02652 0.96299 0.98337 0.17032 0.05226 0.30750 1.15999 0.82998 0.91883 0.83217 0.91270 1.09631 0.84117 -0.08181 0.18497 0.24179 1.15985 0.83027 0.89749 0.82754 0.88959 1.13759 0.85827 -0.05044 0.30127 0.26937 1.17437 0.81403 0.77538 0.25884 0.83590 0.96813 0.78861 -0.05649 -0.23699 0.18442 1.17425 0.81401 0.76801 0.29825 0.80464 0.95774 0.87357 -0.06049 -0.24335 0.22149 1.17428 0.81413 0.74648 0.54062 0.92227 0.93357 0.80141 0.08950 0.11769 0.25467 1.17428 0.81410 0.74905 0.54396 0.93991 0.92935 0.78600 0.07655 0.11035 0.23612 1.17436 0.81405 0.75684 0.54340 0.94409 0.94367 0.73949 0.11199 0.11966 0.20762 1.17436 0.81401 0.75544 0.55585 0.92908 0.96228 0.73471 0.08570 0.13983 0.21253 1.17422 0.81433 0.74332 0.69022 0.88377 0.87868 0.95751 0.16616 0.16130 0.21016 0.51682 0.24151 0.51314 0.20567 0.51029 0.20072 0.51040 0.19951 0.49198 0.19817 0.51150 0.25040 0.51526 0.24435 0.51145 0.25050 -6.8953 1.0787 0.0001 6.9791 -90.6720 -69.1222 -75.6238 6.3656 -0.0187 0.0051 -12.1993 9.3505 2.8489 6.3656 -0.0187 0.0051 -162.7515 15.7446 0.0057 -7.1306 -15.1770 0.0459 10.1057 -1.9747 -0.0157 -0.0072 -4171.9644 -434.8376 -79.6716 163.2525 -0.4810 -12.7869 0.0398 0.0182 -0.0156 -786.7066 -662.0347 -98.7264 0.0091 0.0530 -4.2322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284543 0.000000 6.384539 6.397513 0.000000 1.295311 1.294917 5.677777 0.000000 7.393772 7.038407 1.380506 6.525252 0.000000 8.548438 8.316832 2.211377 7.748786 1.301294 0.000000 5.021639 5.020734 1.399009 4.279175 2.423435 3.527013 0.000000 2.374601 2.374504 4.206417 1.471400 5.082108 6.288475 2.807775 0.000000 4.175622 4.802099 2.427632 3.770967 3.706669 4.633257 1.425186 2.428131 0.000000 4.808879 4.179797 2.464129 3.776797 2.861984 4.150833 1.425466 2.434864 2.468536 0.000000 2.774041 3.651484 3.713901 2.489610 4.873424 5.920100 2.451381 1.414231 1.402158 2.843559 0.000000 3.654294 2.778520 3.733375 2.492840 4.262774 5.547727 2.445001 1.415436 2.832751 1.401680 2.466959 0.000000 9.692773 9.185969 3.557013 8.779502 2.312178 1.488469 4.734306 7.358965 5.972897 5.031250 7.181647 6.417515 0.000000 4.834558 5.773856 2.655651 4.654038 4.034723 4.701608 2.189276 3.424287 1.096133 3.461278 2.166986 3.928868 6.145361 0.000000 5.783947 4.849161 2.700888 4.665560 2.530070 3.810192 2.178721 3.433176 3.452609 1.091857 3.935253 2.175506 4.399459 4.356295 0.000000 2.428947 3.974707 4.607492 2.688709 5.848305 6.815634 3.452852 2.169872 2.182807 3.936067 1.092898 3.447625 8.138331 2.519246 5.027867 0.000000 3.975343 2.431309 4.637965 2.689148 4.943813 6.245092 3.446939 2.168450 3.925463 2.180078 3.445889 1.093166 6.931154 5.021592 2.532106 4.331415 0.000000 6.805907 7.111490 1.031971 6.261864 2.066773 2.338067 2.128382 4.811770 2.645025 3.403939 4.041481 4.570272 3.820577 2.427527 3.729884 4.763192 5.542145 0.000000 9.774094 9.117930 3.921270 8.802963 2.633498 2.155029 4.952986 7.426598 6.247812 5.061454 7.374261 6.398087 1.106348 6.520706 4.326901 8.364393 6.812482 4.316650 0.000000 10.606138 10.213666 4.310442 9.748257 3.224340 2.100194 5.596439 8.306235 6.733421 6.039667 8.012550 7.436938 1.100007 6.759599 5.469102 8.915827 7.996348 4.346259 1.798374 0.000000 9.774086 9.117998 3.921236 8.802958 2.633481 2.155029 4.952961 7.426588 6.247716 5.061525 7.374185 6.398146 1.106348 6.520549 4.327064 8.364284 6.812591 4.316608 1.790152 1.798376 0.000000 2.9901614 0.2982811 0.2716962 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3973 LenP2D= 13748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.736259507583 -639.845830599265 -0.109571091682 -639.990677507982 -0.144846908718 -639.642162222296 0.348515285686 -640.008663447686 -0.366501225390 -640.041232763199 -0.032569315513 -640.041859470783 -0.000626707584 -640.046351484348 -0.004492013565 -640.046396827238 -0.000045342889 -640.046404188718 -0.000007361480 -640.046358340532 0.000045848185 -640.046357064168 0.000001276364 -640.046358600652 -0.000001536484 -640.046358622112 -0.000000021460 -640.046358634186 -0.000000012074 -640.046358640856 -0.000000006670 -640.046358643068 -0.000000002213 -640.046358643150 -0.000000000081 -640.046358643161 -0.000000000011 -640.046358643 19 6.383031789292e+02 -2.960345222490e+03 9.495494224713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71280401e+00 4.24394482e-01 5.24893183e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028847789 0.046154483 0.000011737 0.011106228 -0.052766470 -0.000029879 0.070761889 0.006720764 0.000020408 -0.003443778 0.000731659 0.000045091 0.036995119 -0.019085800 -0.000006940 -0.078530643 0.012855919 0.000010370 -0.031650707 0.000510299 0.000013625 -0.015636045 0.003146656 -0.000012420 0.007550617 0.012071277 -0.000025243 0.008788281 -0.021575805 -0.000008393 -0.003158543 0.018870930 0.000000866 -0.010351318 -0.014103035 -0.000018954 -0.013049862 -0.000177225 0.000064739 -0.002328782 0.005593633 0.000007216 -0.005520348 0.000385537 0.000001942 0.006892708 -0.000469571 0.000008114 0.006616635 -0.001853445 0.000002635 -0.011038793 0.011966761 -0.000026027 0.000331630 -0.006218348 -0.004732545 -0.003516243 0.003373696 -0.000007918 0.000334166 -0.006131917 0.004681577 0.078530643 0.018863076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -640.065617073549 -640.065728477594 -0.000111404045 -640.065721663701 0.000006813894 -640.065729181351 -0.000007517651 -640.065730307750 -0.000001126399 -640.065662134664 0.000068173086 -640.065660577346 0.000001557318 -640.065662316178 -0.000001738832 -640.065662247944 0.000000068234 -640.065662353580 -0.000000105636 -640.065662365173 -0.000000011593 -640.065662365658 -0.000000000485 -640.065662365724 -0.000000000065 -640.065662365721 0.000000000003 -640.065662366 14 6.372712586998e+02 -2.931235649833e+03 9.357214759539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 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 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 -18.790722 -18.790602 -14.202539 -14.101989 -14.088116 -14.052334 -9.992338 -9.971694 -9.943484 -9.942411 -9.941458 -9.935281 -9.934903 -1.098862 -1.012317 -0.943239 -0.882099 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1.189073 1.243100 1.294732 1.349937 1.415566 1.432763 1.465826 1.546097 1.752196 22.230448 22.512745 22.527811 22.541718 22.590564 22.680542 22.738189 31.283651 31.353085 31.475983 31.498256 41.456074 41.564029 29.116928 29.117078 22.046917 22.047637 22.043530 22.048184 15.956545 15.954634 15.954598 15.954842 15.954471 15.954552 15.956586 2.488229 2.097143 2.814301 1.990882 1.653462 1.864644 1.635697 1.836892 1.974225 1.517596 1.807282 1.786628 1.272513 2.345857 1.736885 1.686411 1.920614 1.282296 1.300731 2.126749 1.208267 1.420965 1.112570 1.593237 1.216649 1.616204 1.512544 1.475940 1.559868 2.048705 2.380947 2.581783 1.944549 1.717865 2.386306 2.140211 1.436702 1.954330 1.521295 2.267748 1.885559 2.001945 1.643763 2.130259 1.444197 1.397213 1.475377 1.690780 1.994410 2.285689 1.119523 1.483673 1.513413 2.378643 1.383046 1.785716 1.237826 1.277365 2.123240 1.858572 1.335738 1.808942 1.467997 1.787026 1.987470 1.858556 1.774639 2.002503 1.562341 2.208766 1.515533 2.351660 2.543400 2.124471 2.279319 1.847063 2.138774 1.601920 2.341040 2.363479 2.022236 2.238261 2.667745 1.933190 2.387218 3.155345 2.084618 2.794426 1.994039 2.406651 2.446494 2.650671 2.263694 2.248572 2.311003 2.724428 2.265433 2.815471 2.704985 2.693440 2.772183 2.648247 2.839963 2.688222 2.907184 3.046547 2.495342 2.735689 2.717460 2.732077 2.680259 2.998325 2.892782 2.765752 4.008570 3.723930 3.060713 3.882588 4.879006 5.360050 57.411797 57.411564 57.395602 57.406129 57.392495 57.398639 57.382791 80.107335 80.067275 80.072992 80.037554 105.852102 105.838601 6.372712586998D+02 PT671.200S 2017-06-21T07:06:50.000+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 O O N N N N C C C C C C C H H H H H H H H -0.214084 -0.212216 -0.405117 0.027179 0.063898 -0.120793 0.493799 0.391874 -0.394620 -0.359655 -0.355160 -0.363783 -0.679668 0.241673 0.281188 0.288995 0.290091 0.309859 0.238094 0.240390 0.238055 0.00000 -14.05233 -9.99234 -9.97169 -9.94348 -9.94241 -9.94146 -9.93528 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1.75220 22.23045 22.51274 22.52781 22.54172 22.59056 22.68054 22.73819 31.28365 31.35309 31.47598 31.49826 41.45607 41.56403 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 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 -18.79072 -18.79060 -14.20254 -14.10199 -14.08812 -14.05233 -9.99234 -9.97169 -9.94348 -9.94241 -9.94146 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13276 0.85884 0.99001 0.93023 1.18520 1.05403 1.04773 0.35759 0.28760 0.37807 1.13276 0.85884 0.99020 0.93023 1.32791 0.91196 1.04690 0.43400 0.20993 0.37734 1.15919 0.83097 0.83521 0.74235 0.95870 0.95361 1.17711 0.11346 0.18672 0.44624 1.15966 0.83047 0.89369 0.64691 1.00266 0.94304 0.96417 0.17170 0.05163 0.31613 1.16012 0.82995 0.92101 0.85454 0.88988 1.07317 0.83062 -0.06111 0.21437 0.26157 1.16000 0.83020 0.90385 0.84645 0.86334 1.11748 0.84297 -0.02929 0.31898 0.28229 1.17441 0.81410 0.77328 0.29701 0.82712 0.95673 0.78495 -0.06563 -0.24304 0.18918 1.17436 0.81405 0.76584 0.35531 0.77954 0.94528 0.86060 -0.07198 -0.23835 0.22894 1.17432 0.81416 0.74632 0.55657 0.91334 0.92251 0.79724 0.09611 0.10903 0.25889 1.17432 0.81413 0.74909 0.55485 0.93540 0.91438 0.78324 0.08028 0.10474 0.23873 1.17439 0.81407 0.75692 0.55492 0.94129 0.93347 0.73660 0.10467 0.11047 0.21120 1.17439 0.81404 0.75564 0.56578 0.92204 0.95526 0.73294 0.07388 0.12927 0.21581 1.17427 0.81435 0.74290 0.69673 0.87472 0.86495 0.95211 0.16265 0.15248 0.21381 0.51260 0.25095 0.50998 0.21046 0.50637 0.20619 0.50634 0.20667 0.48344 0.20568 0.50651 0.25330 0.51183 0.24837 0.50651 0.25330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C H H H H H H H H -0.222044 -0.220069 -0.403568 0.019943 0.025882 -0.136280 0.491890 0.386413 -0.388486 -0.349164 -0.338010 -0.339037 -0.648988 0.236454 0.279554 0.287446 0.286993 0.310884 0.240191 0.239804 0.240193 0.00000 -2.72905846e+00 4.19008431e-01 4.10292273e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9366 1.0650 0.0010 7.0179 -90.6156 -68.9253 -76.3746 7.0092 0.0008 -0.0018 -11.9771 9.7132 2.2639 7.0092 0.0008 -0.0018 -172.1217 15.0373 -0.0225 -8.7469 -19.3393 0.0311 9.7965 -2.4012 -0.0085 0.0059 -4297.5211 -455.4352 -81.1240 195.3340 0.2525 -10.6242 0.0266 0.2766 0.0331 -809.6787 -691.6204 -102.8403 -0.0111 0.1023 -3.6871 0 -640.0656624 6.609E-9 7.164E-5 -8.904644,7.2215158,1.6831282,5.2111939,0.0006226,-0.0013233 C01 [X(C7H8N4O2)] -2.7290585 0.4190084 0.0004103 @ -0.000035458 -0.000021699 0.000012949 -0.000047591 0.000050356 0.000012573 0.000109604 0.000232873 -0.000001002 0.000137302 -0.000038348 -0.000036215 -0.000203993 -0.000292118 -0.000000435 0.000186304 0.000108430 0.000001434 -0.000076510 0.000019913 0.000000727 0.000096282 0.000008934 0.000008529 0.000031535 0.000053876 -0.000001351 0.000007482 -0.000103452 0.000000368 -0.000047480 -0.000002086 0.000001856 -0.000073812 -0.000039321 0.000001566 -0.000040836 -0.000089012 -0.000000791 -0.000009159 0.000007065 -0.000000824 0.000002515 0.000003191 -0.000000408 0.000012326 0.000012043 -0.000000035 0.000000492 -0.000014401 0.000000131 -0.000031529 0.000052248 0.000001162 0.000001185 0.000016299 -0.000013777 -0.000019998 0.000018409 0.000000029 0.000001339 0.000016799 0.000013512 172.10049999999995 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000094508 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000094508-Freq.chk nprocshared=8 mem=31GB #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 000094508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000288 0.000071 0.001188 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.180047e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.1772752781 146 344 146 47 47 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 21 21 21 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 0 172.10049999999995 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284543 0.000000 6.384538 6.397513 0.000000 1.295311 1.294917 5.677776 0.000000 7.393771 7.038406 1.380506 6.525251 0.000000 8.548437 8.316832 2.211377 7.748786 1.301295 0.000000 5.021639 5.020734 1.399008 4.279175 2.423434 3.527012 0.000000 2.374601 2.374504 4.206416 1.471400 5.082107 6.288475 2.807775 0.000000 4.175622 4.802098 2.427632 3.770967 3.706669 4.633257 1.425187 2.428130 0.000000 4.808878 4.179797 2.464129 3.776796 2.861983 4.150833 1.425466 2.434864 2.468536 0.000000 2.774040 3.651484 3.713901 2.489610 4.873424 5.920100 2.451381 1.414230 1.402158 2.843559 0.000000 3.654294 2.778520 3.733375 2.492839 4.262774 5.547728 2.445001 1.415436 2.832751 1.401680 2.466959 0.000000 9.692773 9.185968 3.557013 8.779501 2.312178 1.488469 4.734305 7.358964 5.972897 5.031250 7.181647 6.417515 0.000000 4.834557 5.773856 2.655650 4.654038 4.034723 4.701608 2.189276 3.424286 1.096133 3.461277 2.166986 3.928868 6.145360 0.000000 5.783946 4.849160 2.700888 4.665559 2.530069 3.810193 2.178720 3.433175 3.452609 1.091857 3.935253 2.175506 4.399459 4.356294 0.000000 2.428946 3.974706 4.607492 2.688709 5.848305 6.815634 3.452853 2.169871 2.182807 3.936067 1.092898 3.447624 8.138330 2.519246 5.027866 0.000000 3.975343 2.431309 4.637966 2.689147 4.943812 6.245092 3.446940 2.168450 3.925463 2.180078 3.445890 1.093166 6.931154 5.021593 2.532106 4.331415 0.000000 6.805906 7.111490 1.031971 6.261863 2.066773 2.338066 2.128382 4.811770 2.645025 3.403938 4.041481 4.570271 3.820577 2.427527 3.729884 4.763192 5.542145 0.000000 9.774093 9.117930 3.921270 8.802962 2.633498 2.155029 4.952985 7.426597 6.247812 5.061454 7.374261 6.398087 1.106348 6.520706 4.326901 8.364393 6.812482 4.316650 0.000000 10.606137 10.213666 4.310442 9.748256 3.224340 2.100194 5.596439 8.306234 6.733421 6.039666 8.012549 7.436938 1.100007 6.759598 5.469102 8.915826 7.996348 4.346259 1.798373 0.000000 9.774085 9.117997 3.921237 8.802958 2.633481 2.155029 4.952961 7.426587 6.247716 5.061525 7.374185 6.398146 1.106348 6.520549 4.327065 8.364284 6.812591 4.316608 1.790152 1.798376 0.000000 C7H8N4O2 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 0 172.10049999999995 AuxInfo=1/0/N:13,9,10,11,12,7,8,6,3,5,4,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,12.1,13.1/rA:21O1O1NNN2N2C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s3;s4;s7;s7;s8s9;s8s10;s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9901616 0.2982811 0.2716962 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= 4465 NPrTT= 23302 LenC2= 3973 LenP2D= 13748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.740959187294 -639.851105133839 -0.110145946545 -639.988437491129 -0.137332357290 -639.462574554382 0.525862936747 -639.998355058601 -0.535780504219 -640.035434643308 -0.037079584707 -640.013205404253 0.022229239055 -640.053873947155 -0.040668542903 -640.065624524893 -0.011750577738 -640.065722505377 -0.000097980484 -640.065737163900 -0.000014658523 -640.065740672702 -0.000003508801 -640.065667005068 0.000073667634 -640.065666890851 0.000000114217 -640.065667030395 -0.000000139544 -640.065667070086 -0.000000039691 -640.065667136219 -0.000000066133 -640.065667140644 -0.000000004425 -640.065667141412 -0.000000000767 -640.065667141470 -0.000000000058 -640.065667141475 -0.000000000005 -640.065667141 21 6.372712148620e+02 -2.931235583670e+03 9.357214263887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 1.32D+03 3.32D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 5.41D+02 6.25D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.18D+00 1.38D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 1.08D-03 6.44D-03. 54 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 3.22D-07 9.06D-05. 14 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 3.74D-11 8.76D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 5.71D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.495 1.169 114.228 0.001 0.000 47.998 596.989 -8.889 291.072 0.005 -0.001 70.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.400S 2017-06-21T07:08:30.000+02:00 -18.79072 -18.79060 -14.20254 -14.10199 -14.08812 -14.05234 -9.99234 -9.97169 -9.94349 -9.94241 -9.94146 -9.93528 -9.93490 -1.09886 -1.01232 -0.94324 -0.88210 -0.81482 -0.74855 -0.71500 -0.69851 -0.63607 -0.61261 -0.57066 -0.55252 -0.52251 -0.48502 -0.46794 -0.46038 -0.44710 -0.43459 -0.42670 -0.41774 -0.40999 -0.39626 -0.39254 -0.38040 -0.34933 -0.34810 -0.33334 -0.29030 -0.26473 -0.25619 -0.24936 -0.22996 -0.21845 -0.21796 -0.13245 -0.10056 -0.06831 -0.03280 0.04035 0.05925 0.07980 0.08105 0.09426 0.09991 0.11211 0.13288 0.13988 0.14555 0.15875 0.16483 0.16966 0.17452 0.19497 0.20728 0.22708 0.23285 0.23338 0.24782 0.25170 0.26501 0.30490 0.30656 0.30830 0.31655 0.32059 0.32553 0.33642 0.34192 0.35879 0.37727 0.37890 0.39192 0.40384 0.41469 0.42433 0.44714 0.45618 0.46363 0.48179 0.49977 0.52789 0.53012 0.54017 0.54237 0.57986 0.59461 0.60186 0.60726 0.63045 0.63938 0.67621 0.68122 0.68854 0.73505 0.74055 0.79627 0.82307 0.85434 0.87003 0.88980 0.89379 0.92142 0.93513 0.97749 1.01452 1.02307 1.03132 1.05620 1.08804 1.12053 1.16227 1.18907 1.24310 1.29473 1.34993 1.41557 1.43276 1.46583 1.54610 1.75220 22.23045 22.51274 22.52781 22.54172 22.59056 22.68054 22.73819 31.28365 31.35308 31.47598 31.49825 41.45607 41.56403 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 O O N N N N C C C C C C C H H H H H H H H -0.222043 -0.220066 -0.403555 0.019942 0.025880 -0.136279 0.491873 0.386417 -0.388495 -0.349160 -0.338017 -0.339038 -0.648989 0.236456 0.279557 0.287451 0.286994 0.310882 0.240192 0.239804 0.240193 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 O N N N N C C C C C C C -0.222043 -0.220066 -0.092672 0.019942 0.025880 -0.136279 0.491873 0.386417 -0.152040 -0.069603 -0.050566 -0.052044 0.071200 0.00000 -2.72520398e+00 4.43461602e-01 9.20540479e-05 2.69495155e+02 1.16932585e+00 1.14227813e+02 7.60089438e-04 -2.12672278e-04 4.79978971e+01 -166.9515 -9.1326 -8.9640 -0.0009 -0.0008 -0.0004 4.1885 47.9593 74.3769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -166.9511 47.9410 74.3747 87.9076 114.1223 160.2187 211.9400 280.3517 281.0747 322.0501 322.7523 417.2818 468.3359 500.4152 502.3546 565.9052 628.6886 657.1546 665.9331 704.3267 734.6770 775.3468 831.7859 848.1614 863.4367 980.9875 993.8840 999.2422 1010.4132 1044.5133 1069.4948 1097.2349 1115.1076 1160.2898 1177.4134 1225.2976 1263.4622 1299.9342 1351.5805 1370.7140 1398.0306 1421.5014 1437.3616 1463.7820 1468.8748 1475.2772 1512.4595 1592.2601 1617.7960 2975.0595 3062.1413 3121.4269 3138.4279 3175.7461 3185.2766 3195.1138 3393.7681 1.0934 5.8733 7.0033 4.7321 4.0417 6.7182 6.5963 9.6805 5.0439 4.1580 4.2401 3.0067 7.1585 3.1032 7.7243 4.3548 6.8942 7.5514 4.6602 1.2817 4.6666 8.7031 1.3131 5.1192 1.5810 1.3367 3.0057 1.3332 4.3332 1.3115 2.4882 3.1078 1.2736 2.1895 1.4872 5.2263 1.8671 1.3828 7.7535 2.7630 2.5139 2.0424 3.6117 1.2971 1.0458 1.8963 2.9574 6.9567 6.4177 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