Gaussian 09 GINC-KIMIK2028 CBGUSER 000231962 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21272.inp" -scrdir="/scratch/" chk=000231962.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231962 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 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 R22 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 7 11 12 6 7 11 11 12 22 8 9 13 10 16 17 18 19 20 21 12 14 15 1.2107 1.2127 1.2091 1.5261 1.4234 1.4247 1.4249 1.4187 1.0341 1.526 1.526 1.1277 1.5097 1.0969 1.1012 1.0959 1.0959 1.0969 1.1012 1.4992 1.1224 1.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 11 11 12 4 4 4 8 8 9 1 1 4 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 12 12 14 2 2 4 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 11 11 12 22 22 8 9 13 9 13 13 4 10 10 16 17 18 17 18 18 19 20 21 20 21 21 12 14 15 14 15 15 4 5 5 5 10 10 119.8099 116.2977 123.8923 125.9934 116.0901 117.9165 109.4207 109.423 106.3535 112.5732 109.4363 109.4416 121.1149 121.136 117.749 110.7177 111.8886 112.1192 106.9443 107.3749 107.534 112.1175 110.7223 111.8862 107.376 107.5318 106.9451 119.2609 108.2879 108.2742 108.7476 108.7332 102.1986 123.164 119.9485 116.8875 119.0932 124.6918 116.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 7 7 11 11 11 6 6 11 11 6 6 7 7 12 12 22 22 11 11 22 22 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 4 4 4 7 7 14 14 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 8 9 13 8 9 13 1 10 1 10 2 5 2 5 2 4 2 4 3 10 3 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 12 14 15 12 14 15 3 5 3 5 3 5 61.8052 -61.9675 179.9151 -118.283 117.9443 -0.1731 0.1233 -179.7968 -179.7814 0.2985 0.1199 -179.908 -179.9723 -0.0002 179.8916 -0.0814 -0.135 179.8919 179.9087 -0.1463 -0.0642 179.8808 175.9724 -64.8344 56.0809 -62.1288 57.0644 177.9796 59.8048 178.998 -60.0868 -56.156 -176.0509 64.7534 -178.0534 62.0516 -57.1441 60.016 -59.879 -179.0747 179.5599 54.5885 -55.5014 -0.52 -125.4914 124.4188 -179.6153 0.4431 -54.8649 125.1935 55.6668 -124.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 4078 LenP2D= 14459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00423 0.00493 0.00755 0.00942 0.01012 0.01241 0.01327 0.01371 0.01408 0.02416 0.03890 0.04320 0.04813 0.05435 0.05489 0.05780 0.05859 0.05970 0.06105 0.10968 0.11978 0.15443 0.15681 0.16000 0.16000 0.16002 0.16026 0.16063 0.18289 0.20137 0.20546 0.23078 0.24347 0.24927 0.25007 0.25742 0.29156 0.29759 0.29910 0.30730 0.31106 0.31320 0.31621 0.32012 0.33236 0.33795 0.33952 0.34042 0.34131 0.34147 0.35584 0.39137 0.39189 0.41540 0.42433 0.46532 0.79903 0.98581 0.99342 RFO step: Lambda=-1.28613022D-07. 1 2 0.00043056 0.00000019 0.00000015 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.37990 2.37732 2.37452 2.86628 2.67132 2.68448 2.66799 2.64846 1.93827 2.91678 2.91683 2.08461 2.88679 2.08783 2.08100 2.08756 2.08755 2.08783 2.08101 2.86747 2.08941 2.08978 2.09374 2.03221 2.15723 2.23810 1.99857 2.04652 1.93936 1.93930 1.80575 1.98011 1.89499 1.89503 2.12694 2.09454 2.06171 1.89845 1.94661 1.93783 1.89345 1.88117 1.90465 1.93780 1.89855 1.94647 1.88120 1.90464 1.89350 2.06953 1.88260 1.88201 1.89241 1.89170 1.83146 2.15226 2.09511 2.03582 2.11914 2.16008 2.00396 1.11065 -1.11176 3.14103 -2.03226 2.02852 -0.00188 0.00185 -3.13905 -3.13833 0.00395 0.00030 -3.13909 3.14053 0.00114 -3.14148 -0.00200 -0.00048 3.13899 3.14007 -0.00237 -0.00090 3.13984 3.01958 -1.17596 0.95237 -1.06364 1.02400 -3.13085 1.04482 3.13247 -1.02238 -0.95291 -3.02020 1.17530 3.13028 1.06299 -1.02470 1.02183 -1.04545 -3.13314 3.13402 0.97638 -0.99301 -0.00825 -2.16589 2.14791 -3.13513 0.00733 -0.98236 2.16011 0.99670 -2.14402 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00013 -0.00003 0.00016 -0.00004 -0.00012 0.00003 0.00004 0.00004 0.00004 0.00018 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00007 0.00007 0.00002 -0.00013 0.00011 0.00012 0.00001 -0.00013 -0.00004 -0.00003 -0.00008 0.00017 -0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00017 0.00017 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00018 0.00018 -0.00003 0.00003 0.00001 -0.00002 0.00007 0.00005 0.00007 0.00001 -0.00020 -0.00010 0.00025 -0.00015 -0.00004 0.00004 0.00000 -0.00049 -0.00065 -0.00056 -0.00044 -0.00060 -0.00051 -0.00003 0.00045 -0.00008 0.00040 0.00072 -0.00060 0.00077 -0.00055 -0.00085 0.00042 -0.00080 0.00047 -0.00020 -0.00014 -0.00026 -0.00019 -0.00028 -0.00027 -0.00013 -0.00023 -0.00022 -0.00008 -0.00016 -0.00015 -0.00001 0.00010 0.00026 0.00025 0.00005 0.00021 0.00020 -0.00003 0.00013 0.00013 0.00038 0.00024 0.00041 -0.00009 -0.00023 -0.00006 0.00003 -0.00003 0.00017 0.00010 -0.00002 -0.00009 0.00004 -0.00005 -0.00010 0.00004 -0.00017 0.00001 0.00009 -0.00007 -0.00003 -0.00002 -0.00003 -0.00020 0.00008 0.00001 0.00004 0.00002 0.00002 0.00001 0.00003 0.00008 -0.00008 -0.00009 0.00005 0.00006 -0.00011 -0.00008 -0.00008 0.00016 0.00010 0.00010 0.00000 -0.00014 -0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00013 -0.00018 0.00000 0.00001 0.00004 0.00001 0.00000 0.00012 -0.00017 0.00004 0.00001 0.00001 0.00002 -0.00008 -0.00007 -0.00003 -0.00004 0.00024 0.00006 -0.00021 0.00014 0.00005 -0.00002 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00006 0.00004 -0.00008 0.00017 -0.00016 0.00008 0.00037 -0.00035 0.00045 -0.00027 -0.00039 0.00030 -0.00041 0.00028 -0.00012 -0.00013 -0.00010 -0.00011 0.00023 0.00021 0.00010 0.00033 0.00031 0.00019 0.00019 0.00017 0.00006 -0.00001 -0.00013 -0.00012 -0.00010 -0.00023 -0.00022 0.00003 -0.00009 -0.00008 0.00033 0.00043 0.00023 0.00009 0.00018 -0.00002 -0.00008 -0.00007 -0.00020 -0.00019 0.00004 0.00005 0.00005 0.00004 0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00007 -0.00008 0.00000 0.00004 -0.00007 0.00003 0.00005 0.00007 -0.00008 0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00055 -0.00068 -0.00059 -0.00042 -0.00055 -0.00047 -0.00011 0.00062 -0.00024 0.00048 0.00109 -0.00095 0.00122 -0.00081 -0.00124 0.00072 -0.00121 0.00075 -0.00032 -0.00027 -0.00035 -0.00030 -0.00005 -0.00006 -0.00003 0.00010 0.00009 0.00012 0.00003 0.00002 0.00004 0.00009 0.00013 0.00014 -0.00005 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00071 0.00066 0.00064 0.00000 -0.00005 -0.00008 -0.00005 -0.00010 -0.00003 -0.00008 0.00002 -0.00004 2.37995 2.37735 2.37456 2.86629 2.67131 2.68445 2.66796 2.64842 1.93828 2.91680 2.91684 2.08459 2.88681 2.08784 2.08101 2.08759 2.08758 2.08785 2.08102 2.86751 2.08940 2.08977 2.09382 2.03214 2.15723 2.23814 1.99850 2.04654 1.93942 1.93937 1.80567 1.98013 1.89496 1.89497 2.12695 2.09454 2.06170 1.89840 1.94660 1.93781 1.89347 1.88119 1.90468 1.93779 1.89848 1.94648 1.88121 1.90468 1.89353 2.06953 1.88259 1.88199 1.89246 1.89166 1.83150 2.15222 2.09515 2.03581 2.11915 2.16010 2.00393 1.11010 -1.11244 3.14043 -2.03268 2.02798 -0.00234 0.00175 -3.13843 -3.13857 0.00443 0.00139 -3.14004 -3.14143 0.00032 3.14047 -0.00128 -0.00170 3.13974 3.13975 -0.00264 -0.00126 3.13953 3.01953 -1.17603 0.95234 -1.06354 1.02409 -3.13073 1.04485 3.13248 -1.02234 -0.95282 -3.02007 1.17543 3.13022 1.06297 -1.02471 1.02184 -1.04541 -3.13310 3.13473 0.97704 -0.99238 -0.00825 -2.16594 2.14783 -3.13518 0.00723 -0.98239 2.16003 0.99672 -2.14405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.002016 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.122850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 7 11 12 6 7 11 11 12 22 8 9 13 10 16 17 18 19 20 21 12 14 15 1.2594 1.258 1.2565 1.5168 1.4136 1.4206 1.4118 1.4015 1.0257 1.5435 1.5435 1.1031 1.5276 1.1048 1.1012 1.1047 1.1047 1.1048 1.1012 1.5174 1.1057 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 11 11 12 4 4 4 8 8 9 1 1 4 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 12 12 14 2 2 4 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 11 11 12 22 22 8 9 13 9 13 13 4 10 10 16 17 18 17 18 18 19 20 21 20 21 21 12 14 15 14 15 15 4 5 5 5 10 10 119.9627 116.4372 123.6001 128.2336 114.5097 117.2567 111.1173 111.1139 103.462 113.4519 108.5749 108.5772 121.8646 120.0084 118.1271 108.7731 111.5325 111.0293 108.4866 107.7833 109.1285 111.0277 108.7787 111.5247 107.7847 109.1281 108.4898 118.5754 107.865 107.8313 108.4273 108.3863 104.935 123.3152 120.041 116.6436 121.4178 123.7637 114.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 7 11 11 11 6 6 11 11 6 6 7 7 12 12 22 22 11 11 22 22 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 4 4 4 7 7 14 14 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 8 9 13 8 9 13 1 10 1 10 2 5 2 5 2 4 2 4 3 10 3 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 12 14 15 12 14 15 3 5 3 5 3 63.6353 -63.6991 179.9675 -116.4398 116.2258 -0.1076 0.1062 -179.8546 -179.8131 0.2261 0.0174 -179.8568 -180.0607 0.0651 180.0066 -0.1148 -0.0278 179.8508 179.913 -0.1358 -0.0518 179.8993 173.0092 -67.3777 54.5669 -60.9421 58.6709 -179.3844 59.864 179.4771 -58.5782 -54.598 -173.0446 67.3396 179.3516 60.905 -58.7109 58.5467 -59.8999 -179.5157 179.5659 55.9422 -56.8956 -0.4726 -124.0963 123.066 -179.6299 0.4203 -56.2849 123.7653 57.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616075 0.000000 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-0.08397 -0.31516 0.00005 0.05113 0.14417 -0.01002 -0.00516 -0.69280 -0.05839 0.00309 0.14517 1.11324 0.21149 -0.13781 -0.05371 -0.09119 0.00847 -0.01094 0.02897 0.02984 -0.03136 -0.04038 0.00037 -0.01067 0.00677 -0.03643 0.00114 0.00041 -0.01293 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85922 0.97047 0.84714 1.23294 1.17353 1.00959 0.32238 0.29468 0.35588 1.13244 0.85924 0.97265 0.83418 1.28757 1.08630 1.03998 0.40241 0.22254 0.36890 1.13245 0.85921 0.97418 0.83454 1.07645 1.32626 1.00717 0.19107 0.43430 0.34669 1.15930 0.83091 0.82653 0.74542 0.96433 0.95609 1.13834 0.15689 0.02780 0.45587 1.15922 0.83104 0.83244 0.72921 0.96258 0.98703 1.15767 0.11968 0.15592 0.48282 1.17442 0.81415 0.73753 0.55170 0.70356 0.96013 0.90305 0.00837 0.12822 0.02448 1.17449 0.81408 0.79454 0.23087 0.92258 0.84452 0.74180 0.00689 0.04699 0.13913 1.17420 0.81433 0.72476 0.69145 0.91562 0.93941 0.87717 0.20695 0.22020 0.14598 1.17420 0.81433 0.72477 0.69137 0.91563 0.93971 0.87686 0.20686 0.22073 0.14545 1.17416 0.81413 0.72493 0.69215 0.86927 0.91230 0.94947 0.05063 0.16920 0.25736 1.17443 0.81441 0.79664 0.12188 0.85712 0.87921 0.78154 0.13137 0.08244 0.14825 1.17451 0.81408 0.79754 0.22121 0.89259 0.87708 0.73362 0.04178 0.11568 0.14917 0.50107 0.24613 0.49127 0.21707 0.49128 0.21712 0.51217 0.26273 0.50744 0.22979 0.51350 0.26155 0.51350 0.26151 0.51217 0.26278 0.50744 0.22976 0.47598 0.16027 -1.2441 -0.1740 0.0157 1.2563 -77.0916 -79.0317 -67.7563 -0.5021 0.0319 -0.0599 -2.4650 -4.4052 6.8702 -0.5021 0.0319 -0.0599 -54.3246 -6.8983 -0.1125 31.6067 19.3624 0.1280 9.0094 -1.8590 -0.0670 -0.0231 -1893.0634 -776.4118 -237.9311 41.6553 0.9819 -0.3797 -0.3392 0.5469 -0.1438 -366.4390 -316.3391 -148.2233 -0.1194 0.1091 -3.7327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694967 0.000000 4.850804 4.630599 0.000000 2.337518 2.358756 4.176010 0.000000 4.096608 2.313923 2.319289 2.410411 0.000000 2.846498 2.803661 5.689234 1.516770 3.783133 0.000000 1.259387 3.652560 3.791450 1.413603 2.837225 2.537826 0.000000 3.052049 3.866779 6.443261 2.523862 4.722352 1.543494 3.119121 0.000000 3.051424 3.864045 6.439479 2.523830 4.719280 1.543517 3.119632 2.580914 0.000000 2.417444 4.181375 2.449639 2.523481 2.460084 3.929625 1.527621 4.525723 4.527983 0.000000 3.644305 1.258022 3.653013 1.420563 1.411840 2.497434 2.497764 3.555395 3.553642 2.924503 0.000000 3.766260 3.641133 1.256542 2.921112 1.401507 4.435997 2.617938 5.218295 5.216034 1.517397 2.531133 0.000000 3.894289 2.189697 5.982222 2.072808 3.823330 1.103130 3.380360 2.164261 2.164311 4.594284 2.414270 4.773543 0.000000 2.691594 4.938309 2.748747 3.248038 3.198384 4.551408 2.142999 5.259784 4.815535 1.105669 3.707565 2.141418 5.273153 0.000000 2.697046 4.928796 2.752956 3.241751 3.192474 4.545284 2.142701 4.805866 5.260483 1.105864 3.699113 2.141030 5.264715 1.753764 0.000000 3.978067 4.468488 7.496834 3.466248 5.664811 2.168094 4.153059 1.104831 2.824422 5.597931 4.397155 6.262817 2.480696 6.284512 5.903110 0.000000 2.453645 4.671595 6.494101 2.856039 5.092470 2.200623 2.926260 1.101216 2.847745 4.329394 4.109614 5.301925 3.093645 4.959904 4.461423 1.790220 0.000000 3.565598 3.717312 6.239854 2.748735 4.532102 2.196914 3.396487 1.104689 3.537255 4.579111 3.471431 5.082159 2.506486 5.475976 4.718132 1.785080 1.797298 0.000000 3.565136 3.712388 6.233591 2.748898 4.526882 2.196912 3.397691 3.537232 1.104686 4.583339 3.468485 5.078571 2.506315 4.733245 5.479349 3.826118 3.863009 4.375099 0.000000 3.977281 4.466493 7.493652 3.466310 5.662441 2.168189 4.153345 2.824218 1.104833 5.599736 4.395983 6.261011 2.481077 5.912197 6.283877 2.617728 3.193481 3.826165 1.785096 0.000000 2.452439 4.668917 6.489577 2.855578 5.088966 2.200553 2.926296 2.847938 1.101225 4.331240 4.107595 5.299005 3.093628 4.467695 4.963619 3.194279 2.672508 3.862992 1.797299 1.790266 0.000000 5.120442 2.472048 2.531347 3.312958 1.025689 4.556124 3.861221 5.515512 5.510970 3.395686 2.060782 2.081575 4.390345 4.059349 4.053677 6.394364 5.990095 5.234010 5.226035 6.390691 5.985224 0.000000 1.5393359 0.7136249 0.5492861 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= 137 137 137 137 137 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 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= 4070 LenP2D= 14397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.49D-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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.815289613645 -606.428711472184 0.386578141461 -607.058740669839 -0.630029197655 -607.205972782222 -0.147232112383 -607.213141703747 -0.007168921525 -607.215348240343 -0.002206536596 -607.215480305388 -0.000132065045 -607.215523410245 -0.000043104857 -607.215527733894 -0.000004323649 -607.215614842437 -0.000087108543 -607.215614763497 0.000000078940 -607.215615028369 -0.000000264872 -607.215615052441 -0.000000024072 -607.215615075412 -0.000000022971 -607.215615076702 -0.000000001290 -607.215615076783 -0.000000000081 -607.215615076783 0.000000000000 -607.215615076785 -0.000000000002 -607.215615077 18 6.049734576347e+02 -2.886937846823e+03 9.411130931631e+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. -4.89472095e-01 -6.84765350e-02 6.17505145e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.042851932 -0.058286406 -0.000230112 -0.023129908 0.061783839 0.000078715 0.073136162 -0.011162470 -0.000250358 0.004015951 0.005706681 -0.000027826 -0.011044937 -0.010655678 -0.000016171 0.006035078 0.007700602 0.000046723 0.029876989 0.055427896 0.000211934 -0.004194229 -0.006704083 0.007906044 -0.004181086 -0.006648239 -0.007976053 0.007090060 -0.019425205 0.000011129 0.026225082 -0.050933260 0.000020640 -0.053704644 0.025585422 0.000204146 0.005896259 -0.014803051 -0.000050953 -0.002735681 0.007428506 0.005337454 -0.002693449 0.007316736 -0.005338102 -0.004845207 0.003332471 -0.001434476 0.000462640 -0.000305248 -0.001658249 0.003070926 0.004047117 0.004003423 0.003064265 0.004076786 -0.003973683 -0.004855231 0.003320765 0.001456480 0.000461922 -0.000310811 0.001664469 -0.005099029 -0.006492370 0.000014827 0.073136162 0.020437897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.228119981957 -607.228185022456 -0.000065040499 -607.228311215413 -0.000126192957 -607.228307981571 0.000003233842 -607.228311640647 -0.000003659076 -607.228311706463 -0.000000065816 -607.228311723662 -0.000000017199 -607.228311725147 -0.000000001485 -607.228311725460 -0.000000000313 -607.228311725489 -0.000000000029 -607.228311725501 -0.000000000012 -607.228311726 11 6.044917415478e+02 -2.873483053514e+03 9.346059032377e+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 -18.780295 -18.778102 -18.774388 -14.081419 -14.077856 -10.074669 -10.049393 -10.045206 -9.959901 -9.951349 -9.894943 -9.894900 -1.017289 -0.989674 -0.986568 -0.901678 -0.872912 -0.745886 -0.719347 -0.633143 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22.289764 22.381590 22.438297 22.509133 22.606120 22.616288 22.630165 31.423624 31.474767 41.504934 41.512258 41.544161 29.117263 29.117153 29.116738 22.044957 22.043253 15.959195 15.957648 15.957666 15.960355 15.953239 15.956305 15.956660 2.291434 2.559218 2.573508 2.339590 2.161209 1.535668 1.599029 1.929926 1.351498 1.806389 1.467370 1.541444 1.538280 1.117780 1.448126 1.247394 2.136226 1.442259 1.699926 1.446958 2.275813 2.188885 1.263249 1.219108 1.349120 1.553761 1.317905 1.278794 2.182152 2.364667 2.077517 2.310935 2.490301 2.153181 2.261688 2.265030 1.613808 1.627506 1.389087 1.877251 1.038729 1.216817 1.829724 1.863713 1.291181 2.461825 1.480243 1.425716 1.088730 1.589605 0.985543 1.115078 1.598620 1.193335 1.480877 1.288977 1.688580 1.530239 1.513504 1.496329 2.293920 1.385338 2.151241 1.205650 1.882916 2.013997 1.022023 1.948888 1.961258 2.401355 2.571888 3.501451 2.872877 1.738666 2.642783 1.792481 2.756616 3.298735 1.993843 2.239136 2.003294 2.196720 2.447204 2.083011 2.394392 2.681500 2.696798 2.695239 3.010303 2.608544 2.713541 2.545540 2.620537 2.996107 2.990202 2.780137 2.729223 2.776071 3.151430 2.846677 3.002799 2.590674 2.794262 2.591085 2.702150 2.594321 2.891891 2.784067 2.537559 3.265241 3.397791 2.986588 3.827143 5.139681 5.079227 5.230990 57.402215 57.404971 57.397551 57.415012 57.386956 57.397404 57.373870 80.075868 80.073937 105.844895 105.845139 105.842879 6.044917415478D+02 PT742S 2017-12-20T19:57:56.000+01:00 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 C C C C C C C H H H H H H H H H H -0.198253 -0.206207 -0.182321 -0.261489 -0.417613 -0.005616 0.284130 -0.710069 -0.709896 -0.613593 0.212714 0.182746 0.252802 0.291662 0.291598 0.225097 0.262768 0.224950 0.224990 0.225047 0.262801 0.363753 0.00000 -10.07467 -10.04939 -10.04521 -9.95990 -9.95135 -9.89494 -9.89490 -1.01729 -0.98967 -0.98657 -0.90168 -0.87291 -0.74589 -0.71935 -0.63314 -0.63128 -0.62009 -0.57820 -0.53264 -0.50248 -0.47231 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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 -18.78029 -18.77810 -18.77439 -14.08142 -14.07786 -10.07467 -10.04939 -10.04521 -9.95990 -9.95135 -9.89494 -9.89490 -1.01729 -0.98967 -0.98657 -0.90168 -0.87291 -0.74589 -0.71935 -0.63314 -0.63128 -0.62009 -0.57820 -0.53264 -0.50248 -0.47231 -0.44548 -0.42150 -0.41626 -0.40975 -0.40341 -0.40098 -0.38833 -0.38152 -0.36814 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13253 0.85914 0.97434 0.86994 1.22607 1.14286 1.00569 0.34688 0.30389 0.36766 1.13254 0.85916 0.97638 0.85673 1.28222 1.05450 1.03915 0.41601 0.23871 0.38142 1.13255 0.85913 0.97834 0.85760 1.04029 1.32308 1.00562 0.20944 0.44569 0.35953 1.15928 0.83092 0.82777 0.73644 0.97485 0.95759 1.13171 0.15031 0.02348 0.44782 1.15919 0.83106 0.83372 0.71445 0.97010 1.00052 1.15275 0.10086 0.15062 0.47130 1.17441 0.81413 0.73738 0.55271 0.70276 0.96980 0.89713 0.00791 0.12208 0.03357 1.17456 0.81411 0.79378 0.25926 0.91066 0.83455 0.72927 0.01849 0.04588 0.15069 1.17423 0.81435 0.72461 0.69720 0.90805 0.93941 0.86842 0.19728 0.22201 0.14307 1.17423 0.81435 0.72461 0.69720 0.90807 0.93969 0.86811 0.19729 0.22241 0.14260 1.17417 0.81414 0.72693 0.68250 0.85667 0.91274 0.95837 0.04346 0.16242 0.25751 1.17447 0.81442 0.79694 0.12923 0.84888 0.87064 0.77746 0.13771 0.07595 0.15469 1.17457 0.81413 0.79617 0.24374 0.87946 0.87206 0.72279 0.03320 0.13364 0.15781 0.51122 0.23320 0.49794 0.20573 0.49788 0.20600 0.50907 0.27005 0.50728 0.23264 0.50995 0.27029 0.50995 0.27027 0.50907 0.27009 0.50726 0.23257 0.47949 0.15101 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 C C C C C C C H H H H H H H H H H -0.228998 -0.236810 -0.211268 -0.240166 -0.384582 -0.011888 0.268754 -0.688633 -0.688569 -0.588893 0.219602 0.172440 0.255571 0.296325 0.296113 0.220883 0.260077 0.219759 0.219784 0.220833 0.260167 0.369499 0.00000 -5.53136280e-01 3.64608005e-02 7.38351660e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4059 0.0927 0.0188 1.4091 -78.0994 -80.3195 -67.9114 -0.5655 0.0377 -0.0580 -2.6560 -4.8761 7.5320 -0.5655 0.0377 -0.0580 -62.6570 -3.2212 -0.1266 31.3132 19.8663 0.1500 8.6621 -0.8657 -0.0685 -0.0135 -1952.4966 -795.0427 -243.0163 36.9671 1.1663 0.2158 -0.4906 0.6065 -0.2634 -374.8356 -324.1046 -150.6106 -0.1521 0.1440 -4.3645 0 -607.2283117 4.217E-9 3.284E-5 -1.9746551,-3.625235,5.59989,-0.4204625,0.028032,-0.0430974 C01 [X(C7H10N2O3)] -0.5531363 0.0364608 0.0073835 @ -0.000035897 -0.000045216 0.000033099 -0.000011847 0.000000854 0.000080001 0.000004546 -0.000015282 -0.000010473 0.000019908 -0.000011067 0.000052962 0.000007817 -0.000072627 0.000045694 0.000002478 0.000014246 0.000001833 0.000017090 0.000049066 -0.000049423 -0.000002538 0.000009257 0.000004566 -0.000011237 0.000006609 -0.000007906 -0.000004336 -0.000033651 0.000016916 0.000005416 0.000011244 -0.000194427 0.000021517 0.000028184 0.000026306 0.000014949 0.000000810 -0.000001354 -0.000017120 -0.000001904 -0.000001329 -0.000007555 -0.000000440 -0.000000117 -0.000003548 0.000011987 -0.000005543 -0.000002904 -0.000007306 -0.000003361 0.000007885 0.000012386 0.000010015 0.000008114 0.000012771 -0.000011096 -0.000001865 0.000018605 0.000007553 -0.000005559 0.000004675 0.000001247 -0.000005315 0.000006800 0.000004837 160.0865 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231962 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31742.inp" -scrdir="/scratch/" chk=000231962-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 000231962 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 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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| 0.000195 0.000033 0.015869 0.004885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.1570107963 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 0 160.0865 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694968 0.000000 4.850805 4.630600 0.000000 2.337518 2.358757 4.176010 0.000000 4.096609 2.313924 2.319290 2.410411 0.000000 2.846498 2.803661 5.689235 1.516771 3.783134 0.000000 1.259387 3.652561 3.791450 1.413603 2.837226 2.537826 0.000000 3.052050 3.866779 6.443262 2.523863 4.722353 1.543494 3.119121 0.000000 3.051424 3.864045 6.439480 2.523831 4.719281 1.543518 3.119632 2.580915 0.000000 2.417444 4.181375 2.449639 2.523480 2.460084 3.929625 1.527621 4.525723 4.527983 0.000000 3.644306 1.258023 3.653014 1.420563 1.411840 2.497435 2.497764 3.555395 3.553643 2.924503 0.000000 3.766260 3.641133 1.256542 2.921111 1.401508 4.435997 2.617938 5.218295 5.216035 1.517397 2.531133 0.000000 3.894290 2.189697 5.982222 2.072808 3.823330 1.103130 3.380360 2.164261 2.164312 4.594284 2.414270 4.773543 0.000000 2.691595 4.938310 2.748747 3.248039 3.198385 4.551409 2.142999 5.259786 4.815535 1.105670 3.707565 2.141418 5.273153 0.000000 2.697047 4.928796 2.752956 3.241750 3.192474 4.545284 2.142701 4.805866 5.260483 1.105864 3.699113 2.141029 5.264715 1.753764 0.000000 3.978067 4.468487 7.496834 3.466248 5.664811 2.168093 4.153059 1.104830 2.824422 5.597930 4.397155 6.262817 2.480696 6.284513 5.903109 0.000000 2.453645 4.671595 6.494102 2.856040 5.092470 2.200623 2.926260 1.101216 2.847745 4.329394 4.109614 5.301925 3.093645 4.959904 4.461424 1.790220 0.000000 3.565598 3.717312 6.239855 2.748736 4.532102 2.196914 3.396486 1.104689 3.537255 4.579111 3.471431 5.082159 2.506486 5.475977 4.718132 1.785079 1.797297 0.000000 3.565136 3.712388 6.233592 2.748899 4.526883 2.196912 3.397691 3.537232 1.104686 4.583339 3.468486 5.078571 2.506315 4.733246 5.479349 3.826118 3.863009 4.375099 0.000000 3.977280 4.466493 7.493652 3.466310 5.662441 2.168188 4.153344 2.824218 1.104833 5.599735 4.395983 6.261011 2.481076 5.912197 6.283876 2.617728 3.193481 3.826164 1.785095 0.000000 2.452438 4.668917 6.489577 2.855578 5.088967 2.200553 2.926295 2.847939 1.101225 4.331239 4.107595 5.299005 3.093628 4.467695 4.963618 3.194280 2.672508 3.862991 1.797299 1.790267 0.000000 5.120443 2.472048 2.531348 3.312959 1.025689 4.556125 3.861222 5.515513 5.510971 3.395686 2.060782 2.081576 4.390345 4.059350 4.053677 6.394364 5.990096 5.234010 5.226036 6.390691 5.985224 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:8,9,10,6,12,7,11,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCCC3C3HHHHHHHHHH/rB:;;;;s4;s1s4;s6;s6;s7;s2s4s5;s3s5s10;s6;s10;s10;s8;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5393354 0.7136248 0.5492860 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= 4070 LenP2D= 14397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.49D-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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.810315108583 -606.247330945534 0.562984163048 -606.872885594776 -0.625554649241 -607.225649621006 -0.352764026230 -607.225455946997 0.000193674009 -607.225493597071 -0.000037650075 -607.228030111746 -0.002536514675 -607.228180181869 -0.000150070123 -607.228184743010 -0.000004561141 -607.228311299710 -0.000126556700 -607.228310655581 0.000000644129 -607.228311545871 -0.000000890290 -607.228311544912 0.000000000958 -607.228311555154 -0.000000010242 -607.228311556831 -0.000000001678 -607.228311556949 -0.000000000118 -607.228311556949 0.000000000001 -607.228311556971 -0.000000000022 -607.228311557 18 6.044917378901e+02 -2.873482880828e+03 9.346058205845e+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=50121539. 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= 2.17D+02 9.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.26D+02 2.00D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 4.03D-01 7.87D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 3.85D-04 2.31D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 9.89D-08 3.05D-05. 8 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 8.48D-12 6.67D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.79D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.386 3.578 104.222 -0.012 -0.004 64.304 206.162 11.461 232.124 -0.058 -0.142 96.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.100S 2017-12-20T20:01:11.000+01:00 -18.78029 -18.77810 -18.77439 -14.08142 -14.07786 -10.07467 -10.04939 -10.04521 -9.95990 -9.95135 -9.89494 -9.89490 -1.01729 -0.98967 -0.98657 -0.90168 -0.87291 -0.74589 -0.71935 -0.63314 -0.63128 -0.62009 -0.57820 -0.53264 -0.50248 -0.47231 -0.44548 -0.42150 -0.41626 -0.40975 -0.40341 -0.40098 -0.38833 -0.38152 -0.36814 -0.34967 -0.34595 -0.33021 -0.31815 -0.31482 -0.27242 -0.26522 -0.25937 -0.25307 -0.22730 -0.10026 -0.06625 -0.01168 0.04450 0.06945 0.07400 0.09430 0.10476 0.10953 0.11763 0.12201 0.13401 0.13965 0.14619 0.15644 0.15751 0.17584 0.17723 0.17840 0.19422 0.20665 0.21999 0.22241 0.23882 0.25776 0.27034 0.27816 0.28640 0.29449 0.30377 0.31416 0.32460 0.33405 0.33665 0.35773 0.37527 0.39301 0.40204 0.43131 0.43529 0.44190 0.44665 0.46163 0.46630 0.49567 0.53567 0.55699 0.59948 0.60163 0.60924 0.63612 0.70139 0.70323 0.75217 0.75379 0.77310 0.77716 0.80626 0.80712 0.84993 0.86000 0.87292 0.89599 0.91492 0.94858 0.94997 0.97775 1.03120 1.05643 1.06708 1.10175 1.10787 1.14033 1.14556 1.18788 1.22160 1.23744 1.34329 1.38815 1.46254 1.63808 1.64796 1.69979 22.28976 22.38159 22.43830 22.50913 22.60612 22.61629 22.63016 31.42362 31.47477 41.50493 41.51226 41.54416 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 C C C C C C C H H H H H H H H H H -0.228998 -0.236810 -0.211268 -0.240167 -0.384583 -0.011887 0.268755 -0.688633 -0.688569 -0.588894 0.219603 0.172441 0.255571 0.296325 0.296113 0.220883 0.260077 0.219760 0.219784 0.220833 0.260167 0.369499 0.00000 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 C C C C C C C -0.228998 -0.236810 -0.211268 -0.240167 -0.015084 0.243684 0.268755 0.012086 0.012215 0.003544 0.219603 0.172441 0.00000 5.53149757e-01 3.63623316e-02 -6.90550614e-03 1.21385825e+02 3.57776288e+00 1.04222009e+02 -1.24786078e-02 -4.10838479e-03 6.43036254e+01 -6.4168 -1.6697 -0.0010 -0.0009 -0.0009 6.2123 19.3140 56.3829 84.7694 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 19.2825 56.3625 84.7555 151.3793 173.9804 212.7882 217.3258 228.6190 264.8684 362.5353 398.7343 419.0220 423.9736 474.2821 487.1913 505.6052 596.6139 606.0872 642.3736 680.8956 706.5575 776.9623 884.3084 919.6680 931.5515 940.5093 948.2329 980.4940 1063.7259 1133.0577 1154.6486 1191.5848 1192.9099 1224.9603 1294.8064 1319.6651 1340.1222 1344.7586 1374.8805 1378.0431 1394.6571 1398.9164 1419.1767 1460.5427 1472.3438 1480.9418 1497.9605 1599.4607 1650.8043 1658.8345 2993.1408 2996.1237 3019.5852 3054.5329 3067.6824 3082.6986 3087.4972 3114.6677 3120.6720 3519.4529 2.6870 4.8219 3.1536 8.9328 1.9813 2.2846 1.4889 1.3195 3.2100 12.5487 6.4196 3.0647 4.2392 5.5637 4.0945 2.6334 9.0242 3.8050 4.3305 4.1973 4.5095 1.5166 2.6958 3.1003 1.2151 2.5690 1.4372 2.9623 4.3598 2.2778 2.5321 1.1382 2.2274 5.4131 1.4608 3.8731 1.3386 9.2899 1.6784 1.2072 1.2192 1.2594 1.2779 1.0429 1.0546 1.0503 1.0609 9.1492 6.1134 9.2968 1.0363 1.0368 1.0621 1.0858 1.0972 1.0996 1.0989 1.1002 1.0988 1.0768 0.0006 0.0090 0.0133 0.1206 0.0353 0.0609 0.0414 0.0406 0.1327 0.9717 0.6013 0.3170 0.4490 0.7374 0.5726 0.3966 1.8926 0.8235 1.0528 1.1465 1.3264 0.5394 1.2421 1.5450 0.6213 1.3389 0.7614 1.6779 2.9066 1.7229 1.9889 0.9521 1.8675 4.7856 1.4430 3.9740 1.4164 9.8981 1.8693 1.3507 1.3973 1.4521 1.5164 1.3108 1.3470 1.3572 1.4026 13.7906 9.8158 15.0727 5.4699 5.4838 5.7056 5.9688 6.0836 6.1568 6.1721 6.2886 6.3047 7.8582 8.0367 0.7295 3.2337 9.5063 0.0114 1.1692 0.3632 0.4547 8.7321 21.1108 24.7575 2.8216 10.3655 18.7459 5.7691 0.0676 6.2621 10.0615 12.1020 4.5368 0.8827 127.2023 2.0477 0.8920 5.9951 13.6628 0.3907 8.1603 12.6149 121.3195 10.9491 0.0082 4.4658 94.2723 0.1156 344.9438 1.8350 329.3362 3.8533 29.0780 13.2908 57.7403 2.2917 1.3822 39.3301 2.0646 18.0835 417.5619 353.8377 202.6683 30.4527 14.9468 0.9260 4.9407 0.3033 15.9124 46.3090 0.9391 17.0659 65.9928 8 8 8 7 7 6 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