Gaussian 09 GINC-KIMIK2022 CBGUSER 000242825 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.0852999999999 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8564.inp" -scrdir="/scratch/" chk=000242825.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 000242825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 14 14 14 9 14 6 6 7 7 8 10 9 10 11 12 13 15 13 16 17 18 19 20 1.3808 1.4573 1.2143 1.2105 1.2158 1.2142 1.4979 1.5013 1.4074 1.4061 1.4088 1.3962 1.3893 1.093 1.4037 1.0971 1.0936 1.0984 1.0979 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 4 4 5 6 6 9 1 1 8 7 7 8 9 9 13 10 10 13 11 11 12 1 1 1 18 18 19 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 3 8 8 5 10 10 9 10 10 8 11 11 8 12 12 13 15 15 13 16 16 12 17 17 18 19 20 19 20 20 115.3078 126.954 116.6 116.4338 126.2468 116.266 117.4586 119.2514 122.4523 118.2473 121.3701 117.1998 121.0678 122.4538 116.5923 120.9489 119.5573 118.7458 121.6884 119.9607 119.8931 120.1419 120.2116 120.2734 119.515 101.3644 110.6614 109.645 110.9927 111.5711 112.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 1 1 8 8 7 7 8 8 9 9 15 15 10 10 16 16 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 18 19 20 9 10 9 10 8 12 8 12 1 11 1 11 7 12 7 12 13 15 13 15 13 16 13 16 12 17 12 17 11 17 11 17 -85.0903 101.7503 176.9927 59.1967 -64.9775 69.0396 -113.5515 -109.7797 67.6292 -148.5938 32.2073 33.2292 -145.9697 4.1413 177.0368 -173.3767 -0.4812 4.2632 -176.5722 -178.3032 0.8615 172.9398 -6.0204 -0.2415 -179.2017 178.6909 -2.0649 -0.5209 178.7234 0.5986 -179.3356 179.5272 -0.407 -0.225 179.7098 -179.4673 0.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4338 LenP2D= 15224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.69D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00291 0.00951 0.01001 0.01616 0.01819 0.02059 0.02092 0.02116 0.02153 0.02172 0.02377 0.03069 0.08511 0.09802 0.10092 0.10687 0.15648 0.15885 0.15992 0.16012 0.16123 0.17235 0.20562 0.21034 0.22398 0.23620 0.24862 0.24967 0.25073 0.25316 0.25655 0.28315 0.29320 0.33165 0.33860 0.33968 0.34162 0.34404 0.34470 0.34552 0.35198 0.39136 0.41641 0.43904 0.44912 0.45733 0.46715 0.48141 0.53110 0.70172 0.96277 0.97883 0.98215 RFO step: Lambda=-8.17697392D-08. 1 2 3 0.00139235 0.00000189 0.00000000 0.00000115 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64217 2.80532 2.42940 2.41900 2.43530 2.43463 2.81812 2.81110 2.67839 2.67105 2.67346 2.66515 2.66630 2.06831 2.66472 2.06493 2.06727 2.07685 2.08704 2.09088 2.02694 2.20013 2.02926 2.05178 2.17730 2.05057 2.05506 2.03000 2.16231 2.09017 2.06890 2.12419 2.08657 2.12039 2.05528 2.10658 2.09741 2.07191 2.11327 2.08295 2.07006 2.13017 2.10256 2.09272 2.08788 1.83383 1.91182 1.93693 1.92657 1.92196 1.93061 -1.87002 1.36210 -3.05398 1.15966 -0.97707 1.23897 -1.94339 -1.83866 1.26216 -2.87960 0.30831 0.28508 -2.81020 0.06754 3.12060 -3.03507 0.01798 0.08002 -3.10924 -3.10367 -0.00974 3.03608 -0.06867 -0.01408 -3.11883 3.09309 -0.04595 -0.00256 3.14157 0.00178 -3.13176 3.10565 -0.02790 0.00657 3.14013 -3.13766 -0.00410 0.00001 0.00003 -0.00014 0.00009 0.00001 -0.00006 -0.00005 -0.00003 0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00008 -0.00005 0.00011 0.00001 -0.00001 -0.00029 -0.00017 0.00003 0.00015 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00024 -0.00005 0.00013 -0.00008 0.00003 -0.00002 0.00000 0.00011 -0.00007 -0.00005 -0.00025 0.00018 0.00005 0.00006 0.00000 -0.00006 0.00000 0.00003 -0.00003 0.00011 -0.00007 -0.00004 -0.00004 0.00008 -0.00004 0.00001 -0.00006 0.00009 -0.00012 -0.00001 0.00009 -0.00214 -0.00195 0.00013 0.00030 0.00017 -0.00038 -0.00058 -0.00047 -0.00067 0.00049 0.00064 0.00044 0.00059 0.00016 -0.00002 0.00035 0.00017 0.00038 0.00023 0.00018 0.00003 -0.00045 -0.00037 -0.00024 -0.00016 -0.00029 -0.00024 -0.00014 -0.00009 0.00013 0.00025 0.00005 0.00016 0.00006 -0.00005 0.00001 -0.00011 0.00006 0.00001 -0.00013 0.00006 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00009 -0.00010 -0.00012 0.00012 0.00000 -0.00007 0.00010 -0.00003 -0.00012 0.00005 0.00010 -0.00004 0.00011 -0.00007 -0.00007 0.00003 0.00006 0.00006 -0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00090 -0.00130 0.00083 0.00081 0.00082 0.00032 0.00049 0.00037 0.00054 -0.00063 -0.00058 -0.00055 -0.00050 -0.00027 0.00012 -0.00044 -0.00005 -0.00015 -0.00020 0.00002 -0.00002 0.00050 0.00013 0.00012 -0.00025 -0.00002 0.00011 0.00003 0.00015 -0.00011 -0.00020 0.00027 0.00018 0.00003 0.00012 -0.00009 0.00000 -0.00010 -0.00007 -0.00019 0.00016 0.00002 -0.00006 -0.00030 -0.00017 0.00001 0.00017 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00029 -0.00004 0.00022 -0.00018 -0.00009 0.00009 0.00000 0.00004 0.00004 -0.00008 -0.00037 0.00023 0.00015 0.00001 0.00011 -0.00013 -0.00008 0.00006 0.00003 0.00017 -0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00006 -0.00006 0.00007 -0.00006 0.00002 0.00009 -0.00304 -0.00324 0.00097 0.00111 0.00100 -0.00006 -0.00009 -0.00010 -0.00013 -0.00014 0.00006 -0.00010 0.00010 -0.00011 0.00009 -0.00009 0.00011 0.00023 0.00003 0.00020 0.00000 0.00005 -0.00024 -0.00013 -0.00041 -0.00030 -0.00013 -0.00011 0.00006 0.00002 0.00005 0.00032 0.00034 0.00010 0.00007 -0.00008 -0.00011 2.64208 2.80525 2.42921 2.41916 2.43531 2.43457 2.81782 2.81094 2.67840 2.67122 2.67346 2.66513 2.66626 2.06831 2.66471 2.06495 2.06726 2.07687 2.08704 2.09083 2.02723 2.20009 2.02948 2.05160 2.17721 2.05066 2.05506 2.03004 2.16234 2.09009 2.06854 2.12442 2.08672 2.12040 2.05539 2.10645 2.09733 2.07197 2.11330 2.08313 2.06995 2.13010 2.10252 2.09283 2.08781 1.83377 1.91176 1.93699 1.92651 1.92199 1.93069 -1.87307 1.35886 -3.05301 1.16077 -0.97607 1.23891 -1.94348 -1.83877 1.26203 -2.87974 0.30837 0.28497 -2.81010 0.06743 3.12069 -3.03516 0.01810 0.08025 -3.10921 -3.10346 -0.00974 3.03613 -0.06891 -0.01421 -3.11925 3.09279 -0.04608 -0.00267 -3.14155 0.00180 -3.13171 3.10596 -0.02755 0.00666 3.14020 -3.13774 -0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.004932 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.678502e-08 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 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 14 14 14 9 14 6 6 7 7 8 10 9 10 11 12 13 15 13 16 17 18 19 20 1.3982 1.4845 1.2856 1.2801 1.2887 1.2884 1.4913 1.4876 1.4173 1.4135 1.4147 1.4103 1.4109 1.0945 1.4101 1.0927 1.094 1.099 1.1044 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A27 A28 A29 A30 A31 9 2 2 3 4 4 5 6 6 9 1 1 8 7 7 8 9 9 13 10 10 13 11 11 12 1 1 1 18 18 19 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 3 8 8 5 10 10 9 10 10 8 11 11 8 12 12 13 15 15 13 16 16 12 17 17 18 19 20 19 20 20 116.1348 126.0582 116.2681 117.5584 124.7502 117.4889 117.7463 116.3104 123.891 119.7578 118.5394 121.7073 119.5514 121.4891 117.7587 120.6983 120.1725 118.7117 121.0814 119.3445 118.6057 122.0497 120.468 119.9039 119.6264 105.0706 109.5395 110.9778 110.3843 110.1205 110.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 1 1 8 8 7 7 8 8 9 9 15 15 10 10 16 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 18 19 20 9 10 9 10 8 12 8 12 1 11 1 11 7 12 7 12 13 15 13 15 13 16 13 16 12 17 12 17 11 17 11 -107.1445 78.0429 -174.9799 66.4439 -55.9819 70.9878 -111.348 -105.3477 72.3165 -164.9891 17.6648 16.3336 -161.0125 3.8697 178.797 -173.8968 1.0304 4.5849 -178.1463 -177.827 -0.5582 173.9545 -3.9347 -0.8069 -178.6961 177.2213 -2.633 -0.1469 -180.0011 0.1022 -179.4366 177.9405 -1.5983 0.3763 179.9164 -179.7747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.0852999999999 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.097739 0.000000 3.591022 2.169541 0.000000 5.918882 4.975281 4.121148 0.000000 5.234589 3.293891 3.061254 2.167511 0.000000 2.862389 1.214280 1.210451 4.117018 2.815111 0.000000 4.977138 3.789019 3.225085 1.215827 1.214166 3.016946 0.000000 2.431190 2.312331 2.307171 3.551134 2.891042 1.497866 2.548842 0.000000 1.380803 3.030158 3.317530 4.694434 4.258939 2.506913 3.816240 1.407406 0.000000 3.690369 3.381460 3.065067 2.312505 2.325755 2.545785 1.501299 1.406099 2.414767 0.000000 2.381086 4.364358 4.546758 4.932856 5.000565 3.811768 4.299269 2.451895 1.408771 2.800083 0.000000 4.165509 4.605054 4.350558 2.746416 3.487795 3.824360 2.465777 2.438424 2.790627 1.396243 2.421383 0.000000 3.652625 4.999508 4.954594 4.130940 4.688481 4.316755 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13227 0.85946 0.93826 0.90724 1.08851 1.26560 1.10011 0.26510 0.38611 0.34213 1.13262 0.85888 0.98569 0.90870 1.03904 1.28269 1.02302 0.31998 0.36782 0.22999 1.13264 0.85884 0.98985 0.90106 1.02504 1.29940 1.01289 0.31025 0.36897 0.22281 1.13262 0.85890 0.98504 0.90774 1.12522 1.16200 1.05791 0.27483 0.33573 0.31690 1.13262 0.85889 0.98509 0.90856 1.36997 0.96473 1.01040 0.42463 0.20967 0.28980 1.15949 0.83060 0.89779 0.56835 0.99168 1.01890 0.97226 0.24301 0.19169 0.08492 1.15950 0.83055 0.90029 0.56090 1.01602 0.98493 0.98235 0.17684 0.14693 0.21281 1.17429 0.81381 0.76197 0.35685 0.94154 0.79195 0.86804 0.00350 -0.01816 0.20492 1.17439 0.81392 0.77355 0.30828 0.82477 0.91549 0.81473 -0.04567 -0.06604 0.19479 1.17435 0.81385 0.76670 0.37468 0.80552 0.93129 0.85127 -0.04728 -0.16459 0.21222 1.17438 0.81403 0.75786 0.54527 0.95785 0.91034 0.75728 0.14029 0.06109 0.22586 1.17435 0.81404 0.75378 0.57444 0.96105 0.90989 0.75839 0.12654 0.08094 0.21564 1.17439 0.81412 0.75825 0.52377 0.91491 0.95762 0.74755 -0.07751 0.13003 0.22638 1.17435 0.81425 0.75052 0.69939 0.92310 0.94146 0.78031 0.17226 0.17437 0.10501 0.50924 0.21851 0.50510 0.21066 0.51324 0.23611 0.51357 0.24411 0.51063 0.22003 0.51875 0.26129 -4.0956 5.0793 -1.3353 6.6601 -81.5524 -76.4880 -82.9515 1.6302 3.4844 -0.3917 -1.2217 3.8426 -2.6209 1.6302 3.4844 -0.3917 -46.1662 43.0653 9.5483 -2.3144 -2.0585 -13.5222 5.1080 -1.3422 6.4386 -5.8061 -1755.6653 -1055.8615 -213.7898 -18.4144 -2.4276 -39.4637 -34.2627 -36.7481 -43.5397 -440.6409 -322.0146 -246.7172 -22.9444 -19.8535 -8.6268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.013582 0.000000 3.468143 2.286613 0.000000 6.042316 5.107841 4.463255 0.000000 5.126011 3.231363 2.943865 2.283278 0.000000 2.749836 1.285582 1.280079 4.279019 2.682523 0.000000 4.950690 3.819567 3.351378 1.288704 1.288353 3.023851 0.000000 2.420192 2.360855 2.372534 3.657581 2.845980 1.491287 2.531260 0.000000 1.398178 3.035911 3.319459 4.817327 4.251013 2.471132 3.823275 1.417343 0.000000 3.711929 3.435684 3.178391 2.375572 2.378490 2.563700 1.487571 1.413458 2.448549 0.000000 2.456749 4.360202 4.568868 5.016835 5.044996 3.781261 4.303026 2.447087 1.414732 2.816732 0.000000 4.231158 4.652640 4.467805 2.765705 3.616584 3.846468 2.481162 2.454035 2.837014 1.410335 2.448847 0.000000 3.736420 5.016888 5.028929 4.172153 4.789357 4.312161 3.779371 2.823003 2.449232 2.434472 1.410944 1.410111 0.000000 1.484510 3.335180 4.536510 7.009361 5.922336 3.614643 5.872640 3.428348 2.446880 4.676889 3.221135 5.131282 4.526794 0.000000 2.686222 5.103062 5.400749 6.087351 6.116434 4.635507 5.397432 3.431549 2.164980 3.910830 1.094502 3.445920 2.187050 3.186698 0.000000 5.322724 5.527482 5.242119 2.406278 3.901252 4.719041 2.650999 3.432047 3.929359 2.158415 3.450871 1.092714 2.194938 6.203490 4.367685 0.000000 4.624397 6.087111 6.098208 4.822050 5.742422 5.405864 4.649873 3.916953 3.439425 3.425517 2.174055 2.170320 1.093952 5.307385 2.521535 2.530876 0.000000 2.063986 3.908925 4.964175 7.926368 6.731374 4.232969 6.763959 4.282409 3.324066 5.605910 4.113644 6.112002 5.477576 1.099024 3.934854 7.197472 6.229976 0.000000 2.126072 2.684499 4.377435 6.786409 5.458795 3.314398 5.591359 3.361987 2.777477 4.580470 3.712078 5.208080 4.840174 1.104412 3.907070 6.234823 5.693845 1.809180 0.000000 2.145708 4.196269 5.403057 7.293103 6.472566 4.413969 6.256065 3.899993 2.724783 4.951101 2.996651 5.114128 4.278121 1.106446 2.691036 6.144584 4.877805 1.807949 1.817815 0.000000 1.0092083 0.6352750 0.4263864 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4315 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.372761366980 -754.521998181983 -0.149236815003 -754.703464328259 -0.181466146276 -753.134430346696 1.569033981563 -754.622559305671 -1.488128958975 -754.830034490115 -0.207475184443 -754.834286998817 -0.004252508703 -754.834721119757 -0.000434120940 -754.835024932121 -0.000303812364 -754.835265944971 -0.000241012850 -754.835273791368 -0.000007846397 -754.835263983994 0.000009807374 -754.835263684207 0.000000299787 -754.835264040700 -0.000000356493 -754.835264169235 -0.000000128535 -754.835264225685 -0.000000056450 -754.835264228199 -0.000000002514 -754.835264228744 -0.000000000545 -754.835264228786 -0.000000000042 -754.835264228786 0.000000000001 -754.835264229 20 7.528802649007e+02 -3.599299420331e+03 1.176153223258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61135177e+00 1.99836965e+00 -5.25342793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.001416306 -0.004503163 0.011325215 -0.035637866 -0.046477667 -0.078686324 0.039468197 -0.042684310 0.082315986 0.072799755 0.049226244 0.042107299 0.005369666 -0.086157979 -0.053364445 -0.000333923 0.079322793 -0.001889904 -0.071008732 0.031298452 0.011208523 0.004510786 0.009576236 -0.004297810 -0.002572040 0.003724352 0.004992326 -0.001278896 -0.000800136 0.001871035 -0.006224313 -0.002057911 -0.000929561 0.008613491 0.010588050 0.000868455 0.006589042 0.013132118 -0.000716276 -0.011437314 -0.011291888 0.003432205 -0.000785288 -0.001406617 0.000970564 -0.000874985 -0.003416599 -0.000132676 0.000269784 0.000406485 -0.000182944 -0.004034520 -0.002152085 -0.007868419 -0.000925838 -0.001039903 -0.003764342 -0.003923314 0.004713527 -0.007258906 0.086157979 0.029796980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.865299018287 -754.865342074988 -0.000043056701 -754.865321838602 0.000020236386 -754.865342093299 -0.000020254697 -754.865343210419 -0.000001117120 -754.865343303013 -0.000000092593 -754.865343305723 -0.000000002711 -754.865343305997 -0.000000000273 -754.865343305981 0.000000000016 -754.865343306033 -0.000000000052 -754.865343306018 0.000000000015 -754.865343306 11 7.517151364146e+02 -3.568078941183e+03 1.161553717188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 V V V V -18.824726 -18.823850 -18.822627 -18.821411 -18.816982 -14.235552 -14.233930 -10.020477 -10.013036 -10.011000 -9.970461 -9.964632 -9.963952 -9.963613 -1.136556 -1.131061 -0.997574 -0.980367 -0.978057 -0.853892 -0.773411 -0.764044 -0.694173 -0.665918 -0.649271 -0.580922 -0.572169 -0.520341 -0.505854 -0.502276 -0.488821 -0.480792 -0.469545 -0.464555 -0.460039 -0.442904 -0.435911 -0.415391 -0.391801 -0.388745 -0.377558 -0.333327 -0.299899 -0.292678 -0.284325 -0.279679 -0.277630 -0.271208 -0.263552 -0.255538 -0.247793 -0.160040 -0.145195 -0.091432 -0.077942 -0.006872 0.027626 0.045057 0.066629 0.081102 0.083655 0.106330 0.112367 0.115268 0.134871 0.144574 0.155563 0.160804 0.177154 0.196259 0.204096 0.209112 0.216541 0.232400 0.240508 0.243756 0.268793 0.279496 0.297151 0.300299 0.312549 0.316764 0.332345 0.341102 0.346444 0.350702 0.364043 0.374903 0.391628 0.404577 0.447057 0.451729 0.472199 0.477334 0.488030 0.500288 0.523508 0.547802 0.555111 0.563970 0.581469 0.591866 0.607800 0.620702 0.633432 0.651226 0.659424 0.683584 0.715317 0.726299 0.769674 0.777790 0.801090 0.806086 0.815234 0.857428 0.865471 0.876157 0.908599 0.929402 0.946037 0.962919 0.976330 1.041838 1.069003 1.099035 1.120830 1.125849 1.150372 1.214263 1.299552 1.336195 1.409699 1.532670 1.642581 1.664646 1.714388 1.748012 22.199441 22.492461 22.506470 22.535714 22.594702 22.625788 22.723638 31.294944 31.319183 41.426508 41.466778 41.498754 41.522972 41.543445 29.116281 29.116439 29.116442 29.116687 29.117121 22.047502 22.046736 15.955856 15.953946 15.952707 15.958547 15.954161 15.954938 15.954965 2.482796 2.528892 2.510425 2.828009 2.824666 1.686069 1.764575 1.947064 1.987214 1.716090 1.914583 1.788479 1.990485 2.241287 1.683069 2.347084 1.730228 1.713784 2.071242 2.133823 1.981423 2.053802 1.356178 1.248463 1.446617 1.341650 1.284483 1.724656 1.508240 2.378933 2.251679 2.238872 2.322301 2.332833 2.424670 2.461556 2.249019 2.479607 2.809521 1.686179 1.896341 2.601809 2.295628 2.032292 3.673881 1.438981 1.794246 1.337930 2.021691 1.754539 1.950832 1.288301 1.657818 2.352696 2.647294 1.538583 1.818720 1.520424 2.620005 2.112070 1.696697 1.406802 2.009913 2.334593 1.497621 1.926288 1.717984 1.948267 2.060192 2.179673 1.854460 2.237343 1.653451 1.729175 1.937695 1.862385 2.359048 2.230482 2.107295 2.459723 1.981542 2.305499 2.369336 2.125318 2.857701 2.659341 2.297226 2.191833 2.374237 2.258415 2.563037 2.635949 2.511624 2.304646 2.377954 2.361230 2.395527 2.692515 2.476775 2.545632 2.473165 2.548498 2.701042 2.709392 2.836157 2.802052 2.850448 2.871421 2.903583 2.622340 2.800265 2.877110 2.859917 2.593718 2.689661 2.657915 3.734549 3.812226 3.182493 4.896889 5.165060 5.236043 5.358854 5.430606 57.409078 57.393786 57.404526 57.409594 57.395598 57.399367 57.384982 80.067004 80.066727 105.852209 105.846268 105.842349 105.839317 105.838524 7.517151364146D+02 PT2050.800S 2018-01-16T14:49:16.000+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 O O O O O N N C C C C C C C H H H H H H -0.284775 -0.148401 -0.121761 -0.156899 -0.154363 0.041304 0.028901 0.101274 0.291774 0.282012 -0.344246 -0.369071 -0.169512 -0.535018 0.272250 0.284247 0.250647 0.242330 0.269348 0.219959 0.00000 -14.23555 -14.23393 -10.02048 -10.01304 -10.01100 -9.97046 -9.96463 -9.96395 -9.96361 -1.13656 -1.13106 -0.99757 -0.98037 -0.97806 -0.85389 -0.77341 -0.76404 -0.69417 -0.66592 -0.64927 -0.58092 -0.57217 -0.52034 -0.50585 -0.50228 -0.48882 -0.48079 -0.46955 -0.46455 -0.46004 -0.44290 -0.43591 -0.41539 -0.39180 -0.38874 -0.37756 -0.33333 -0.29990 -0.29268 -0.28433 -0.27968 -0.27763 -0.27121 -0.26355 -0.25554 -0.24779 -0.16004 -0.14520 -0.09143 -0.07794 -0.00687 0.02763 0.04506 0.06663 0.08110 0.08365 0.10633 0.11237 0.11527 0.13487 0.14457 0.15556 0.16080 0.17715 0.19626 0.20410 0.20911 0.21654 0.23240 0.24051 0.24376 0.26879 0.27950 0.29715 0.30030 0.31255 0.31676 0.33234 0.34110 0.34644 0.35070 0.36404 0.37490 0.39163 0.40458 0.44706 0.45173 0.47220 0.47733 0.48803 0.50029 0.52351 0.54780 0.55511 0.56397 0.58147 0.59187 0.60780 0.62070 0.63343 0.65123 0.65942 0.68358 0.71532 0.72630 0.76967 0.77779 0.80109 0.80609 0.81523 0.85743 0.86547 0.87616 0.90860 0.92940 0.94604 0.96292 0.97633 1.04184 1.06900 1.09904 1.12083 1.12585 1.15037 1.21426 1.29955 1.33620 1.40970 1.53267 1.64258 1.66465 1.71439 1.74801 22.19944 22.49246 22.50647 22.53571 22.59470 22.62579 22.72364 31.29494 31.31918 41.42651 41.46678 41.49875 41.52297 41.54345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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-0.19704 -0.04670 -0.13879 -0.03891 0.34159 0.25542 0.12470 -0.90121 -0.83991 -0.96533 0.03750 -1.02481 -0.25346 0.02392 2.16042 0.43990 -0.64172 -0.25872 0.47781 -0.23431 0.06789 -0.14988 -0.04996 -0.19575 -0.02509 0.00386 0.00869 0.04899 0.01043 -0.00515 -0.16084 -0.11152 0.03786 0.01733 -0.03311 -0.00480 -0.00279 -0.00619 -0.00080 0.00084 0.00624 -0.00927 0.00669 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 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85943 0.94038 0.91400 1.07443 1.25072 1.10791 0.24980 0.40069 0.35862 1.13279 0.85876 0.99603 0.92857 1.02124 1.26901 0.98566 0.33983 0.38913 0.24551 1.13281 0.85873 0.99912 0.92542 1.01890 1.28200 0.97094 0.33434 0.39091 0.23299 1.13278 0.85880 0.99341 0.93177 1.08150 1.15403 1.04641 0.29010 0.33960 0.36013 1.13279 0.85877 0.99478 0.93535 1.37213 0.89061 1.01584 0.44320 0.18829 0.34322 1.15966 0.83054 0.89300 0.64913 0.97024 0.98979 0.94654 0.26647 0.17290 0.07795 1.15965 0.83048 0.89446 0.64279 0.98894 0.95571 0.96718 0.16079 0.08821 0.28534 1.17433 0.81384 0.76407 0.36281 0.94059 0.78685 0.85817 0.01154 -0.06879 0.20549 1.17442 0.81394 0.77279 0.32191 0.82826 0.89948 0.81082 -0.07518 -0.04328 0.19280 1.17437 0.81389 0.76594 0.38326 0.79515 0.93115 0.85231 -0.06199 -0.16929 0.21604 1.17439 0.81406 0.75712 0.54910 0.95314 0.90667 0.75295 0.15230 0.04718 0.23384 1.17437 0.81404 0.75592 0.57801 0.96189 0.90600 0.74914 0.12021 0.09524 0.21325 1.17441 0.81414 0.75783 0.53571 0.90596 0.95459 0.74612 -0.06865 0.12313 0.22929 1.17440 0.81429 0.75020 0.69865 0.86835 0.96818 0.78383 0.15413 0.18520 0.11712 0.50947 0.22508 0.50461 0.19924 0.51227 0.23754 0.51207 0.23801 0.50953 0.23399 0.51302 0.26947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C H H H H H H -0.288301 -0.166546 -0.146148 -0.188530 -0.174997 0.043788 0.026438 0.151087 0.304021 0.299163 -0.340765 -0.368066 -0.172520 -0.514338 0.265449 0.296147 0.250195 0.249923 0.256487 0.217513 0.00000 -2.03712743e+00 2.30454154e+00 -5.80629076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1779 5.8576 -1.4758 7.9561 -79.8436 -78.7355 -82.2886 0.3848 4.4672 0.5983 0.4456 1.5537 -1.9994 0.3848 4.4672 0.5983 -81.5750 52.2449 5.0898 -7.6143 -0.4634 -14.8711 3.2419 0.1610 3.4140 -4.9738 -1804.5374 -1090.1557 -207.6162 -33.7139 2.9523 -45.1845 -20.6006 -48.7850 -23.6882 -467.0017 -325.4904 -250.8174 -7.4794 -21.2824 -9.9450 0 -754.8653433 4.127E-9 4.73E-5 0.331319,1.1551627,-1.4864817,0.2860577,3.3212511,0.4447977 C01 [X(C7H6N2O5)] -2.0371274 2.3045415 -0.5806291 @ 0.000008217 0.000008749 -0.000001321 0.000053947 0.000043236 0.000124205 0.000025250 -0.000029422 0.000078962 0.000016672 -0.000011216 -0.000002619 -0.000001763 0.000050910 0.000018190 -0.000093169 0.000034542 -0.000224306 -0.000045811 -0.000040901 -0.000014878 -0.000038203 -0.000110996 0.000015430 0.000027751 0.000036193 0.000011963 0.000113416 0.000023238 -0.000008273 -0.000007078 0.000005674 0.000023458 -0.000057203 -0.000020916 0.000011118 0.000001622 0.000010004 -0.000004539 -0.000029421 0.000012928 -0.000047393 -0.000001124 -0.000007816 -0.000012068 0.000009441 -0.000002118 -0.000002251 0.000015771 -0.000002149 0.000005914 0.000000375 0.000001051 0.000007674 -0.000007461 -0.000000598 0.000007247 0.000008772 -0.000000392 0.000013489 192.0852999999999 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242825 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15472.inp" -scrdir="/scratch/" chk=000242825-Freq.chk nprocshared=4 mem=7GB #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 000242825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000229 0.000057 0.117017 0.037559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.9447939650 152 360 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.013582 0.000000 3.468143 2.286613 0.000000 6.042315 5.107840 4.463254 0.000000 5.126011 3.231363 2.943865 2.283277 0.000000 2.749835 1.285582 1.280079 4.279019 2.682524 0.000000 4.950690 3.819567 3.351378 1.288703 1.288353 3.023852 0.000000 2.420192 2.360854 2.372534 3.657581 2.845981 1.491287 2.531261 0.000000 1.398178 3.035911 3.319459 4.817327 4.251013 2.471132 3.823276 1.417343 0.000000 3.711928 3.435684 3.178391 2.375572 2.378491 2.563701 1.487571 1.413458 2.448549 0.000000 2.456749 4.360202 4.568867 5.016835 5.044996 3.781261 4.303026 2.447087 1.414732 2.816731 0.000000 4.231158 4.652639 4.467805 2.765705 3.616584 3.846467 2.481162 2.454035 2.837014 1.410335 2.448846 0.000000 3.736420 5.016888 5.028929 4.172154 4.789357 4.312161 3.779371 2.823003 2.449232 2.434471 1.410944 1.410112 0.000000 1.484510 3.335180 4.536510 7.009361 5.922337 3.614643 5.872641 3.428348 2.446881 4.676889 3.221136 5.131282 4.526794 0.000000 2.686222 5.103062 5.400749 6.087350 6.116434 4.635507 5.397432 3.431550 2.164980 3.910830 1.094503 3.445920 2.187049 3.186698 0.000000 5.322725 5.527482 5.242119 2.406278 3.901252 4.719042 2.650999 3.432047 3.929360 2.158415 3.450871 1.092714 2.194938 6.203491 4.367685 0.000000 4.624397 6.087110 6.098208 4.822050 5.742421 5.405864 4.649873 3.916952 3.439425 3.425516 2.174055 2.170320 1.093952 5.307385 2.521534 2.530876 0.000000 2.063986 3.908924 4.964175 7.926367 6.731374 4.232968 6.763959 4.282409 3.324065 5.605909 4.113644 6.112002 5.477575 1.099024 3.934854 7.197473 6.229976 0.000000 2.126073 2.684499 4.377435 6.786409 5.458796 3.314398 5.591360 3.361988 2.777478 4.580471 3.712078 5.208081 4.840174 1.104412 3.907071 6.234824 5.693845 1.809180 0.000000 2.145708 4.196269 5.403057 7.293102 6.472565 4.413969 6.256065 3.899993 2.724783 4.951100 2.996651 5.114128 4.278121 1.106446 2.691036 6.144584 4.877805 1.807950 1.817815 0.000000 C7H6N2O5 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 0 192.0852999999999 AuxInfo=1/0/N:14,13,12,11,10,9,8,7,6,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;s6;s1s8;s7s8;s9;s10;s11s12;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.0092085 0.6352750 0.4263864 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= 4656 NPrTT= 24622 LenC2= 4315 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.364468327058 -754.506098413097 -0.141630086039 -754.674917459632 -0.168819046535 -750.344957545929 4.329959913703 -754.159635783976 -3.814678238047 -754.790992716167 -0.631356932191 -754.693574293377 0.097418422790 -754.837617341583 -0.144043048207 -754.856198639376 -0.018581297793 -754.864655129142 -0.008456489766 -754.865225566287 -0.000570437146 -754.865281824382 -0.000056258095 -754.865284701708 -0.000002877326 -754.865315509862 -0.000030808154 -754.865314090038 0.000001419824 -754.865315669277 -0.000001579239 -754.865315715594 -0.000000046317 -754.865315776878 -0.000000061284 -754.865315779298 -0.000000002420 -754.865315782646 -0.000000003348 -754.865315782718 -0.000000000071 -754.865315782706 0.000000000012 -754.865315783 22 7.517152408153e+02 -3.568079194354e+03 1.161553843791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 4.08D+02 8.91D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 3.29D+02 3.59D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.31D+00 1.67D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.39D-03 4.55D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 4.15D-07 5.24D-05. 16 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 3.92D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 9.26D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.646 3.619 131.133 3.157 1.943 62.950 301.643 31.717 313.900 31.627 15.815 163.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.500S 2018-01-16T14:52:52.000+01:00 -18.82473 -18.82383 -18.82262 -18.82141 -18.81699 -14.23555 -14.23393 -10.02048 -10.01304 -10.01100 -9.97047 -9.96463 -9.96395 -9.96361 -1.13655 -1.13106 -0.99758 -0.98036 -0.97805 -0.85389 -0.77341 -0.76404 -0.69417 -0.66592 -0.64927 -0.58092 -0.57217 -0.52034 -0.50585 -0.50227 -0.48882 -0.48079 -0.46954 -0.46455 -0.46004 -0.44290 -0.43592 -0.41540 -0.39180 -0.38875 -0.37756 -0.33333 -0.29990 -0.29267 -0.28432 -0.27968 -0.27763 -0.27120 -0.26355 -0.25554 -0.24779 -0.16004 -0.14519 -0.09143 -0.07794 -0.00687 0.02762 0.04506 0.06663 0.08110 0.08365 0.10633 0.11236 0.11527 0.13487 0.14458 0.15554 0.16080 0.17715 0.19626 0.20409 0.20909 0.21655 0.23239 0.24051 0.24374 0.26877 0.27949 0.29714 0.30030 0.31257 0.31676 0.33234 0.34109 0.34644 0.35068 0.36405 0.37490 0.39169 0.40458 0.44707 0.45170 0.47221 0.47738 0.48803 0.50029 0.52353 0.54776 0.55513 0.56398 0.58148 0.59189 0.60783 0.62069 0.63343 0.65124 0.65944 0.68359 0.71531 0.72631 0.76967 0.77779 0.80109 0.80609 0.81525 0.85744 0.86546 0.87616 0.90858 0.92937 0.94600 0.96290 0.97628 1.04182 1.06899 1.09906 1.12078 1.12585 1.15039 1.21428 1.29955 1.33620 1.40972 1.53271 1.64260 1.66462 1.71444 1.74803 22.19944 22.49246 22.50647 22.53571 22.59470 22.62579 22.72364 31.29495 31.31919 41.42651 41.46679 41.49875 41.52298 41.54344 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 O O O O O N N C C C C C C C H H H H H H -0.288341 -0.166579 -0.146139 -0.188571 -0.174970 0.043803 0.026462 0.151007 0.304148 0.299166 -0.340741 -0.368042 -0.172505 -0.514391 0.265435 0.296117 0.250177 0.249941 0.256495 0.217528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.288341 -0.166579 -0.146139 -0.188571 -0.174970 0.043803 0.026462 0.151007 0.304148 0.299166 -0.075306 -0.071925 0.077672 0.209573 0.00000 -1.74339663e+00 2.53735352e+00 -5.66927905e-01 1.42645582e+02 3.61862713e+00 1.31133398e+02 3.15734063e+00 1.94274005e+00 6.29499837e+01 -22.6780 -6.3220 -4.6313 -0.0005 0.0004 0.0011 8.6384 35.4205 74.1565 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 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