Gaussian 09 GINC-KIMIK2031 CBGUSER 000013833 EM64L-G09RevD.01 20-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 162.08249999999998 1 1 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28140.inp" -scrdir="/scratch/" chk=000013833.chk nprocshared=4 mem=7GB #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 000013833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 7 7 7 8 8 8 10 10 10 11 12 8 9 9 11 22 7 11 17 6 12 9 13 14 10 15 16 18 19 20 12 21 1.4314 1.3665 1.2234 1.3879 0.973 1.4419 1.3785 1.0163 1.0827 1.4572 1.5064 1.0951 1.095 1.5138 1.0957 1.0957 1.0936 1.095 1.095 1.3432 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 11 4 4 4 9 9 13 1 1 1 10 10 15 1 1 2 8 8 8 18 18 19 3 3 4 5 5 11 1 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 22 11 17 17 9 13 14 13 14 14 10 15 16 15 16 16 2 7 7 18 19 20 19 20 20 4 12 12 11 21 21 115.5084 107.9706 126.1443 118.0311 115.8245 109.7247 109.997 109.9987 108.5144 108.5371 110.0363 109.0037 109.459 109.4555 109.7527 109.7512 109.4044 125.8389 108.7878 125.3733 110.9553 110.6073 110.6068 108.8491 108.8421 106.8661 116.832 120.2139 122.9541 120.6298 118.0949 121.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 6 6 5 5 12 12 22 22 -1 -2 180.0213 estimate D2E/DX2|estimate D2E/DX2 179.993 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 9 9 9 8 8 22 22 11 11 11 17 17 17 7 7 17 17 4 4 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 4 4 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 8 8 8 9 9 11 11 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 10 15 16 2 7 4 12 9 13 14 9 13 14 3 12 3 12 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 5 21 5 21 -179.9987 -59.9473 59.9538 -0.0048 -179.9946 179.9996 0.0068 -179.6566 -60.3518 61.0096 0.4588 119.7636 -118.875 0.074 -179.9335 179.9608 -0.0467 179.8684 -0.1214 59.6577 -120.3321 -59.905 120.1052 179.9959 -59.0993 59.1003 60.126 -178.9692 -60.7696 -60.1393 60.7654 178.9651 -0.0272 179.9941 179.9805 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3754 LenP2D= 12755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00682 0.01130 0.01276 0.01512 0.01852 0.01974 0.02129 0.02331 0.02813 0.02840 0.04340 0.04515 0.05531 0.05559 0.05893 0.06173 0.06880 0.08908 0.10270 0.10998 0.12013 0.12672 0.13555 0.13772 0.15923 0.16000 0.16028 0.16233 0.16357 0.20751 0.21915 0.22102 0.22590 0.23248 0.24377 0.25280 0.25487 0.27469 0.29014 0.31446 0.32655 0.34164 0.34208 0.34239 0.34242 0.34255 0.34318 0.34404 0.35430 0.38827 0.43884 0.45600 0.49628 0.50100 0.52348 0.53767 0.55383 0.91406 1.29722 RFO step: Lambda=-4.94731394D-07. 1 2 0.00113033 0.00000066 0.00000058 0.00000050 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 A33 A34 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 2.88185 2.55310 2.38242 2.58021 1.87180 2.78609 2.51859 1.96946 2.21736 2.52466 2.90577 2.08677 2.08684 2.87138 2.08547 2.08547 2.08764 2.08347 2.08347 2.71288 2.06348 2.05182 2.03948 2.19076 1.94739 2.14504 1.82829 1.94632 1.94614 1.93287 1.93244 1.87865 1.86226 1.86488 1.86487 1.97887 1.97887 1.90647 2.22196 1.94868 2.11254 1.90186 1.94491 1.94490 1.88544 1.88544 1.89943 1.99605 2.17828 2.10885 2.12812 2.03008 2.12499 3.19337 3.14151 -3.14129 -1.01922 1.01984 -0.00088 -3.14099 3.14125 -0.00039 -3.14001 -1.04844 1.05222 0.00122 2.09279 -2.08974 -0.00031 3.14133 -3.14150 0.00014 3.14030 0.00008 1.03977 -2.10045 -1.04279 2.10018 -3.14155 -1.06267 1.06276 1.09351 -3.11080 -0.98537 -1.09344 0.98545 3.11087 -0.00029 3.14136 3.14126 -0.00028 0.00011 0.00018 -0.00002 0.00007 0.00006 0.00010 0.00001 0.00003 0.00025 -0.00010 0.00015 0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 0.00013 0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00004 0.00011 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00006 0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00007 -0.00003 0.00001 -0.00011 0.00010 0.00011 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00001 -0.00008 -0.00010 -0.00009 0.00004 0.00003 -0.00001 0.00019 -0.00014 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00000 -0.00012 0.00001 0.00002 -0.00003 0.00009 -0.00006 -0.00006 -0.00002 0.00000 0.00004 0.00011 0.00011 0.00010 -0.00010 -0.00009 -0.00010 -0.00004 -0.00002 0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00013 -0.00001 -0.00013 -0.00010 0.00002 0.00008 0.00046 0.00039 -0.00001 0.00000 -0.00001 0.00053 -0.00061 0.00000 0.00000 0.00010 0.00010 0.00007 0.00002 0.00002 -0.00001 -0.00004 -0.00004 0.00005 0.00005 0.00039 -0.00067 0.00041 -0.00065 0.00038 -0.00068 0.00000 0.00001 -0.00001 -0.00015 -0.00015 -0.00016 0.00015 0.00016 0.00014 0.00001 -0.00001 0.00001 0.00000 0.00034 0.00042 0.00002 0.00018 0.00021 0.00021 0.00001 0.00003 0.00001 -0.00004 0.00050 0.00007 0.00005 0.00008 0.00011 0.00011 0.00012 0.00004 0.00004 0.00016 0.00009 -0.00009 0.00039 -0.00019 -0.00005 0.00024 0.00049 0.00003 0.00011 -0.00009 0.00000 -0.00052 -0.00004 0.00016 0.00016 0.00004 0.00004 -0.00032 -0.00013 -0.00027 0.00039 -0.00012 -0.00009 -0.00009 0.00007 0.00007 0.00017 -0.00027 0.00020 0.00007 0.00013 -0.00065 0.00052 0.00058 -0.00032 0.00000 0.00011 -0.00010 0.00018 -0.00004 0.00002 0.00001 -0.00038 -0.00017 -0.00074 -0.00034 -0.00013 -0.00070 0.00000 0.00001 -0.00004 -0.00004 0.00017 -0.00003 -0.00011 -0.00031 0.00060 0.00039 0.00002 -0.00003 0.00006 -0.00018 -0.00022 -0.00014 0.00021 0.00016 0.00025 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00041 -0.00007 0.00009 0.00012 0.00025 0.00005 0.00002 0.00020 -0.00018 0.00042 0.00005 0.00004 0.00008 0.00011 0.00011 0.00010 0.00000 0.00000 0.00023 0.00006 -0.00008 0.00027 -0.00018 -0.00003 0.00021 0.00058 -0.00003 0.00005 -0.00010 0.00000 -0.00048 0.00007 0.00027 0.00026 -0.00006 -0.00006 -0.00043 -0.00016 -0.00029 0.00045 -0.00009 -0.00012 -0.00012 0.00008 0.00008 0.00018 -0.00013 0.00019 -0.00006 0.00003 -0.00063 0.00060 0.00104 0.00007 -0.00001 0.00011 -0.00012 0.00071 -0.00065 0.00001 0.00001 -0.00029 -0.00007 -0.00067 -0.00032 -0.00011 -0.00071 -0.00003 -0.00003 0.00001 0.00001 0.00056 -0.00070 0.00030 -0.00096 0.00097 -0.00029 0.00002 -0.00002 0.00005 -0.00033 -0.00037 -0.00030 0.00035 0.00032 0.00039 0.00002 0.00001 0.00001 0.00000 2.88183 2.55352 2.38236 2.58030 1.87193 2.78633 2.51863 1.96948 2.21756 2.52448 2.90619 2.08682 2.08688 2.87146 2.08558 2.08558 2.08774 2.08347 2.08347 2.71310 2.06354 2.05173 2.03975 2.19058 1.94736 2.14525 1.82888 1.94629 1.94619 1.93277 1.93244 1.87817 1.86234 1.86515 1.86514 1.97881 1.97881 1.90604 2.22180 1.94840 2.11299 1.90177 1.94479 1.94478 1.88551 1.88552 1.89961 1.99592 2.17847 2.10879 2.12815 2.02945 2.12559 3.19441 3.14158 -3.14129 -1.01911 1.01973 -0.00017 3.14155 3.14126 -0.00038 -3.14030 -1.04851 1.05155 0.00090 2.09268 -2.09044 -0.00034 3.14130 -3.14149 0.00015 3.14086 -0.00062 1.04007 -2.10141 -1.04182 2.09989 -3.14153 -1.06269 1.06281 1.09318 -3.11116 -0.98567 -1.09308 0.98576 3.11126 -0.00027 3.14137 3.14127 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000056 0.003792 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.326175e-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 1 2 3 3 4 4 4 5 5 7 7 7 8 8 8 10 10 10 11 12 8 9 9 11 22 7 11 17 6 12 9 13 14 10 15 16 18 19 20 12 21 1.525 1.351 1.2607 1.3654 0.9905 1.4743 1.3328 1.0422 1.1734 1.336 1.5377 1.1043 1.1043 1.5195 1.1036 1.1036 1.1047 1.1025 1.1025 1.4356 1.0919 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 8 11 7 7 11 4 4 4 9 9 13 1 1 1 10 10 15 1 1 2 8 8 8 18 18 19 3 3 4 5 5 11 1 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 22 11 17 17 9 13 14 13 14 14 10 15 16 15 16 16 2 7 7 18 19 20 19 20 20 4 12 12 11 21 21 117.5603 116.8537 125.5213 111.5772 122.9015 104.7535 111.5157 111.5058 110.7455 110.7207 107.6387 106.6999 106.8498 106.8493 113.381 113.3808 109.2326 127.3089 111.6513 121.0397 108.9684 111.435 111.4346 108.0277 108.0277 108.8294 114.3653 124.8063 120.8284 121.9324 116.3147 121.7528 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A33 6 5 12 22 -1 182.9668 -DE/DX|=|0.0001 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 9 9 9 8 8 22 22 11 11 11 17 17 17 7 7 17 17 4 4 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 4 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 8 8 8 9 9 11 11 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 10 15 16 2 7 4 12 9 13 14 9 13 14 3 12 3 12 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 5 21 5 -179.9824 -58.3971 58.4328 -0.0502 180.0347 179.9803 -0.0221 -179.9092 -60.0714 60.2878 0.07 119.9078 -119.733 -0.0176 179.9847 -179.9945 0.0078 179.9258 0.0046 59.5743 -120.3469 -59.7476 120.3312 -179.9975 -60.8864 60.8915 62.6535 -178.2354 -56.4574 -62.6492 56.4619 178.2399 -0.0165 179.9866 179.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306938 0.000000 5.125457 4.981395 0.000000 3.598312 2.725088 2.356643 0.000000 7.262652 6.291549 2.784574 3.721720 0.000000 8.249182 7.364744 3.478673 4.758618 1.082712 0.000000 2.337214 2.428921 2.856403 1.441865 4.947847 5.917195 0.000000 1.431420 2.715927 6.510017 4.775222 8.493909 9.514367 3.671399 0.000000 1.366545 1.223417 4.329324 2.411273 6.132687 7.162768 1.506376 2.366678 0.000000 2.398304 4.205346 7.424249 5.992946 9.658122 10.635484 4.718383 1.513828 3.662630 0.000000 4.832077 4.092753 1.387869 1.378550 2.433519 3.425277 2.514781 6.090481 3.747423 7.225725 0.000000 5.987913 4.853959 2.367831 2.391467 1.457178 2.539890 3.743031 7.149712 4.783414 8.383978 1.343208 0.000000 2.580374 3.112168 2.860066 2.087649 5.166681 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-0.02566 0.05568 0.05066 -0.08432 0.16746 -0.00024 -0.00709 -0.00004 -0.13265 0.05778 -0.06490 -0.00057 0.03248 -0.00010 0.04051 -0.00008 -0.00013 0.09701 0.08784 0.00008 0.00233 -0.00009 -0.00381 0.00003 0.00176 0.00007 0.00002 0.01157 0.01475 -0.00004 -0.00031 0.00024 0.01632 0.18366 0.04056 0.07627 0.04575 -0.00854 -0.01390 0.02036 -0.01997 0.02511 -0.02988 -0.01563 -0.00021 -0.08374 -0.00053 0.06838 0.00053 -0.07009 0.00033 0.01873 -0.00116 -0.03867 0.00052 0.07325 -0.09640 -0.00302 -0.00004 -0.00835 -0.02452 -0.03645 -0.00050 -0.01922 0.00074 -0.03453 0.02365 -0.16792 -0.11705 0.00113 -0.16942 0.00112 -0.26003 -0.03556 -0.17547 0.04388 0.00126 -0.04020 0.07439 0.00018 -0.24387 0.15407 0.00252 0.11524 -0.19759 -0.03267 0.11577 0.10943 -0.00063 0.06550 -0.82511 0.06382 0.63562 -0.21226 0.07786 -0.36049 -0.49289 -0.03785 0.23424 -0.00764 0.00515 -0.06712 -0.13061 -0.07600 0.15684 -0.00529 -0.07603 0.15709 0.38009 -0.52533 0.06403 -0.00480 -0.00764 0.00004 0.00070 0.00766 -0.00120 0.00751 0.00853 -0.00380 -0.02765 0.00148 0.00186 0.00083 -0.00004 0.00010 0.00089 0.00050 0.00089 -0.00010 0.00019 0.00060 0.00066 0.00012 0.00004 0.02383 -0.00671 -0.00279 0.00755 -0.01014 -0.00161 0.00915 0.01354 -0.03421 0.08458 -0.01672 -0.00140 -0.00003 -0.09268 0.02078 -0.02485 -0.00026 0.00899 0.00164 0.02461 -0.00004 -0.00001 0.05856 0.04511 0.00005 0.00352 -0.00010 -0.00848 0.00000 0.00813 0.00007 0.00008 0.02071 0.04897 -0.00004 -0.00210 -0.00127 0.28990 1.21611 0.50700 0.33336 0.38977 -0.14875 -0.03893 0.06225 -0.23040 0.40431 -0.45912 -0.25137 0.00352 -0.27506 -0.00067 0.37922 0.00387 -0.38432 0.00119 0.09034 -0.00641 -0.18548 -0.00064 0.27936 -0.56899 0.34233 -0.00499 0.43966 0.00370 -0.31472 0.00118 0.02875 -0.00126 -0.45294 -0.05722 0.00758 0.18717 -0.00335 -0.01085 -0.00034 0.09554 -0.00371 0.01298 0.03759 -0.00176 -0.18087 -0.36903 -0.00061 -0.17168 0.64336 -0.00174 -0.01630 0.32315 -0.06131 -0.61387 0.00894 -0.00164 0.00759 2.30061 -0.37542 -0.76852 -0.03962 0.25262 -0.49292 -0.74202 -0.06790 0.11307 -0.01043 0.01401 0.41525 0.10712 -0.06401 -0.31181 0.09317 0.54233 0.23439 -0.22857 0.25545 -0.00520 -0.00197 -0.03941 -0.00757 0.00017 -0.01669 0.00197 -0.01608 -0.04682 0.03320 -0.02717 -0.00526 0.00247 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 O 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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 1.13232 0.85931 0.95101 0.87533 0.99900 1.20077 1.25043 0.11850 0.37399 0.45135 1.13250 0.85917 0.97705 0.84854 1.30320 1.07007 1.01917 0.43934 0.18995 0.37163 1.13234 0.85935 0.95987 0.89193 1.10923 1.04001 1.30341 0.28075 0.26917 0.49715 1.15910 0.83120 0.82718 0.70770 0.94280 1.02124 1.15702 0.08010 0.18801 0.43463 1.15954 0.83053 0.89681 0.51643 1.03829 0.97315 1.00535 -0.00151 0.22939 0.28695 1.16056 0.82928 0.97191 0.88203 1.00110 0.74872 0.91240 0.09631 0.10241 0.15692 1.17418 0.81418 0.73861 0.66572 0.78474 0.90841 1.00494 0.03422 0.09102 0.22727 1.17432 0.81424 0.75121 0.58461 0.72325 0.90572 0.99419 0.00268 0.09318 0.20271 1.17449 0.81404 0.80327 0.19173 0.87038 0.86903 0.75060 0.05757 0.07821 0.15418 1.17417 0.81435 0.72603 0.68073 0.89670 0.90104 0.94573 0.15354 0.16381 0.21393 1.17446 0.81433 0.79775 0.12908 0.92209 0.80445 0.80004 -0.01349 -0.02051 0.15038 1.17406 0.81457 0.73669 0.43574 0.69132 0.96184 1.02898 0.03815 0.13960 0.26852 0.50434 0.19238 0.50447 0.19216 0.51613 0.24153 0.51611 0.24160 0.47886 0.14440 0.50874 0.25365 0.51143 0.25376 0.51143 0.25374 0.49411 0.18822 0.48945 0.12109 7.9006 -0.0730 0.0100 7.9009 -2.8396 -65.9486 -66.9713 3.2267 -0.0044 0.0308 42.4136 -20.6954 -21.7182 3.2267 -0.0044 0.0308 84.3447 1.8790 0.0117 41.9243 3.3876 -0.2094 8.8310 -0.8700 0.0200 0.0179 -3197.5668 -327.1101 -78.7119 -4.8098 0.2332 2.2659 0.1342 -0.2386 -0.0726 -739.7795 -743.4090 -66.0435 0.1095 -0.1021 -8.5719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340838 0.000000 5.118085 4.779293 0.000000 3.606380 2.586376 2.267617 0.000000 7.222371 5.961463 2.921621 3.629398 0.000000 8.336488 7.133972 3.722884 4.767358 1.173375 0.000000 2.392222 2.439882 2.753018 1.474334 4.919202 5.996563 0.000000 1.525007 2.842312 6.575804 4.846640 8.467466 9.613409 3.823602 0.000000 1.351045 1.260724 4.231625 2.385944 6.011171 7.153259 1.537666 2.461209 0.000000 2.442574 4.313492 7.486883 6.042120 9.663773 10.778933 4.813267 1.519469 3.705438 0.000000 4.829828 3.896231 1.365390 1.332778 2.423774 3.508567 2.496650 6.143308 3.685750 7.271677 0.000000 6.011600 4.633034 2.482524 2.407958 1.335995 2.508533 3.804487 7.194234 4.753615 8.441349 1.435592 0.000000 2.687307 3.164030 2.782627 2.141794 5.191654 6.196212 1.104272 4.140029 2.187866 4.934565 2.856943 4.204964 0.000000 2.688206 3.163696 2.785004 2.141700 5.192809 6.197526 1.104309 4.140905 2.187581 4.935836 2.858087 4.205732 1.782678 0.000000 2.125842 2.782436 6.830026 4.972103 8.516382 9.671661 4.128305 1.103582 2.706508 2.203991 6.278791 7.222749 4.690391 4.335655 0.000000 2.125836 2.782332 6.828436 4.971425 8.514581 9.669695 4.128061 1.103581 2.706749 2.203988 6.277444 7.221236 4.334879 4.690959 1.799483 0.000000 3.654294 1.974355 3.248342 1.042191 3.988811 5.161898 2.095224 4.635138 2.308026 5.988930 2.090807 2.658764 2.847261 2.846260 4.630921 4.630665 0.000000 3.412429 4.968633 8.516830 6.950008 10.579151 11.713198 5.804630 2.149529 4.570951 1.104734 8.218674 9.323003 5.963735 5.964958 2.551765 2.551733 6.783843 0.000000 2.701960 4.727790 7.461981 6.201638 9.766806 10.852747 4.903012 2.179170 3.985015 1.102527 7.365684 8.590980 4.773748 5.098924 3.119077 2.549854 6.254895 1.786025 0.000000 2.701997 4.727859 7.463479 6.202213 9.768407 10.854530 4.903258 2.179164 3.984877 1.102526 7.366866 8.592279 5.097710 4.775291 2.549825 3.119071 6.255106 1.786026 1.793259 0.000000 6.133527 4.392941 3.461621 2.701888 2.066553 3.129546 4.176219 7.141244 4.802155 8.497467 2.214313 1.091947 4.695390 4.695570 7.074100 7.072799 2.511043 9.290741 8.726121 8.727196 0.000000 6.102296 5.720017 0.990516 3.159561 2.597565 3.124429 3.743259 7.565406 5.218426 8.456367 2.016741 2.648744 3.709646 3.712287 7.812296 7.810351 4.072857 9.494614 8.405762 8.407612 3.730186 0.000000 4.1074355 0.2783322 0.2619803 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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3754 LenP2D= 12727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 135 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.197975284142 -622.974461627277 0.223513656865 -621.913574150048 1.060887477229 -623.122294572407 -1.208720422359 -623.383648688542 -0.261354116135 -623.393884876572 -0.010236188031 -623.461132199827 -0.067247323255 -623.464133897786 -0.003001697959 -623.464597302960 -0.000463405174 -623.464806209360 -0.000208906400 -623.464835112251 -0.000028902891 -623.464836671352 -0.000001559101 -623.464843959428 -0.000007288076 -623.464848065959 -0.000004106531 -623.464909370179 -0.000061304220 -623.464909384751 -0.000000014571 -623.464909414939 -0.000000030188 -623.464909476266 -0.000000061327 -623.464909487551 -0.000000011285 -623.464909488172 -0.000000000621 -623.464909488274 -0.000000000102 -623.464909488299 -0.000000000025 -623.464909488 22 6.214775865493e+02 -2.774908963875e+03 8.644032659588e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10833536e+00 -2.87171693e-02 3.94364038e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027853363 -0.015586676 0.000118149 0.006121237 0.042216508 -0.000072532 -0.024889904 0.014299537 0.000085993 0.054200592 -0.005212197 -0.000070744 -0.275209415 0.107675184 0.000587015 0.215680395 -0.078820505 -0.000449257 0.002328753 -0.011548431 -0.000150131 -0.038663446 0.012910146 -0.000159496 -0.006251152 -0.031473811 0.000048931 0.004609022 -0.009238833 0.000043811 -0.075698660 -0.052610344 0.000057658 0.100751057 0.033503019 -0.000116830 -0.001070271 -0.008168959 -0.001946903 -0.001127294 -0.008241326 0.002159143 0.002011766 0.006542871 0.003330912 0.002029081 0.006502632 -0.003322064 -0.010105694 0.012453220 -0.000033994 -0.004357635 0.003532014 -0.000026542 -0.001691964 -0.002582583 -0.005771762 -0.001712947 -0.002554397 0.005778204 0.012145504 0.004527777 -0.000021885 0.013047614 -0.018124847 -0.000067678 0.275209415 0.050856727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -623.514255712339 -623.514344465123 -0.000088752784 -623.514338968812 0.000005496311 -623.514345496992 -0.000006528180 -623.514378797677 -0.000033300685 -623.514373562143 0.000005235534 -623.514378946555 -0.000005384412 -623.514379174845 -0.000000228291 -623.514379194040 -0.000000019195 -623.514379200068 -0.000000006028 -623.514379200262 -0.000000000193 -623.514379200284 -0.000000000023 -623.514379200293 -0.000000000009 -623.514379200 13 6.207539475413e+02 -2.764909675221e+03 8.600706093411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -19.013456 -18.946988 -18.909317 -14.342757 -14.305587 -14.234469 -10.239295 -10.178570 -10.156866 -10.114724 -10.073541 -9.992592 -1.237181 -1.209450 -1.155517 -1.084017 -1.063423 -0.995609 -0.880554 -0.823674 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2.212326 2.595386 2.770773 2.528947 3.294237 2.653691 2.606332 2.653627 3.044146 3.069603 2.689717 3.031232 2.745702 2.920035 2.815830 2.824872 3.088754 2.817887 2.553614 3.009337 2.462073 2.578745 2.648802 2.900093 2.925346 3.243069 3.306914 2.789780 3.648084 3.353352 5.035158 5.013838 5.279261 57.408267 57.407614 57.402384 57.389994 57.386671 57.383199 80.079873 80.072167 80.058835 105.848135 105.848993 105.842511 6.207539475413D+02 PT1100.700S 2017-04-20T16:52:12.000+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 O O O N N N C C C C C C H H H H H H H H H H -0.212024 -0.210621 -0.343214 -0.348973 0.065080 0.138361 -0.443290 -0.246115 0.236494 -0.670022 0.441412 -0.289464 0.303278 0.303372 0.242340 0.242289 0.376736 0.237606 0.234807 0.234824 0.317665 0.389460 1.00000 -14.23447 -10.23930 -10.17857 -10.15687 -10.11472 -10.07354 -9.99259 -1.23718 -1.20945 -1.15552 -1.08402 -1.06342 -0.99561 -0.88055 -0.82367 -0.78759 -0.76903 -0.70179 -0.69404 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 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 H 1S|2S|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 1.13241 0.85925 0.95633 0.88641 0.98665 1.19670 1.23211 0.13883 0.38722 0.44913 1.13255 0.85915 0.97546 0.86946 1.28843 1.05141 1.03212 0.45296 0.20813 0.39241 1.13226 0.85947 0.95221 0.88251 1.14112 1.03981 1.28995 0.32731 0.25228 0.49245 1.15914 0.83112 0.83268 0.70738 0.96163 1.03201 1.12165 0.05940 0.21443 0.41228 1.15950 0.83067 0.89703 0.50847 1.03454 0.96883 1.00691 -0.06240 0.28910 0.31233 1.16075 0.82925 0.98566 0.89232 0.93968 0.67087 0.97070 0.10609 0.12262 0.21514 1.17426 0.81420 0.73725 0.68581 0.76931 0.89316 0.99925 0.03840 0.08651 0.23576 1.17450 0.81415 0.75722 0.62086 0.69064 0.87518 0.99139 0.02075 0.09215 0.19846 1.17456 0.81407 0.80525 0.21164 0.85936 0.86462 0.73676 0.03834 0.06835 0.15860 1.17419 0.81438 0.72592 0.68983 0.88601 0.89869 0.94678 0.14376 0.16069 0.21492 1.17449 0.81438 0.79693 0.18245 0.91627 0.80064 0.78849 0.01006 -0.02362 0.14623 1.17402 0.81465 0.73855 0.42707 0.75322 0.95463 0.99213 0.03449 0.14056 0.25431 0.49990 0.19412 0.49990 0.19416 0.51143 0.23722 0.51143 0.23723 0.45671 0.14589 0.50339 0.25802 0.50702 0.25294 0.50702 0.25293 0.49197 0.18784 0.46349 0.11527 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 O O O N N N C C C C C C H H H H H H H H H H -0.225045 -0.262070 -0.369379 -0.331710 0.055019 0.106910 -0.433896 -0.235297 0.268454 -0.655170 0.393681 -0.283623 0.305987 0.305943 0.251344 0.251337 0.397406 0.238589 0.240044 0.240055 0.320189 0.421233 1.00000 1.95533296e+00 -2.79129713e-01 1.76939173e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9700 -0.7095 0.0045 5.0203 -7.3839 -63.0269 -67.2299 1.1826 0.0192 -0.0016 38.4963 -17.1467 -21.3497 1.1826 0.0192 -0.0016 -8.5886 -4.1389 -0.0729 42.7830 2.2208 -0.1084 4.9961 -2.1436 -0.0255 -0.0370 -3371.2140 -319.5244 -79.2275 -80.9108 -0.0575 -55.9364 0.1808 -0.6750 0.1283 -710.9035 -751.6460 -66.3381 -0.0396 -0.2278 -23.0370 0 -623.5143792 3.191E-9 7.905E-5 28.6210723,-12.748124,-15.8729483,0.8792078,0.014294,-0.0011576 C01 [X(C6H10N3O3)] 2.2543635 -0.2524612 0.0009758 @ -0.000064828 -0.000177861 0.000051354 -0.000062801 -0.000012508 0.000070596 -0.000063315 -0.000031611 -0.000000224 0.000131679 0.000032457 0.000004437 -0.000355312 0.000028483 0.000009135 0.000258050 -0.000006911 -0.000005542 0.000027899 -0.000027087 0.000082221 -0.000037622 -0.000023099 0.000006307 0.000086891 0.000208982 -0.000186615 -0.000009854 -0.000062168 0.000001871 -0.000023972 -0.000094360 0.000006643 0.000049784 0.000077481 -0.000002564 -0.000017639 -0.000029695 0.000005836 0.000004786 -0.000054656 -0.000020656 -0.000016611 0.000051466 0.000003366 -0.000011436 0.000051657 -0.000005344 -0.000031301 0.000017906 -0.000018474 -0.000026107 0.000030019 -0.000000672 0.000009664 0.000017888 -0.000009046 0.000009890 0.000018464 0.000008322 0.000096996 0.000032157 -0.000000600 0.000045158 -0.000047003 -0.000000352 162.08249999999998 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000013833 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.08249999999998 1 1 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10842.inp" -scrdir="/scratch/" chk=000013833-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 000013833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000351 0.000079 0.005788 0.002566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.325999e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.5707476936 140 328 140 45 45 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 22 22 22 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 0 162.08249999999998 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340838 0.000000 5.118084 4.779293 0.000000 3.606380 2.586376 2.267616 0.000000 7.222370 5.961463 2.921621 3.629397 0.000000 8.336488 7.133973 3.722884 4.767358 1.173375 0.000000 2.392221 2.439882 2.753018 1.474334 4.919202 5.996564 0.000000 1.525007 2.842313 6.575804 4.846641 8.467467 9.613410 3.823603 0.000000 1.351044 1.260725 4.231624 2.385945 6.011171 7.153259 1.537666 2.461209 0.000000 2.442574 4.313492 7.486882 6.042120 9.663773 10.778933 4.813267 1.519468 3.705438 0.000000 4.829827 3.896230 1.365390 1.332778 2.423774 3.508568 2.496650 6.143308 3.685750 7.271677 0.000000 6.011599 4.633034 2.482524 2.407958 1.335995 2.508533 3.804486 7.194234 4.753615 8.441349 1.435592 0.000000 2.687306 3.164031 2.782627 2.141794 5.191654 6.196213 1.104272 4.140029 2.187866 4.934565 2.856943 4.204964 0.000000 2.688206 3.163696 2.785004 2.141701 5.192809 6.197526 1.104309 4.140905 2.187580 4.935835 2.858087 4.205732 1.782678 0.000000 2.125842 2.782436 6.830026 4.972103 8.516383 9.671661 4.128305 1.103582 2.706509 2.203991 6.278791 7.222749 4.690391 4.335654 0.000000 2.125836 2.782333 6.828436 4.971425 8.514581 9.669696 4.128061 1.103582 2.706750 2.203988 6.277444 7.221236 4.334879 4.690960 1.799484 0.000000 3.654294 1.974355 3.248341 1.042191 3.988811 5.161898 2.095223 4.635138 2.308026 5.988930 2.090806 2.658763 2.847261 2.846260 4.630922 4.630666 0.000000 3.412429 4.968633 8.516830 6.950008 10.579151 11.713198 5.804630 2.149529 4.570951 1.104734 8.218674 9.323003 5.963734 5.964958 2.551764 2.551733 6.783843 0.000000 2.701960 4.727790 7.461981 6.201639 9.766806 10.852747 4.903012 2.179169 3.985015 1.102527 7.365684 8.590980 4.773748 5.098924 3.119077 2.549855 6.254895 1.786025 0.000000 2.701997 4.727859 7.463479 6.202213 9.768407 10.854530 4.903258 2.179164 3.984877 1.102526 7.366866 8.592279 5.097710 4.775290 2.549825 3.119071 6.255106 1.786026 1.793259 0.000000 6.133527 4.392941 3.461620 2.701887 2.066552 3.129546 4.176219 7.141244 4.802155 8.497467 2.214313 1.091947 4.695390 4.695570 7.074101 7.072799 2.511043 9.290741 8.726121 8.727197 0.000000 6.102296 5.720018 0.990517 3.159561 2.597565 3.124429 3.743259 7.565407 5.218426 8.456367 2.016741 2.648744 3.709647 3.712288 7.812297 7.810352 4.072857 9.494614 8.405762 8.407613 3.730186 0.000000 C6H10N3O3(1+) 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 0 162.08249999999998 AuxInfo=1/0/N:10,8,12,7,11,9,6,4,5,3,2,1/CRV:3.3,5.3,6.3,7.1,9.2,11.1/rA:22OO1ONN2N1CCC3CC3C3HHHHHHHHHH/rB:;;;;s5;s4;s1;s1s2s7;s8;s3s4;s5s11;s7;s7;s8;s8;s4;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.1074363 0.2783322 0.2619803 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= 4278 NPrTT= 22018 LenC2= 3754 LenP2D= 12727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 134 134 134 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.270233082730 -623.182711633179 0.087521449551 -623.016392556500 0.166319076679 -623.237776753017 -0.221384196517 -623.439759508602 -0.201982755586 -623.368961309132 0.070798199471 -623.485917978613 -0.116956669482 -623.512128064379 -0.026210085766 -623.514033318042 -0.001905253663 -623.514310529835 -0.000277211793 -623.514338520656 -0.000027990821 -623.514343554737 -0.000005034080 -623.514382757348 -0.000039202612 -623.514381502664 0.000001254685 -623.514382905029 -0.000001402365 -623.514382937830 -0.000000032801 -623.514382951654 -0.000000013824 -623.514382956584 -0.000000004930 -623.514382956895 -0.000000000311 -623.514382956905 -0.000000000009 -623.514382956906 -0.000000000001 -623.514382957 21 6.207539492396e+02 -2.764909714408e+03 8.600706345178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121574. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 5.74D+02 1.82D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 6.18D+02 5.66D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 1.22D+00 2.07D-01. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 3.64D-04 2.82D-03. 43 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 9.03D-08 5.76D-05. 8 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.02D-11 6.01D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.62D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.916 -1.727 81.450 0.043 -0.001 51.755 388.845 9.561 160.330 0.189 0.003 77.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.600S 2017-04-20T16:54:36.000+02:00 -19.01346 -18.94699 -18.90932 -14.34276 -14.30559 -14.23447 -10.23929 -10.17857 -10.15687 -10.11472 -10.07354 -9.99259 -1.23718 -1.20945 -1.15552 -1.08402 -1.06342 -0.99561 -0.88055 -0.82367 -0.78758 -0.76903 -0.70179 -0.69404 -0.67720 -0.63791 -0.63687 -0.60733 -0.60383 -0.58647 -0.57919 -0.57842 -0.56829 -0.53927 -0.53688 -0.52111 -0.48968 -0.47003 -0.45306 -0.45177 -0.42793 -0.42581 -0.40171 -0.39123 -0.38272 -0.30579 -0.27488 -0.18870 -0.17420 -0.16036 -0.10731 -0.08355 -0.07397 -0.06540 -0.04665 -0.01851 -0.01369 0.00956 0.01776 0.02129 0.03673 0.04526 0.05852 0.06209 0.06800 0.08047 0.08318 0.09264 0.09786 0.11972 0.12482 0.14177 0.14606 0.17560 0.17561 0.18270 0.18692 0.19597 0.20063 0.20661 0.21883 0.24047 0.25646 0.26209 0.26351 0.29410 0.29833 0.32111 0.34214 0.34754 0.35288 0.37993 0.39309 0.44414 0.45240 0.46877 0.51239 0.52395 0.54249 0.58225 0.59748 0.64079 0.66242 0.67506 0.68127 0.70703 0.71854 0.73425 0.75845 0.79775 0.81663 0.84888 0.89999 0.92981 0.96207 0.96807 0.98334 0.98862 1.00999 1.02022 1.11457 1.15125 1.16097 1.17853 1.28948 1.48957 1.51427 1.60056 22.09084 22.24472 22.37492 22.37941 22.43104 22.51684 31.01923 31.29469 31.30628 41.28055 41.36827 41.38951 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 O O O N N N C C C C C C H H H H H H H H H H -0.225048 -0.262068 -0.369385 -0.331687 0.055029 0.106905 -0.433886 -0.235283 0.268449 -0.655184 0.393673 -0.283623 0.305981 0.305936 0.251341 0.251334 0.397408 0.238593 0.240047 0.240058 0.320181 0.421230 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.225048 -0.262068 0.051845 0.065721 0.055029 0.106905 0.178032 0.267391 0.268449 0.063514 0.393673 0.036558 1.00000 2.24729658e+00 3.09326539e-01 1.66329155e-04 1.89916021e+02 -1.72671881e+00 8.14504197e+01 4.30513298e-02 -7.82178918e-04 5.17552851e+01 -1.9185 -0.0011 -0.0008 -0.0005 4.5941 12.5438 30.0892 47.1960 62.8804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6017 46.8344 62.8716 71.8535 95.3753 136.8685 143.4724 192.9263 195.5631 240.7880 247.0713 322.3241 361.4598 389.0096 422.7067 486.9304 520.2566 546.7852 585.1526 648.0375 696.2139 735.3313 783.5093 798.0493 847.5110 898.8360 923.0360 980.9341 1000.2180 1054.2205 1116.4725 1132.5216 1143.4935 1169.8973 1191.5983 1228.1273 1250.3519 1252.7118 1332.5346 1365.5563 1409.6345 1424.4574 1452.7683 1463.0005 1464.1210 1468.7239 1481.3880 1624.0669 1651.9820 2068.1308 3006.3465 3025.3625 3030.2450 3084.8695 3095.3853 3102.1908 3124.0017 3182.0349 3267.1800 3578.4591 4.9312 2.6054 5.6747 3.9615 4.8823 5.8383 2.3440 6.4141 2.1920 5.9241 1.3194 7.3099 3.6259 1.3098 6.9448 4.1283 5.0032 2.9112 2.1389 6.5619 3.0270 4.5785 4.4839 1.1009 1.1208 6.5324 4.7441 2.0419 2.0296 5.9921 2.2963 1.4438 1.3587 2.5215 1.0935 2.6398 1.3088 1.1375 1.6002 1.6124 1.2458 1.7720 2.2022 1.5191 1.0382 1.0822 1.0644 6.6776 6.7556 13.3865 1.0367 1.0594 1.0583 1.1038 1.1072 1.0981 1.1048 1.0905 1.0794 1.0683 0.0025 0.0034 0.0132 0.0121 0.0262 0.0644 0.0284 0.1407 0.0494 0.2024 0.0475 0.4475 0.2791 0.1168 0.7311 0.5767 0.7979 0.5128 0.4315 1.6236 0.8645 1.4586 1.6218 0.4131 0.4743 3.1094 2.3815 1.1576 1.1963 3.9236 1.6864 1.0911 1.0467 2.0333 0.9148 2.3459 1.2055 1.0517 1.6741 1.7714 1.4586 2.1184 2.7384 1.9156 1.3112 1.3754 1.3762 10.3772 10.8623 33.7344 5.5205 5.7129 5.7253 6.1890 6.2504 6.2266 6.3528 6.5054 6.7887 8.0598 0.1717 2.0295 1.5355 17.0395 0.1598 6.0770 0.6509 22.8489 27.4318 0.7068 3.4231 35.0306 11.1170 127.1008 8.3167 1.4522 10.2882 1.9294 21.1861 14.2047 16.2992 8.8369 56.7284 4.8153 172.9831 57.9322 28.4337 0.2100 84.3452 31.6515 3.5664 8.3640 158.9924 27.9977 1.6807 407.0041 168.6931 0.6278 69.1475 17.1216 28.4035 14.6948 178.5008 159.7058 16.8584 2.7403 16.8344 204.4008 691.7184 355.0105 6.4428 1.0407 8.4325 0.0322 0.8808 12.9302 29.1158 25.0135 566.7968 82.6305 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 0.29 0.00 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 -0.03 0.02 0.08 -0.28 -0.02 -0.08 -0.28 -0.12 0.05 0.05 0.12 -0.05 0.05 0.00 0.00 -0.16 0.00 0.00 0.40 0.12 -0.05 0.34 -0.12 0.05 0.34 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 -0.16 0.05 -0.01 -0.01 -0.05 0.01 -0.01 0.08 -0.23 0.34 -0.08 0.23 0.34 0.00 0.00 -0.13 0.00 0.00 -0.09 -0.06 0.24 -0.35 0.06 -0.24 -0.35 0.00 0.00 -0.34 0.00 0.00 0.02 0.04 -0.03 0.00 -0.09 -0.13 0.00 -0.10 -0.10 0.00 0.02 -0.18 0.00 0.04 0.14 0.00 0.00 0.31 0.00 0.02 -0.18 0.00 -0.05 0.13 0.00 -0.01 -0.13 0.00 0.08 0.29 0.00 0.00 -0.12 0.00 0.08 -0.02 0.00 0.04 -0.17 0.00 0.04 -0.17 0.00 -0.14 0.13 0.00 -0.14 0.13 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