Gaussian 09 GINC-KIMIK2073 CBGUSER 000268554 EM64L-G09RevD.01 1-Mar-2018 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 200.1701999999999 0 1 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26832.inp" -scrdir="/scratch/" chk=000268554.chk nprocshared=4 mem=3GB #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 000268554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 13 12 23 8 13 14 24 14 6 7 11 9 15 10 16 9 10 17 18 12 19 14 20 21 22 1.7526 1.3594 1.3733 1.4492 1.3757 0.9974 1.2126 1.4138 1.4032 1.4635 1.3859 1.0913 1.3975 1.0933 1.4136 1.4002 1.088 1.0849 1.3431 1.1031 1.4683 1.0936 1.0938 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 14 6 6 7 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 5 5 12 1 1 11 2 2 2 20 20 21 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 13 24 7 11 11 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 19 11 14 14 20 21 22 21 22 22 4 12 12 99.0487 118.0153 112.057 119.4995 118.5744 121.9164 120.7019 119.6595 119.6347 120.7875 120.1924 119.0102 112.5851 125.7082 121.7057 118.6807 121.9066 119.4127 118.6152 119.7521 121.632 125.7499 115.0554 119.1903 122.4263 113.3148 124.2405 110.3088 110.3316 101.6964 112.0503 111.0145 110.9821 119.8176 112.733 127.4494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 8 8 8 24 24 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 2 2 10 10 2 2 9 9 5 5 19 19 1 1 11 11 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 8 8 13 13 13 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 14 9 10 20 21 22 4 12 9 15 9 15 10 16 10 16 12 19 12 19 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 1 14 1 14 3 4 3 4 -179.9333 1.5628 179.2546 -1.1084 62.7561 -61.5791 -179.3978 0.0931 -179.9817 -0.9982 179.7225 -179.8865 0.8342 0.3857 -178.4602 179.2355 0.3895 -134.5806 44.6411 46.5594 -134.2189 0.7024 -179.2422 179.9819 0.0372 0.4921 -179.8201 179.3515 -0.9606 179.8562 -0.1978 0.2027 -179.8513 179.5971 -0.0846 -0.7969 179.5215 2.2412 -179.4209 -176.9512 1.3868 178.7631 -1.3188 0.2907 -179.7911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5216 LenP2D= 17318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.10D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.00964 0.01049 0.01530 0.01769 0.01799 0.01963 0.01997 0.02027 0.02044 0.02057 0.02079 0.02098 0.02111 0.02122 0.02170 0.02314 0.02904 0.06253 0.09971 0.10615 0.14281 0.15904 0.16000 0.16000 0.16002 0.16005 0.16018 0.16054 0.16107 0.16460 0.21145 0.22149 0.23057 0.23411 0.24053 0.24887 0.24959 0.25160 0.25256 0.25458 0.27525 0.30207 0.33397 0.33885 0.34188 0.34382 0.34422 0.34652 0.35064 0.35282 0.35580 0.35932 0.39262 0.40663 0.41297 0.43743 0.44482 0.45415 0.47825 0.48256 0.48838 0.49862 0.50719 0.61468 0.91467 RFO step: Lambda=-2.62875894D-08. 1 2 0.00026444 0.00000004 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45534 2.63262 2.63951 2.77355 2.65089 1.87853 2.38842 2.71038 2.69778 2.75275 2.64319 2.07240 2.66087 2.06490 2.68425 2.68153 2.06706 2.06730 2.60846 2.07556 2.79646 2.09150 2.09157 2.07760 1.61781 2.05734 1.88594 2.04564 2.04330 2.19424 2.12863 2.07465 2.07991 2.11939 2.10106 2.06273 2.01340 2.17754 2.09224 2.08775 2.12369 2.07175 2.09272 2.07982 2.11064 2.30315 1.99986 1.98018 2.19078 1.98811 2.10430 1.94047 1.94054 1.83318 1.91583 1.91619 1.91608 2.10594 1.99201 2.18523 3.13814 -0.00245 3.14076 -0.00155 1.06965 -1.07065 3.14114 0.00029 -3.14144 -0.00154 3.14069 3.14008 -0.00088 0.00148 -3.13880 -3.14014 0.00277 -3.13408 0.00601 0.00754 -3.13556 0.00033 -3.14099 3.14129 -0.00003 -0.00023 -3.14155 3.14007 -0.00125 -3.14129 0.00004 0.00098 -3.14088 3.14131 -0.00056 -0.00103 3.14029 0.00056 3.14108 -3.13954 0.00098 -3.14037 0.00108 0.00217 -3.13957 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00006 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00030 -0.00017 0.00002 0.00001 0.00007 0.00005 0.00006 0.00012 0.00011 -0.00005 -0.00006 -0.00005 -0.00005 0.00007 0.00012 0.00007 0.00011 0.00028 0.00022 0.00028 0.00022 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 -0.00005 0.00005 0.00005 0.00006 0.00006 -0.00003 -0.00005 -0.00005 -0.00006 0.00007 -0.00006 0.00013 0.00000 0.00007 0.00006 0.00019 0.00018 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00005 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00004 -0.00001 -0.00001 -0.00006 0.00000 0.00006 0.00014 0.00009 0.00002 0.00006 -0.00010 -0.00017 -0.00014 -0.00018 -0.00004 0.00011 0.00007 0.00007 0.00002 -0.00022 -0.00002 -0.00016 0.00003 -0.00058 -0.00041 -0.00063 -0.00046 0.00005 -0.00006 0.00010 -0.00001 0.00015 0.00005 -0.00004 -0.00013 -0.00009 0.00002 -0.00012 -0.00002 -0.00002 0.00008 0.00002 0.00012 0.00015 0.00020 -0.00002 0.00004 -0.00044 -0.00030 -0.00049 -0.00034 -0.00003 -0.00004 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00008 0.00006 0.00001 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00010 0.00001 0.00009 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00002 -0.00004 -0.00005 0.00008 -0.00016 -0.00009 0.00004 0.00007 -0.00004 -0.00012 -0.00008 -0.00005 0.00007 0.00006 0.00001 0.00002 -0.00003 -0.00014 0.00010 -0.00010 0.00014 -0.00030 -0.00019 -0.00035 -0.00024 0.00004 -0.00006 0.00009 -0.00001 0.00013 0.00005 -0.00011 -0.00018 -0.00003 0.00007 -0.00006 0.00004 -0.00005 0.00003 -0.00002 0.00006 0.00022 0.00014 0.00011 0.00003 -0.00037 -0.00024 -0.00030 -0.00017 3.45531 2.63258 2.63952 2.77354 2.65086 1.87850 2.38842 2.71039 2.69778 2.75275 2.64320 2.07240 2.66088 2.06492 2.68427 2.68150 2.06704 2.06728 2.60842 2.07555 2.79645 2.09148 2.09155 2.07760 1.61783 2.05742 1.88600 2.04565 2.04339 2.19415 2.12862 2.07465 2.07991 2.11941 2.10104 2.06274 2.01334 2.17755 2.09230 2.08771 2.12370 2.07178 2.09268 2.07984 2.11066 2.30304 1.99987 1.98027 2.19073 1.98813 2.10432 1.94048 1.94055 1.83314 1.91589 1.91617 1.91607 2.10591 1.99196 2.18532 3.13797 -0.00254 3.14080 -0.00148 1.06961 -1.07077 3.14106 0.00024 -3.14137 -0.00148 3.14070 3.14010 -0.00091 0.00133 -3.13870 -3.14024 0.00291 -3.13438 0.00582 0.00719 -3.13580 0.00037 -3.14105 3.14138 -0.00004 -0.00010 -3.14150 3.13997 -0.00143 -3.14132 0.00010 0.00092 -3.14084 3.14126 -0.00053 -0.00105 3.14034 0.00078 3.14123 -3.13943 0.00102 -3.14074 0.00084 0.00188 -3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.001138 0.000264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.789199e-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 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 13 12 23 8 13 14 24 14 6 7 11 9 15 10 16 9 10 17 18 12 19 14 20 21 22 1.8285 1.3931 1.3968 1.4677 1.4028 0.9941 1.2639 1.4343 1.4276 1.4567 1.3987 1.0967 1.4081 1.0927 1.4204 1.419 1.0938 1.094 1.3803 1.0983 1.4798 1.1068 1.1068 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 14 6 6 7 5 5 9 5 5 10 2 2 9 6 6 8 7 7 8 5 5 12 1 1 11 2 2 2 20 20 21 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 13 24 7 11 11 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 19 11 14 14 20 21 22 21 22 22 4 12 12 92.6938 117.8768 108.0562 117.2066 117.0724 125.721 121.9613 118.8686 119.1701 121.4322 120.3821 118.1857 115.3592 124.7641 119.8767 119.619 121.6787 118.7023 119.9042 119.165 120.9308 131.9605 114.5833 113.4561 125.5225 113.9101 120.5673 111.1809 111.1848 105.0337 109.7692 109.7895 109.7834 120.6616 114.1338 125.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 8 8 8 24 24 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 2 2 10 10 2 2 9 9 5 5 19 19 1 1 11 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 8 8 13 13 13 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 11 14 9 10 20 21 22 4 12 9 15 9 15 10 16 10 16 12 19 12 19 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 1 14 1 14 3 4 3 179.802 -0.1404 179.9523 -0.0887 61.2862 -61.3436 179.9739 0.0167 -179.9912 -0.088 179.9482 179.9134 -0.0504 0.0846 -179.8399 -179.9169 0.1586 -179.5695 0.3443 0.432 -179.6542 0.0189 -179.9653 179.9826 -0.0016 -0.0131 -179.9977 179.913 -0.0716 -179.9826 0.0021 0.0563 -179.9591 179.9835 -0.0321 -0.0592 179.9251 0.032 179.9709 -179.8826 0.0563 -179.9299 0.0618 0.1245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.1701999999999 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445828 0.000000 3.941982 8.360859 0.000000 2.970687 8.902018 2.240912 0.000000 3.151852 4.153588 4.220247 4.902293 0.000000 4.327310 3.600311 5.015901 5.964923 1.413771 0.000000 3.150253 3.705019 5.133890 5.418752 1.403153 2.433358 0.000000 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-0.01133 0.09327 0.20307 0.39262 -0.64888 -0.25885 -0.41425 0.12009 -0.92188 -0.93552 0.70481 0.40182 0.64475 -0.55686 0.39817 0.24571 -0.19395 -0.68269 -0.63903 -0.11768 0.15983 -0.23437 0.28793 -0.57039 0.09237 0.39920 0.08951 -0.01981 -0.09853 -0.09854 0.03579 -0.19732 -0.31843 0.06925 0.00370 0.03153 0.00598 -0.06733 -0.01740 0.03517 -0.00493 0.06001 0.02779 0.04968 0.02474 -0.00198 0.02375 -0.01178 -0.00734 -0.00198 0.00277 -0.01349 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74099 1.22743 0.97663 1.00853 1.06696 0.91739 1.79763 1.79086 1.81032 0.21003 0.21204 0.20964 0.70540 0.60588 0.84587 0.58443 0.33957 0.97832 1.13229 0.85938 0.94443 0.89037 1.01809 1.19864 1.23368 0.20044 0.36920 0.40800 1.13229 0.85947 0.94889 0.87560 1.08991 1.10516 1.27414 0.31055 0.31744 0.51549 1.13244 0.85923 0.97061 0.84117 1.17824 1.20079 1.03426 0.30166 0.34344 0.37728 1.17429 0.81397 0.75330 0.40206 0.90642 0.86934 0.85792 -0.12905 -0.01672 -0.02575 1.17438 0.81401 0.75403 0.54087 0.92783 0.85359 0.84094 0.07098 0.20607 0.18339 1.17437 0.81395 0.75323 0.55763 0.92599 0.84638 0.84751 0.08200 0.16336 0.18660 1.17444 0.81400 0.78046 0.29441 0.77086 0.89163 0.88399 -0.03446 0.04036 0.05237 1.17432 0.81407 0.75023 0.53878 0.93306 0.85509 0.85343 0.07910 0.17555 0.19201 1.17427 0.81411 0.74621 0.51323 0.92576 0.87196 0.86330 0.05529 0.21474 0.19923 1.17435 0.81394 0.75109 0.55028 0.92283 0.94744 0.74903 0.03782 0.08760 0.22132 1.17428 0.81398 0.74460 0.59885 0.90647 0.88602 0.85592 0.11933 -0.11355 0.29341 1.17432 0.81428 0.75170 0.68207 0.88955 0.85853 0.90442 0.18107 0.13069 0.15397 1.17453 0.81389 0.80710 0.13884 0.93871 0.80034 0.74938 0.11993 0.08160 0.15565 0.51795 0.23648 0.51447 0.22093 0.51377 0.22715 0.51880 0.23217 0.50532 0.22163 0.51683 0.25849 0.51651 0.25645 0.51382 0.24017 0.49443 0.34175 0.46863 0.14346 1.7755 -0.5993 1.1607 2.2043 -75.5221 -85.3695 -88.5726 13.6701 4.0908 4.3827 7.6327 -2.2148 -5.4179 13.6701 4.0908 4.3827 73.4385 -42.8802 -15.1033 5.0581 -31.9342 19.8735 13.7199 -17.6979 -9.0954 9.9264 -4161.3231 -696.2011 -244.8281 536.8003 86.9450 69.6868 -55.0723 10.6405 -53.6340 -837.2466 -814.4041 -157.5663 -14.9092 -2.7211 28.1544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016383 0.000000 4.064709 8.371812 0.000000 3.017939 9.209788 2.318098 0.000000 3.440621 4.253740 4.187932 5.011680 0.000000 4.864691 3.672185 4.835351 6.120992 1.434273 0.000000 3.265758 3.757542 5.286535 5.599652 1.427606 2.442847 0.000000 5.709329 1.396767 7.002656 7.816485 2.860024 2.436788 2.447144 0.000000 5.826121 2.380779 6.232813 7.427261 2.477382 1.398714 2.828596 1.420446 0.000000 4.572319 2.494959 6.596844 7.007705 2.473316 2.818626 1.408073 1.419004 2.457507 0.000000 2.860356 5.704395 2.756876 3.661220 1.456690 2.465934 2.566765 4.313700 3.771110 3.841651 0.000000 1.828488 6.772127 2.419754 2.437994 2.591545 3.808091 3.215848 5.378506 5.045698 4.617316 1.380340 0.000000 7.397863 1.467697 9.352658 9.901509 5.164877 4.889348 4.302473 2.454011 3.728923 2.895133 6.610342 7.499608 0.000000 2.779677 8.146564 1.402788 1.263899 3.899986 4.913507 4.683088 6.749966 6.250899 6.076308 2.484512 1.479822 8.944171 0.000000 5.390643 4.537476 4.457003 6.104667 2.186010 1.096668 3.437864 3.428019 2.157397 3.915291 2.648203 4.020585 5.850155 4.846955 0.000000 2.462548 4.640129 5.321802 5.169376 2.193166 3.445149 1.092698 3.425733 3.921025 2.151770 2.840883 2.992692 4.936005 4.454847 4.357987 0.000000 6.879726 2.561944 6.901633 8.301623 3.475419 2.181702 3.922201 2.169457 1.093839 3.439752 4.647442 5.979211 4.027052 7.086971 2.507811 5.014435 0.000000 4.897487 2.785599 7.449028 7.597975 3.454919 3.912524 2.163510 2.192295 3.455321 1.093968 4.725930 5.304267 2.590665 6.783839 5.009191 2.457320 4.349666 0.000000 3.810875 6.168365 2.255694 3.847568 2.158585 2.581436 3.493237 4.827008 3.979915 4.630934 1.098338 2.078130 7.235575 2.583884 2.284696 3.908463 4.660180 5.603213 0.000000 7.156564 2.133759 9.354722 9.755105 5.216524 5.120809 4.227173 2.778302 4.098831 2.881673 6.617068 7.402269 1.106774 8.857835 6.121724 4.727044 4.524751 2.385210 7.316237 0.000000 7.151440 2.133837 9.354896 9.751730 5.216754 5.120765 4.228556 2.778782 4.098701 2.883645 6.616742 7.400122 1.106812 8.855904 6.121363 4.729560 4.524165 2.389148 7.316969 1.810702 0.000000 8.492709 2.049382 10.316460 10.958106 6.141263 5.706348 5.367068 3.326024 4.429673 3.965656 7.596430 8.542838 1.099421 9.972519 6.586738 6.031863 4.486101 3.684857 8.153029 1.804886 1.804850 0.000000 1.393121 8.382033 3.896659 2.120804 4.600685 5.973455 4.624649 7.053750 7.056534 5.956544 3.686947 2.350232 8.790729 2.494041 6.331570 3.855654 8.075942 6.286014 4.408665 8.538906 8.532834 9.885161 0.000000 4.734269 9.363675 0.994074 2.359728 5.180595 5.808390 6.253856 7.996212 7.207051 7.579038 3.743862 3.260888 10.345472 1.954592 5.370145 6.228370 7.843614 8.412695 3.227353 10.338165 10.338066 11.310532 4.299013 0.000000 1.5844592 0.2490692 0.2155395 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5170 LenP2D= 17120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.09D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1009.63492876648 -1009.65125534205 -0.016326575569 -1009.85038191072 -0.199126568670 -1009.83836330130 0.012018609425 -1009.89806019441 -0.059696893113 -1009.90785782384 -0.009797629432 -1009.90862858335 -0.000770759510 -1009.90872176352 -0.000093180174 -1009.90873306591 -0.000011302388 -1009.90860596608 0.000127099828 -1009.90860549761 0.000000468471 -1009.90860618213 -0.000000684515 -1009.90860623155 -0.000000049419 -1009.90860625549 -0.000000023939 -1009.90860625766 -0.000000002169 -1009.90860625773 -0.000000000075 -1009.90860625772 0.000000000005 -1009.90860625775 -0.000000000028 -1009.90860626 18 1.006815934884e+03 -4.225485018093e+03 1.284183932627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98551049e-01 -2.35777400e-01 4.56643132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027505929 0.036743071 -0.003234329 0.010798901 -0.002442542 -0.004164207 -0.001204702 -0.029889678 0.001658692 -0.047028147 0.056076570 -0.001678016 -0.009766569 -0.003023105 -0.000836285 -0.003351005 -0.007430841 -0.001996041 -0.001859919 0.006974136 0.005878337 0.001104175 -0.009797793 -0.009522454 -0.000315177 0.000560631 0.000227764 0.001668658 0.003664329 0.003176839 0.013694415 -0.028101360 0.000601965 -0.024120076 0.002864372 0.004038947 0.008402430 -0.007138882 -0.008094888 0.029326864 -0.045750740 0.002096123 -0.002240934 -0.002016724 -0.001389781 -0.000844026 0.000038172 -0.000119995 0.003157365 -0.001117886 -0.001650182 0.003132938 0.003745919 0.003645780 -0.004005207 0.005187260 -0.002710529 0.001019207 0.002012361 0.008849735 -0.000347845 0.008765887 0.001361657 0.003947402 0.005580756 0.004637274 -0.013099922 -0.000690677 -0.000278518 0.004425245 0.005186766 -0.000497888 0.056076570 0.014083905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.92920079813 -1009.92920973125 -0.000008933117 -1009.92920966652 0.000000064729 -1009.92920976955 -0.000000103028 -1009.92920978588 -0.000000016336 -1009.92920978905 -0.000000003167 -1009.92920978924 -0.000000000191 -1009.92920978925 -0.000000000013 -1009.92920978923 0.000000000020 -1009.92920979 9 1.005959401839e+03 -4.182744915967e+03 1.263206842871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V V -88.093704 -18.816032 -18.807741 -18.772004 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57.406718 57.397331 57.396523 57.399296 57.397281 57.380377 105.854457 105.841562 105.841503 495.278914 1.005959401839D+03 PT1426.200S Thu Mar 1 10:15:28 2018 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 23 24 S O O O C C C C C C C C C C H H H H H H H H H H -0.027926 -0.254510 -0.428947 -0.239141 0.394234 -0.366098 -0.351028 0.331941 -0.365631 -0.378086 -0.255709 -0.279306 -0.540605 0.220027 0.245571 0.264592 0.259082 0.249030 0.273057 0.224679 0.227039 0.246008 0.163818 0.387909 0.00000 -9.97973 -9.96157 -9.95355 -9.92667 -9.92640 -9.91980 -9.91924 -9.91882 -9.91445 -7.69633 -5.71906 -5.71437 -5.70565 -1.02179 -0.98337 -0.93962 -0.79331 -0.76020 -0.70800 -0.69343 -0.66759 -0.64720 -0.59912 -0.56744 -0.54256 -0.51445 -0.49044 -0.46616 -0.44796 -0.43082 -0.42456 -0.41200 -0.40687 -0.40334 -0.39314 -0.38161 -0.36088 -0.35305 -0.35257 -0.34088 -0.31922 -0.31230 -0.30552 -0.28794 -0.28362 -0.27120 -0.24317 -0.24119 -0.22392 -0.18612 -0.10174 -0.04844 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0.02490 -0.00359 0.14461 0.08683 -0.05737 0.00040 0.03970 0.00887 0.25625 -0.06706 -0.85515 0.00601 0.01717 0.47570 -0.91245 -0.96168 0.23200 0.33637 -0.06816 0.93764 0.22920 -0.04198 -1.00390 -0.12443 0.58723 0.00416 -0.11430 -0.25805 -0.61856 0.25886 0.10554 0.11362 -0.15436 -0.01415 0.18330 0.05346 0.14021 0.19980 -0.33362 0.08361 -0.00009 0.03976 0.02718 -0.05769 -0.01941 0.04733 -0.00372 0.06438 0.00742 -0.04119 0.03853 0.01467 0.00775 -0.00988 -0.00926 -0.00251 0.00162 -0.01139 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22738 0.97737 1.00794 1.07293 0.91125 1.79610 1.79370 1.80695 0.21024 0.21203 0.21029 0.68335 0.63522 0.80067 0.58152 0.50704 0.89303 1.13233 0.85935 0.94658 0.90006 1.00405 1.15450 1.26956 0.20665 0.33677 0.44588 1.13235 0.85941 0.95268 0.88906 1.10277 1.10195 1.24379 0.32834 0.34209 0.48291 1.13254 0.85916 0.97365 0.86517 1.13974 1.16607 1.06626 0.30072 0.38094 0.39314 1.17434 0.81396 0.75439 0.41445 0.90412 0.89278 0.81656 -0.12970 -0.25316 0.11202 1.17441 0.81401 0.75511 0.55454 0.92801 0.89683 0.77677 0.10583 0.14974 0.22619 1.17439 0.81393 0.75260 0.58898 0.92203 0.90662 0.77543 0.07751 0.12796 0.21067 1.17449 0.81401 0.77920 0.32060 0.76131 0.93470 0.82494 -0.03338 -0.04418 0.14537 1.17434 0.81409 0.74793 0.56115 0.92827 0.89575 0.80786 0.06831 0.14580 0.22304 1.17431 0.81409 0.74584 0.53641 0.92188 0.89707 0.81995 0.05520 0.15002 0.25472 1.17439 0.81390 0.75448 0.56864 0.91947 0.91121 0.77390 -0.01367 0.10605 0.19936 1.17436 0.81397 0.73008 0.70535 0.89650 0.84429 0.84823 0.10005 -0.01184 0.22800 1.17435 0.81432 0.74885 0.68987 0.89082 0.81034 0.93398 0.18557 0.11751 0.17180 1.17462 0.81392 0.80431 0.19308 0.92177 0.77438 0.74526 0.11048 0.07095 0.15133 0.51547 0.25088 0.51363 0.23664 0.51114 0.23397 0.51507 0.24137 0.50913 0.22242 0.51135 0.26247 0.51131 0.26238 0.51258 0.23841 0.47504 0.35064 0.47145 0.13949 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 23 24 S O O O C C C C C C C C C C H H H H H H H H H H -0.068051 -0.255753 -0.435341 -0.277397 0.500241 -0.381446 -0.350119 0.322943 -0.366529 -0.369493 -0.207727 -0.328983 -0.537403 0.239893 0.233650 0.249723 0.254895 0.243562 0.268450 0.226182 0.226312 0.249013 0.174326 0.389054 0.00000 1.12127981e+00 -1.59154147e-01 -7.14600970e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8500 -0.4045 -0.1816 2.8843 -77.1405 -84.1503 -91.8099 15.0787 7.2432 4.4162 7.2264 0.2166 -7.4430 15.0787 7.2432 4.4162 120.1796 -50.2113 -53.6602 11.8285 -20.2978 -18.1843 13.8755 -15.3037 -18.7027 1.6868 -4552.1989 -766.4714 -281.8741 591.4902 288.0230 119.9446 -133.6168 78.4779 -170.7925 -877.6241 -874.9087 -171.0227 -7.2022 8.4271 45.1184 0 -1009.9292098 5.226E-9 1.263E-5 5.3726412,0.1610618,-5.5337031,11.2106549,5.3851318,3.2833009 C01 [X(C10H10O3S1)] 1.1212798 -0.1591541 -0.0714601 @ 0.000007982 -0.000002984 -0.000004644 0.000007777 0.000004895 -0.000000341 -0.000017471 0.000024395 -0.000003470 -0.000018578 -0.000002371 -0.000007999 0.000000308 -0.000018880 0.000010060 -0.000001867 0.000007367 -0.000001321 -0.000009305 0.000000093 -0.000021875 -0.000038990 0.000010668 0.000012628 0.000027060 -0.000017733 -0.000015007 0.000025408 0.000003922 0.000013967 -0.000034430 0.000027281 -0.000004659 0.000022217 -0.000016586 -0.000000790 -0.000005587 0.000009152 0.000011554 0.000020377 -0.000004661 0.000016518 -0.000000799 0.000001686 -0.000002426 -0.000011592 0.000001326 0.000010655 -0.000007370 0.000003919 0.000001811 -0.000004149 -0.000008882 -0.000001503 0.000005437 0.000002856 -0.000009018 0.000004541 -0.000010650 -0.000003315 0.000006458 -0.000011970 0.000005588 -0.000000166 -0.000005724 0.000003675 0.000009533 -0.000000025 -0.000001722 0.000013205 0.000002907 -0.000008368 200.1701999999999 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000268554 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24249.inp" -scrdir="/scratch/" chk=000268554-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 000268554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000098 0.000035 0.026369 0.007131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.6494753514 168 388 168 55 55 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 24 24 24 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 0 0 200.1701999999999 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016383 0.000000 4.064708 8.371812 0.000000 3.017938 9.209788 2.318098 0.000000 3.440620 4.253741 4.187931 5.011680 0.000000 4.864691 3.672185 4.835351 6.120992 1.434273 0.000000 3.265757 3.757543 5.286534 5.599651 1.427606 2.442847 0.000000 5.709329 1.396767 7.002655 7.816485 2.860024 2.436788 2.447145 0.000000 5.826121 2.380779 6.232813 7.427262 2.477382 1.398714 2.828597 1.420445 0.000000 4.572319 2.494960 6.596843 7.007705 2.473316 2.818625 1.408073 1.419004 2.457507 0.000000 2.860356 5.704396 2.756875 3.661220 1.456691 2.465934 2.566765 4.313701 3.771110 3.841651 0.000000 1.828487 6.772128 2.419753 2.437994 2.591545 3.808091 3.215847 5.378506 5.045699 4.617316 1.380340 0.000000 7.397863 1.467697 9.352658 9.901509 5.164877 4.889348 4.302473 2.454011 3.728922 2.895133 6.610342 7.499608 0.000000 2.779677 8.146564 1.402787 1.263900 3.899986 4.913507 4.683087 6.749966 6.250899 6.076307 2.484511 1.479821 8.944171 0.000000 5.390643 4.537477 4.457003 6.104668 2.186011 1.096668 3.437864 3.428019 2.157397 3.915291 2.648204 4.020585 5.850155 4.846955 0.000000 2.462547 4.640130 5.321801 5.169376 2.193166 3.445149 1.092698 3.425734 3.921026 2.151771 2.840884 2.992692 4.936005 4.454847 4.357987 0.000000 6.879726 2.561944 6.901633 8.301623 3.475419 2.181702 3.922201 2.169457 1.093839 3.439751 4.647443 5.979211 4.027052 7.086971 2.507812 5.014436 0.000000 4.897487 2.785599 7.449027 7.597974 3.454918 3.912523 2.163510 2.192295 3.455320 1.093968 4.725930 5.304267 2.590666 6.783838 5.009191 2.457320 4.349666 0.000000 3.810874 6.168366 2.255694 3.847568 2.158586 2.581437 3.493237 4.827008 3.979916 4.630934 1.098337 2.078130 7.235575 2.583884 2.284696 3.908463 4.660180 5.603213 0.000000 7.156564 2.133759 9.354721 9.755105 5.216524 5.120809 4.227174 2.778302 4.098831 2.881673 6.617069 7.402269 1.106773 8.857835 6.121724 4.727044 4.524751 2.385210 7.316237 0.000000 7.151441 2.133838 9.354896 9.751730 5.216755 5.120765 4.228557 2.778783 4.098701 2.883646 6.616743 7.400122 1.106812 8.855904 6.121364 4.729561 4.524165 2.389149 7.316970 1.810702 0.000000 8.492709 2.049382 10.316460 10.958106 6.141263 5.706347 5.367068 3.326024 4.429672 3.965656 7.596430 8.542838 1.099421 9.972518 6.586738 6.031864 4.486100 3.684857 8.153030 1.804886 1.804850 0.000000 1.393122 8.382034 3.896658 2.120803 4.600686 5.973456 4.624649 7.053750 7.056535 5.956545 3.686947 2.350232 8.790730 2.494041 6.331570 3.855654 8.075942 6.286014 4.408665 8.538906 8.532834 9.885161 0.000000 4.734269 9.363676 0.994074 2.359728 5.180595 5.808390 6.253855 7.996212 7.207051 7.579038 3.743862 3.260888 10.345472 1.954592 5.370145 6.228370 7.843614 8.412694 3.227353 10.338165 10.338066 11.310532 4.299013 0.000000 C10H10O3S 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 0 0 200.1701999999999 AuxInfo=1/0/N:13,6,7,9,10,11,5,8,12,14,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24SOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s2;s6s8;s7s8;s5;s1s11;s2;s3s4s12;s6;s7;s9;s10;s11;s13;s13;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5844596 0.2490692 0.2155395 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= 5886 NPrTT= 29726 LenC2= 5170 LenP2D= 17120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.09D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1009.66045377855 -1009.63499004225 0.025463736295 -1009.83911364904 -0.204123606781 -1009.80334816340 0.035765485640 -1009.91351086143 -0.110162698033 -1009.92811243119 -0.014601569765 -1009.92893646979 -0.000824038595 -1009.92917192852 -0.000235458734 -1009.92919280385 -0.000020875329 -1009.92919447072 -0.000001666870 -1009.92921922720 -0.000024756478 -1009.92921923494 -0.000000007740 -1009.92921927171 -0.000000036773 -1009.92921938701 -0.000000115301 -1009.92921940467 -0.000000017657 -1009.92921940515 -0.000000000479 -1009.92921940527 -0.000000000125 -1009.92921940527 0.000000000003 -1009.92921941 18 1.005959437428e+03 -4.182745042846e+03 1.263206910661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190906. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 1.38D+03 3.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 3.30D+02 2.77D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 1.37D+00 1.73D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 1.13D-03 3.85D-03. 57 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 2.05D-07 4.83D-05. 14 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 2.05D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 1.59D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.822 -9.324 142.636 -0.034 -0.050 57.239 650.175 -70.375 310.598 -0.144 -0.136 83.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.200S Thu Mar 1 10:19:20 2018 -88.09370 -18.81603 -18.80774 -18.77200 -10.04520 -9.97974 -9.96157 -9.95355 -9.92667 -9.92640 -9.91980 -9.91924 -9.91881 -9.91445 -7.69633 -5.71906 -5.71437 -5.70565 -1.02179 -0.98336 -0.93962 -0.79332 -0.76021 -0.70800 -0.69343 -0.66759 -0.64720 -0.59912 -0.56744 -0.54256 -0.51445 -0.49044 -0.46616 -0.44796 -0.43082 -0.42456 -0.41200 -0.40687 -0.40334 -0.39313 -0.38161 -0.36088 -0.35305 -0.35257 -0.34088 -0.31922 -0.31229 -0.30552 -0.28794 -0.28362 -0.27120 -0.24317 -0.24118 -0.22392 -0.18612 -0.10175 -0.04843 -0.02472 -0.00174 0.02751 0.03518 0.03539 0.04546 0.08221 0.09291 0.10168 0.11929 0.13474 0.14999 0.15206 0.15907 0.16508 0.17177 0.18239 0.19206 0.19853 0.22129 0.22181 0.23055 0.25643 0.25768 0.27508 0.28005 0.28308 0.28819 0.31230 0.31913 0.32753 0.33607 0.34227 0.35087 0.36445 0.36872 0.37422 0.39152 0.39819 0.40199 0.41753 0.42401 0.43090 0.43744 0.43815 0.44222 0.45554 0.47356 0.48524 0.49411 0.51763 0.56849 0.57241 0.57804 0.58672 0.60828 0.63409 0.64797 0.65472 0.67735 0.70674 0.72157 0.73071 0.76107 0.77086 0.77454 0.78111 0.81494 0.82806 0.86201 0.86483 0.90547 0.92954 0.95396 0.97120 0.98561 0.99051 1.02811 1.03586 1.04019 1.07538 1.10985 1.11422 1.15882 1.19067 1.21106 1.29197 1.35580 1.40966 1.46475 1.55906 1.71125 1.77423 5.09461 5.14375 5.24439 7.46297 22.24742 22.43016 22.50115 22.50504 22.56106 22.57322 22.64459 22.71400 22.75143 22.77760 41.44625 41.53593 41.54330 191.72067 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 23 24 S O O O C C C C C C C C C C H H H H H H H H H H -0.068160 -0.255758 -0.435348 -0.277371 0.500381 -0.381513 -0.350106 0.323050 -0.366563 -0.369519 -0.207913 -0.328824 -0.537379 0.239855 0.233667 0.249679 0.254887 0.243556 0.268512 0.226178 0.226304 0.249002 0.174330 0.389053 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 S O O O C C C C C C C C C C 0.106170 -0.255758 -0.046295 -0.277371 0.500381 -0.147846 -0.100426 0.323050 -0.111675 -0.125963 0.060599 -0.328824 0.164104 0.239855 0.00000 -1.12922299e+00 1.11836580e-01 3.17883693e-03 2.96821914e+02 -9.32384129e+00 1.42635710e+02 -3.41566981e-02 -4.95584278e-02 5.72393806e+01 -3.5979 -1.5258 -0.0010 0.0011 0.0013 2.3386 39.0410 49.2725 84.0309 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 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|A|A|A|A|A|A 39.0217 49.2156 84.0295 94.7202 113.7539 184.3308 184.7696 216.4092 232.7836 276.9911 310.8497 334.3784 368.6867 410.2849 413.2789 461.5219 463.8366 531.9031 532.4030 563.9540 601.6712 615.3534 669.1049 702.5040 740.2633 750.1392 808.0929 832.6586 834.6735 861.1176 924.4274 944.2815 960.7527 970.9035 982.0719 998.8258 1100.9726 1112.0654 1126.6642 1157.3407 1186.0606 1236.9579 1249.2045 1309.7196 1324.9154 1333.7667 1393.3572 1433.7609 1438.2802 1468.2938 1470.4335 1499.7220 1564.1860 1589.0262 1600.4377 1625.6296 2358.2813 2967.2102 3058.2457 3118.7352 3128.4525 3131.5208 3154.8468 3170.6998 3178.2788 3539.2899 4.4645 5.3213 10.0104 6.5011 3.9100 3.0604 4.1148 8.0839 1.3716 4.3232 6.9775 3.9690 1.1848 2.8893 9.5524 4.7120 2.8946 5.7289 1.9255 1.3567 4.5634 6.5458 5.8048 6.3030 3.6207 5.5204 1.3121 1.5599 2.4832 1.7736 1.3956 1.4474 5.3991 1.4068 8.8565 2.6283 1.8593 1.2592 1.3942 1.3293 1.3412 2.1768 3.3257 1.4340 2.9816 1.8989 2.2948 3.3990 1.2440 1.0494 1.0795 2.4247 6.5385 7.4216 6.8822 6.4075 1.0370 1.0327 1.1043 1.0877 1.0896 1.0999 1.0880 1.0952 1.0953 1.0643 0.0040 0.0076 0.0416 0.0344 0.0298 0.0613 0.0828 0.2231 0.0438 0.1954 0.3972 0.2615 0.0949 0.2866 0.9613 0.5913 0.3669 0.9550 0.3216 0.2542 0.9733 1.4604 1.5312 1.8327 1.1690 1.8302 0.5048 0.6372 1.0193 0.7749 0.7027 0.7604 2.9363 0.7813 5.0327 1.5449 1.3278 0.9175 1.0427 1.0490 1.1117 1.9624 3.0578 1.4493 3.0837 1.9903 2.6249 4.1168 1.5162 1.3330 1.3752 3.2131 9.4256 11.0410 10.3862 9.9766 3.3978 5.3569 6.0855 6.2332 6.2831 6.3549 6.3800 6.4869 6.5187 7.8553 2.0510 0.1915 0.1425 1.6200 4.4585 2.3764 1.0259 5.2927 0.8627 5.0582 7.1831 2.6021 27.5558 0.2811 18.1935 1.2459 18.7790 48.7248 113.6802 58.7244 12.2634 15.3515 21.4294 35.1967 0.0152 8.5608 10.8929 63.7156 27.2124 12.4269 23.2462 2.9018 203.5130 2.1104 51.8057 7.8181 469.2774 0.1929 74.3547 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