Gaussian 09 GINC-KIMIK2156 CBGUSER 000123648 EM64L-G09RevD.01 27-Aug-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 194.1441999999999 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6478.inp" -scrdir="/scratch/" chk=000123648.chk nprocshared=12 mem=21GB #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 000123648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 11 17 13 18 13 6 6 8 8 9 13 10 11 14 12 15 12 16 1.7822 1.3413 1.3629 0.9809 1.2274 1.2535 1.2534 1.4227 1.3949 1.3949 1.458 1.395 1.3949 1.0883 1.3948 1.0871 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 4 4 5 8 8 9 6 6 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 5 8 8 9 13 13 7 10 10 11 14 14 12 15 15 9 12 12 11 16 16 3 7 7 97.4669 111.7929 122.252 118.8759 118.8721 119.994 121.5432 118.4628 121.1127 118.8905 119.9968 120.0093 119.6494 120.3413 120.0042 122.2526 117.7432 120.0392 119.9641 119.9967 119.9989 118.7266 121.2745 121.673 114.1158 124.2112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 14 14 8 8 15 15 1 1 9 9 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 12 3 7 7 10 7 10 6 10 6 10 11 14 11 14 2 3 2 3 12 15 12 15 1 12 1 12 11 16 11 16 10 16 10 16 -179.8951 0.1081 0.045 -179.9692 -179.9947 -0.0018 -0.0067 179.9863 179.9882 -0.0047 -0.0157 179.9915 -0.0096 179.9955 179.9941 -0.0008 90.0172 -89.9974 -89.9866 89.9988 -179.974 0.0072 0.019 -179.9998 -179.9872 0.0096 0.0077 -179.9955 -0.019 179.9848 179.9989 0.0028 -179.9985 -0.0024 0.0047 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 22023 LenC2= 3909 LenP2D= 13616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.97D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00613 0.01462 0.01899 0.01941 0.01999 0.02135 0.02148 0.02157 0.02158 0.02175 0.02276 0.03765 0.05505 0.09578 0.13515 0.15930 0.15980 0.16008 0.16093 0.20411 0.21665 0.22608 0.23741 0.24848 0.25136 0.25163 0.26019 0.26230 0.26682 0.27894 0.34931 0.35017 0.35122 0.35465 0.39170 0.40753 0.42848 0.43385 0.44603 0.46836 0.47010 0.50362 0.52278 0.58250 0.78529 0.79538 0.88899 RFO step: Lambda=-2.80290595D-08. 1 2 3 0.00160158 0.00000256 0.00000000 0.00000193 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44070 2.61575 2.63310 1.88076 2.35924 2.44122 2.44124 2.79128 2.68096 2.66325 2.84296 2.66464 2.68031 2.06843 2.65646 2.06587 2.67898 2.06957 1.68856 1.91734 2.16994 2.05680 2.05575 2.06992 2.17124 2.04116 2.11147 2.05435 2.11466 2.10664 2.07048 2.10601 2.09060 2.07599 2.11645 2.04388 2.14833 2.09096 2.09270 2.08250 2.10785 2.15690 1.94088 2.17996 3.12690 -0.00896 0.15548 -3.09335 -2.79029 0.42929 0.38964 -2.67397 -3.01644 0.04446 0.17108 -3.05120 -0.02717 3.12476 3.07191 -0.05934 0.93349 -2.31704 -2.16286 0.86979 3.03689 -0.08619 -0.02657 3.13353 3.13965 -0.00748 -0.01250 3.12356 -0.00909 -3.13253 3.11356 -0.00989 -3.12155 0.00163 0.02593 -3.13408 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00007 -0.00002 0.00004 0.00002 -0.00005 0.00010 0.00000 0.00004 -0.00010 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00005 -0.00003 0.00012 -0.00011 0.00008 -0.00012 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00010 -0.00010 -0.00017 -0.00018 0.00018 0.00020 0.00208 0.00237 0.00226 0.00255 0.00039 0.00008 0.00090 0.00059 -0.00005 -0.00004 -0.00051 -0.00051 -0.00379 -0.00376 -0.00329 -0.00327 -0.00034 -0.00036 -0.00005 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 0.00006 -0.00001 0.00007 0.00009 0.00000 0.00007 -0.00002 0.00008 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00010 -0.00001 0.00007 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00005 0.00006 0.00010 -0.00005 -0.00004 -0.00003 0.00008 -0.00005 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00006 0.00080 0.00032 0.00041 0.00041 -0.00017 -0.00006 -0.00021 -0.00010 0.00006 -0.00006 -0.00010 -0.00022 -0.00007 -0.00016 0.00008 -0.00001 0.00016 0.00016 0.00001 0.00000 -0.00016 0.00018 -0.00005 0.00030 -0.00016 0.00030 -0.00006 0.00039 0.00028 0.00035 -0.00007 -0.00001 0.00008 0.00001 -0.00040 -0.00047 0.00012 -0.00001 -0.00008 -0.00002 0.00007 0.00002 -0.00010 0.00020 -0.00001 0.00010 -0.00008 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00007 0.00008 -0.00009 0.00001 -0.00006 0.00021 -0.00016 0.00006 -0.00013 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00006 0.00002 0.00004 -0.00003 0.00002 0.00001 0.00005 0.00011 -0.00015 0.00063 0.00014 0.00060 0.00061 0.00191 0.00231 0.00205 0.00245 0.00045 0.00003 0.00080 0.00037 -0.00011 -0.00020 -0.00042 -0.00052 -0.00363 -0.00360 -0.00329 -0.00326 -0.00050 -0.00018 -0.00010 0.00023 -0.00021 0.00027 -0.00011 0.00036 0.00025 0.00041 -0.00009 0.00007 0.00017 0.00001 -0.00034 -0.00049 3.44082 2.61574 2.63301 1.88074 2.35931 2.44123 2.44114 2.79148 2.68095 2.66335 2.84288 2.66468 2.68025 2.06843 2.65646 2.06586 2.67900 2.06956 1.68852 1.91741 2.17002 2.05671 2.05576 2.06986 2.17145 2.04101 2.11153 2.05423 2.11470 2.10666 2.07047 2.10601 2.09060 2.07593 2.11649 2.04383 2.14835 2.09100 2.09267 2.08251 2.10786 2.15695 1.94098 2.17981 3.12754 -0.00882 0.15608 -3.09274 -2.78838 0.43160 0.39169 -2.67152 -3.01599 0.04449 0.17188 -3.05083 -0.02728 3.12456 3.07149 -0.05986 0.92987 -2.32064 -2.16614 0.86653 3.03638 -0.08637 -0.02667 3.13376 3.13944 -0.00721 -0.01261 3.12392 -0.00883 -3.13213 3.11347 -0.00982 -3.12138 0.00164 0.02559 -3.13457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.005212 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.527074e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 11 17 13 18 13 6 6 8 8 9 13 10 11 14 12 15 12 16 1.8207 1.3842 1.3934 0.9953 1.2485 1.2918 1.2918 1.4771 1.4187 1.4093 1.5044 1.4101 1.4184 1.0946 1.4057 1.0932 1.4177 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 13 4 4 5 8 8 9 6 6 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 5 8 8 9 13 13 7 10 10 11 14 14 12 15 15 9 12 12 11 16 16 3 7 7 96.7473 109.8554 124.3284 117.846 117.7858 118.5978 124.403 116.9501 120.9784 117.7057 121.1613 120.7017 118.6299 120.6657 119.7825 118.9455 121.2634 117.1058 123.09 119.8034 119.9029 119.3182 120.7706 123.5812 111.204 124.9025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 14 14 8 8 15 15 1 1 9 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 12 3 7 7 10 7 10 6 10 6 10 11 14 11 14 2 3 2 3 12 15 12 15 1 12 1 12 11 16 11 16 10 16 10 179.1583 -0.5132 8.9086 -177.2358 -159.8717 24.5963 22.3248 -153.2073 -172.8295 2.5475 9.8022 -174.8208 -1.5568 179.0356 176.0075 -3.4002 53.4853 -132.7567 -123.9226 49.8354 174.0008 -4.9386 -1.5226 179.538 179.8885 -0.4286 -0.716 178.9669 -0.5206 -179.481 178.3936 -0.5667 -178.8515 0.0935 1.4855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1441999999999 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.814039 0.000000 5.883848 2.262974 0.000000 6.675688 4.640456 4.666526 0.000000 6.705058 2.903464 2.855773 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0.18528 0.07874 0.51358 0.21588 0.50864 0.19562 0.51730 0.23919 0.51365 0.36259 0.47511 0.13028 5.5879 0.1173 -1.4352 5.7705 -77.7051 -76.8926 -86.3859 13.5019 4.1463 4.8224 2.6227 3.4353 -6.0581 13.5019 4.1463 4.8224 -35.7423 -11.8466 1.2995 -20.6277 11.6356 -10.4579 -40.2491 11.2675 -14.3941 -13.4615 -2270.4056 -947.9650 -181.2632 222.9020 18.2343 123.4891 39.1409 -0.1265 0.0525 -555.2245 -462.8734 -206.2878 28.6446 36.0607 6.1455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.157434 0.000000 5.588678 2.329057 0.000000 6.822857 4.082812 5.320396 0.000000 6.776067 2.798119 3.498735 2.284724 0.000000 6.103148 3.076228 4.046318 1.291836 1.291847 0.000000 4.102382 2.391898 2.443626 3.646012 2.847319 2.520259 0.000000 4.631945 3.023921 3.628830 2.373433 2.372695 1.477081 1.418705 0.000000 2.771314 3.477722 3.022025 4.798424 4.219946 3.793059 1.409332 2.431672 0.000000 4.149296 4.328134 4.849015 2.784986 3.590471 2.471183 2.463998 1.410065 2.823622 0.000000 1.820742 4.666412 4.411684 5.022698 5.011592 4.284959 2.457470 2.812899 1.418361 2.443937 0.000000 2.853640 5.003561 5.164689 4.187022 4.757422 3.766238 2.842605 2.435880 2.453623 1.405738 1.417653 0.000000 5.238158 1.393375 1.248456 4.262976 2.748103 3.036669 1.504430 2.586094 2.484225 3.869123 3.804587 4.343280 0.000000 2.887297 3.704407 2.790949 5.759574 4.891626 4.672237 2.159299 3.419763 1.094566 3.918136 2.189395 3.450314 2.643985 0.000000 5.035371 5.041633 5.759713 2.446220 3.877800 2.651012 3.443545 2.162290 3.916461 1.093213 3.443957 2.183185 4.744228 5.010882 0.000000 3.028911 6.063450 6.243802 4.836662 5.699963 4.632348 3.937726 3.424750 3.451730 2.164064 2.190372 1.095169 5.438113 4.365319 2.509446 0.000000 1.384197 7.020972 6.685106 6.949169 7.307858 6.454015 4.870243 5.029212 3.724155 4.169289 2.413156 2.763698 6.189179 4.108591 4.821294 2.410245 0.000000 6.964645 0.995256 2.429027 4.814309 3.271122 3.828113 3.262581 3.950694 4.283618 5.291553 5.554341 5.967626 1.968261 4.334728 5.983410 7.037121 7.906037 0.000000 1.0944718 0.4825691 0.3532790 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 22023 LenC2= 3897 LenP2D= 13502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.76D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1022.15547607599 -1021.65850314782 0.496972928169 -1021.85454791493 -0.196044767115 -1021.61709080180 0.237457113137 -1022.51116714094 -0.894076339140 -1022.47983343473 0.031333706207 -1022.50212107317 -0.022287638443 -1022.52029680060 -0.018175727425 -1022.52248063899 -0.002183838391 -1022.52277151096 -0.000290871975 -1022.52278061782 -0.000009106860 -1022.52277298891 0.000007628913 -1022.52277083704 0.000002151872 -1022.52277339693 -0.000002559889 -1022.52277340162 -0.000000004690 -1022.52277342654 -0.000000024925 -1022.52277349774 -0.000000071199 -1022.52277349880 -0.000000001055 -1022.52277349884 -0.000000000038 -1022.52277349888 -0.000000000040 -1022.52277349887 0.000000000008 -1022.52277350 21 1.019784302590e+03 -4.132383191564e+03 1.228291697120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532713. IVT= 86962 IEndB= 86962 NGot= 2818572288 MDV= 2757693476 LenX= 2757693476 LenY= 2757671131 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19844988e+00 4.61334899e-02 -5.64665481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.007062066 -0.029380540 0.000352510 0.012410793 0.002721649 -0.027741907 -0.007318170 -0.018621532 0.034950519 -0.003302519 0.052387661 -0.000516024 -0.035668576 -0.039242290 -0.000019200 0.004115561 0.001698148 -0.001098449 0.010742000 -0.000681447 -0.007675890 0.020345982 0.003243613 0.000138422 -0.000373725 -0.010881260 0.000499116 0.011761892 0.013621166 0.000480084 0.010974923 0.002741812 0.000945258 -0.006728634 0.013721585 -0.000363497 -0.019401754 -0.004779482 -0.002568380 0.000219745 -0.004035153 -0.000277846 -0.007092584 0.002298379 0.000100461 0.003982302 0.003401670 -0.000147767 0.007522536 0.018004512 -0.000345239 -0.009251839 -0.006218489 0.003287830 0.052387661 0.014581180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1022.53868682387 -1022.53921236755 -0.000525543677 -1022.53919894999 0.000013417559 -1022.53921795640 -0.000019006410 -1022.53921821579 -0.000000259392 -1022.53914289263 0.000075323160 -1022.53913969730 0.000003195334 -1022.53914310421 -0.000003406914 -1022.53914308390 0.000000020311 -1022.53914316868 -0.000000084781 -1022.53914318138 -0.000000012705 -1022.53914318182 -0.000000000433 -1022.53914318187 -0.000000000057 -1022.53914318187 0.000000000008 -1022.53914318 14 1.018802967588e+03 -4.097372243246e+03 1.211470184509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532713. IVT= 86962 IEndB= 86962 NGot= 2818572288 MDV= 2757693476 LenX= 2757693476 LenY= 2757671131 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.133645 -18.825222 -18.809446 -18.808007 -18.785374 -14.219487 -10.062471 -9.994894 -9.992283 -9.975933 -9.959216 -9.958855 -9.958036 -7.735951 -5.759181 -5.753838 -5.744890 -1.117825 -1.034385 -0.962729 -0.955521 -0.845623 -0.783908 -0.743616 -0.720883 -0.656764 -0.626493 -0.583208 -0.562190 -0.510394 -0.489047 -0.480625 -0.470392 -0.450910 -0.441196 -0.431603 -0.427671 -0.409219 -0.391634 -0.378220 -0.373388 -0.348173 -0.338388 -0.307958 -0.294092 -0.282480 -0.271932 -0.264338 -0.251463 -0.246812 -0.233078 -0.146472 -0.100562 -0.072301 -0.049108 -0.041352 -0.004088 0.027733 0.049638 0.059171 0.094365 0.114065 0.125209 0.129639 0.141940 0.168974 0.186370 0.197636 0.217572 0.224988 0.236067 0.243964 0.256475 0.284758 0.304206 0.309327 0.313128 0.320028 0.333834 0.346805 0.360944 0.363447 0.370266 0.372228 0.392115 0.400709 0.412370 0.427749 0.434386 0.464232 0.473481 0.491488 0.527381 0.533359 0.539469 0.557210 0.572370 0.584891 0.596877 0.605428 0.614074 0.640153 0.655353 0.676288 0.681804 0.717136 0.734905 0.756495 0.789344 0.792328 0.823785 0.830215 0.857512 0.877297 0.884742 0.902650 0.939906 0.961489 0.984550 1.005861 1.046195 1.056160 1.128481 1.167000 1.263669 1.332725 1.398255 1.546425 1.567140 1.676617 1.739914 5.052929 5.098397 5.148637 7.357735 22.217442 22.458949 22.518695 22.541484 22.622592 22.651270 22.737372 31.328762 41.432209 41.443618 41.519067 41.543473 191.603888 121.095950 29.115940 29.116637 29.116894 29.116891 22.046900 15.956652 15.953651 15.955820 15.953183 15.954137 15.954840 15.953896 18.390819 17.450843 17.458946 17.472634 2.492737 2.514751 2.817092 2.853276 1.590828 1.884067 1.688470 2.103002 1.967629 1.908918 1.618387 1.798877 2.152952 1.560326 1.916184 1.791623 1.644470 2.228621 1.351789 2.299552 1.688970 1.661307 1.339434 1.590611 2.185535 1.889709 1.440601 2.323728 1.470692 2.462840 2.369232 2.393242 2.435155 1.902244 2.476207 1.807952 1.861282 2.116994 1.587980 2.190571 1.834779 2.551415 2.037076 1.910478 1.716081 1.566277 2.069285 2.523266 1.926443 1.863604 2.246249 1.793385 1.661202 1.578978 1.626798 1.529776 1.740641 1.567342 1.468525 1.768043 2.243715 1.918506 1.590275 2.235584 2.001493 1.879250 1.916904 2.175345 1.925230 2.297754 2.073194 2.212456 1.821097 2.952759 2.544338 2.368247 2.499972 2.161478 3.146012 3.410438 2.516484 2.393438 2.350890 2.468182 2.323675 2.422716 2.526540 2.469719 2.399598 2.415208 2.588306 2.621919 2.487399 2.645375 2.605254 2.695851 2.638315 2.703696 2.722870 2.933212 2.738784 2.978401 2.974368 3.028761 2.708433 3.016352 2.636698 2.702200 3.716685 3.188453 4.916691 4.842055 5.231820 5.336651 13.840076 13.881856 13.872448 29.742765 57.410259 57.405148 57.401685 57.404349 57.398296 57.397024 57.384737 80.067268 105.855102 105.851601 105.841592 105.839116 495.194208 1.018802967588D+03 PT1977.900S 2017-08-27T07:37:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C H H H H H 0.078354 -0.386473 -0.197356 -0.200101 -0.177816 0.034763 0.324105 0.207112 -0.316363 -0.353113 -0.239224 -0.145852 0.043811 0.270540 0.295736 0.243513 0.123762 0.394605 0.00000 -14.21949 -10.06247 -9.99489 -9.99228 -9.97593 -9.95922 -9.95885 -9.95804 -7.73595 -5.75918 -5.75384 -5.74489 -1.11782 -1.03438 -0.96273 -0.95552 -0.84562 -0.78391 -0.74362 -0.72088 -0.65676 -0.62649 -0.58321 -0.56219 -0.51039 -0.48905 -0.48063 -0.47039 -0.45091 -0.44120 -0.43160 -0.42767 -0.40922 -0.39163 -0.37822 -0.37339 -0.34817 -0.33839 -0.30796 -0.29409 -0.28248 -0.27193 -0.26434 -0.25146 -0.24681 -0.23308 -0.14647 -0.10056 -0.07230 -0.04911 -0.04135 -0.00409 0.02773 0.04964 0.05917 0.09437 0.11407 0.12521 0.12964 0.14194 0.16897 0.18637 0.19764 0.21757 0.22499 0.23607 0.24396 0.25647 0.28476 0.30421 0.30933 0.31313 0.32003 0.33383 0.34681 0.36094 0.36345 0.37027 0.37223 0.39212 0.40071 0.41237 0.42775 0.43439 0.46423 0.47348 0.49149 0.52738 0.53336 0.53947 0.55721 0.57237 0.58489 0.59688 0.60543 0.61407 0.64015 0.65535 0.67629 0.68180 0.71714 0.73490 0.75650 0.78934 0.79233 0.82379 0.83022 0.85751 0.87730 0.88474 0.90265 0.93991 0.96149 0.98455 1.00586 1.04620 1.05616 1.12848 1.16700 1.26367 1.33273 1.39826 1.54642 1.56714 1.67662 1.73991 5.05293 5.09840 5.14864 7.35773 22.21744 22.45895 22.51870 22.54148 22.62259 22.65127 22.73737 31.32876 41.43221 41.44362 41.51907 41.54347 191.60389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13365 -18.82522 -18.80945 -18.80801 -18.78537 -14.21949 -10.06247 -9.99489 -9.99228 -9.97593 -9.95922 -9.95885 -9.95804 -7.73595 -5.75918 -5.75384 -5.74489 -1.11782 -1.03438 -0.96273 -0.95552 -0.84562 -0.78391 -0.74362 -0.72088 -0.65676 -0.62649 -0.58321 -0.56219 -0.51039 -0.48905 -0.48063 -0.47039 -0.45091 -0.44120 -0.43160 -0.42767 -0.40922 -0.39163 -0.37822 -0.37339 -0.34817 -0.33839 -0.30796 -0.29409 -0.28248 -0.27193 -0.26434 -0.25146 -0.24681 -0.23308 -0.14647 -0.10056 -0.07230 -0.04911 -0.04135 -0.00409 0.02773 0.04964 0.05917 0.09437 0.11407 0.12521 0.12964 0.14194 0.16897 0.18637 0.19764 0.21757 0.22499 0.23607 0.24396 0.25647 0.28476 0.30421 0.30933 0.31313 0.32003 0.33383 0.34681 0.36094 0.36345 0.37027 0.37223 0.39212 0.40071 0.41237 0.42775 0.43439 0.46423 0.47348 0.49149 0.52738 0.53336 0.53947 0.55721 0.57237 0.58489 0.59688 0.60543 0.61407 0.64015 0.65535 0.67629 0.68180 0.71714 0.73490 0.75650 0.78934 0.79233 0.82379 0.83022 0.85751 0.87730 0.88474 0.90265 0.93991 0.96149 0.98455 1.00586 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74105 1.22735 0.97758 1.00815 1.08344 0.90045 1.78942 1.79590 1.81080 0.21217 0.21057 0.20946 0.58736 0.67894 0.85268 0.32443 0.56121 0.97314 1.13237 0.85937 0.95530 0.88802 1.10171 1.19980 1.14372 0.31738 0.42409 0.38085 1.13256 0.85912 0.97909 0.86292 1.17530 1.08032 1.11252 0.41441 0.26975 0.32818 1.13277 0.85882 0.99185 0.93208 1.33752 0.90348 1.04264 0.43786 0.21607 0.34903 1.13277 0.85880 0.99240 0.93680 1.14374 1.12511 1.01337 0.33102 0.32462 0.33144 1.15965 0.83049 0.89321 0.64620 0.99514 0.95445 0.96218 0.17347 0.10658 0.25389 1.17433 0.81388 0.76032 0.41353 0.92077 0.90023 0.78911 -0.06804 -0.17009 0.20094 1.17435 0.81389 0.76335 0.38864 0.79620 0.92898 0.85653 -0.04861 -0.15062 0.20800 1.17435 0.81400 0.75161 0.57614 0.89647 0.95485 0.76901 -0.02488 0.19598 0.21180 1.17439 0.81402 0.75835 0.54931 0.91325 0.95948 0.74076 0.05485 0.15696 0.21320 1.17446 0.81398 0.74772 0.65966 0.85171 0.93289 0.77768 -0.02546 0.04665 0.25463 1.17437 0.81411 0.75245 0.52175 0.92958 0.90930 0.77864 0.05700 -0.01352 0.22830 1.17461 0.81386 0.80604 0.25197 0.80372 0.86105 0.77733 0.16324 0.14946 0.09652 0.50900 0.21023 0.50549 0.20631 0.51276 0.24470 0.49395 0.37932 0.47005 0.13656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C H H H H H 0.055924 -0.402597 -0.214177 -0.202117 -0.190077 0.024730 0.265001 0.269313 -0.319331 -0.334565 -0.233932 -0.152000 0.102193 0.280779 0.288199 0.242543 0.126728 0.393386 0.00000 1.95520653e+00 3.20019677e-01 -5.07995216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9696 0.8134 -1.2912 5.1987 -74.4189 -81.4287 -86.1682 14.3584 3.1107 6.8120 6.2530 -0.7567 -5.4962 14.3584 3.1107 6.8120 -46.7146 24.2086 -1.7805 -20.5160 5.4778 -11.3098 -43.0315 8.2730 -14.9483 -13.9813 -2278.4649 -1095.1303 -179.5885 259.5633 -17.0985 105.2420 88.2084 -55.6473 31.9698 -569.0853 -477.2284 -216.2687 39.2900 6.6364 19.8924 0 -1022.5391432 9.081E-9 2.306E-5 4.648941,-0.5626207,-4.0863203,10.6751361,2.3127498,5.0645244 C01 [X(C7H5N1O4S1)] 1.9552065 0.3200197 -0.5079952 @ 0.000023801 -0.000003723 -0.000007586 0.000018429 -0.000007554 -0.000001898 0.000030971 -0.000026377 0.000013051 -0.000006343 -0.000005102 0.000007937 0.000023392 0.000012826 -0.000009233 -0.000077228 -0.000017775 0.000026687 -0.000048939 0.000022956 0.000003997 0.000047066 -0.000035174 -0.000001419 0.000038851 0.000004108 0.000007719 0.000044671 0.000021493 -0.000014186 -0.000036185 -0.000025196 -0.000038561 -0.000011816 0.000031625 0.000001074 -0.000036482 0.000007086 -0.000014612 0.000015131 0.000005364 0.000005664 -0.000011479 -0.000005645 0.000008794 -0.000005130 0.000003721 0.000007476 -0.000003926 0.000005784 -0.000009334 -0.000004784 0.000011584 0.000014431 194.1441999999999 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000123648 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15221.inp" -scrdir="/scratch/" chk=000123648-Freq.chk nprocshared=12 mem=21GB #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 000123648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000046 0.010007 0.003409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.322720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.5599196506 148 344 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.157434 0.000000 5.588678 2.329057 0.000000 6.822858 4.082812 5.320396 0.000000 6.776066 2.798119 3.498735 2.284724 0.000000 6.103149 3.076228 4.046318 1.291837 1.291847 0.000000 4.102382 2.391898 2.443627 3.646012 2.847320 2.520259 0.000000 4.631946 3.023921 3.628830 2.373433 2.372695 1.477081 1.418705 0.000000 2.771314 3.477721 3.022025 4.798424 4.219946 3.793059 1.409331 2.431672 0.000000 4.149296 4.328135 4.849015 2.784987 3.590471 2.471184 2.463999 1.410066 2.823622 0.000000 1.820742 4.666412 4.411685 5.022699 5.011592 4.284959 2.457471 2.812900 1.418362 2.443937 0.000000 2.853640 5.003561 5.164689 4.187022 4.757422 3.766238 2.842605 2.435881 2.453623 1.405737 1.417653 0.000000 5.238157 1.393375 1.248456 4.262976 2.748103 3.036668 1.504430 2.586093 2.484225 3.869123 3.804587 4.343280 0.000000 2.887297 3.704407 2.790948 5.759574 4.891626 4.672237 2.159299 3.419763 1.094567 3.918136 2.189396 3.450315 2.643985 0.000000 5.035371 5.041634 5.759713 2.446220 3.877799 2.651012 3.443545 2.162290 3.916460 1.093213 3.443958 2.183185 4.744228 5.010882 0.000000 3.028911 6.063450 6.243802 4.836662 5.699963 4.632348 3.937726 3.424750 3.451730 2.164064 2.190372 1.095168 5.438112 4.365319 2.509446 0.000000 1.384197 7.020973 6.685106 6.949170 7.307857 6.454015 4.870243 5.029212 3.724155 4.169289 2.413155 2.763698 6.189178 4.108591 4.821294 2.410245 0.000000 6.964644 0.995255 2.429027 4.814309 3.271123 3.828113 3.262581 3.950693 4.283617 5.291553 5.554341 5.967626 1.968261 4.334727 5.983410 7.037120 7.906036 0.000000 C7H5NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:12,10,9,11,7,8,13,6,2,3,4,5,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18SOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.0944716 0.4825691 0.3532789 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= 22023 LenC2= 3897 LenP2D= 13502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.76D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1022.16204762312 -1021.56828580750 0.593761815627 -1020.16610630383 1.402179503667 -1022.19826772583 -2.032161421996 -1022.32412714134 -0.125859415512 -1022.44696661099 -0.122839469649 -1022.52722942064 -0.080262809656 -1022.53698716841 -0.009757747763 -1022.53874725186 -0.001760083453 -1022.53914184144 -0.000394589577 -1022.53917285199 -0.000031010553 -1022.53920105470 -0.000028202707 -1022.53921141710 -0.000010362400 -1022.53921309994 -0.000001682842 -1022.53914976723 0.000063332711 -1022.53914977477 -0.000000007539 -1022.53914978621 -0.000000011444 -1022.53914990685 -0.000000120637 -1022.53914994439 -0.000000037546 -1022.53914995075 -0.000000006353 -1022.53914995108 -0.000000000329 -1022.53914995109 -0.000000000017 -1022.53914995112 -0.000000000023 -1022.53914995 23 1.018802911408e+03 -4.097372092542e+03 1.211470111532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532953. IVT= 87202 IEndB= 87202 NGot= 2818572288 MDV= 2757693236 LenX= 2757693236 LenY= 2757670891 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 7.51D+02 2.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 4.03D+02 5.50D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.37D+00 1.89D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 1.75D-03 8.02D-03. 51 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 4.65D-07 7.64D-05. 13 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 6.59D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 2.68D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.924 4.533 127.573 0.594 -8.675 53.106 413.472 25.532 318.985 6.892 -55.721 103.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554S 2017-08-27T07:38:05.000+02:00 -88.13364 -18.82523 -18.80945 -18.80801 -18.78537 -14.21949 -10.06247 -9.99489 -9.99228 -9.97594 -9.95922 -9.95886 -9.95804 -7.73595 -5.75918 -5.75383 -5.74489 -1.11783 -1.03439 -0.96273 -0.95552 -0.84562 -0.78391 -0.74362 -0.72088 -0.65676 -0.62649 -0.58321 -0.56219 -0.51039 -0.48905 -0.48063 -0.47039 -0.45091 -0.44120 -0.43160 -0.42767 -0.40922 -0.39164 -0.37823 -0.37339 -0.34818 -0.33839 -0.30795 -0.29409 -0.28248 -0.27193 -0.26434 -0.25146 -0.24681 -0.23308 -0.14647 -0.10056 -0.07230 -0.04911 -0.04135 -0.00409 0.02773 0.04963 0.05917 0.09437 0.11407 0.12521 0.12963 0.14194 0.16898 0.18636 0.19762 0.21755 0.22499 0.23599 0.24396 0.25643 0.28476 0.30422 0.30935 0.31312 0.32002 0.33385 0.34678 0.36094 0.36344 0.37026 0.37216 0.39213 0.40072 0.41236 0.42773 0.43440 0.46423 0.47349 0.49147 0.52738 0.53338 0.53948 0.55722 0.57237 0.58489 0.59688 0.60543 0.61408 0.64017 0.65537 0.67629 0.68182 0.71714 0.73491 0.75649 0.78934 0.79236 0.82377 0.83021 0.85750 0.87731 0.88475 0.90262 0.93990 0.96149 0.98456 1.00587 1.04617 1.05615 1.12850 1.16699 1.26366 1.33275 1.39825 1.54640 1.56712 1.67660 1.73989 5.05294 5.09842 5.14865 7.35774 22.21744 22.45895 22.51869 22.54148 22.62259 22.65127 22.73737 31.32876 41.43221 41.44362 41.51907 41.54347 191.60389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C H H H H H 0.055873 -0.402595 -0.214189 -0.202126 -0.190052 0.024682 0.264970 0.269445 -0.319330 -0.334692 -0.233831 -0.152045 0.102196 0.280792 0.288229 0.242558 0.126725 0.393390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N C C C C C C C 0.182598 -0.009204 -0.214189 -0.202126 -0.190052 0.024682 0.264970 0.269445 -0.038538 -0.046463 -0.233831 0.090513 0.102196 0.00000 1.90770723e+00 -4.56184497e-01 5.79471126e-01 1.89923840e+02 4.53292785e+00 1.27572891e+02 5.93805972e-01 -8.67515769e+00 5.31060855e+01 -0.0022 -0.0015 -0.0013 3.0453 6.9199 7.4907 30.0424 80.8092 96.5069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9975 80.8086 96.5061 125.1452 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