Gaussian 09 GINC-KIMIK2021 CBGUSER 000220243 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2450.inp" -scrdir="/scratch/" chk=000220243.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 000220243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 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 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 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 (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 1 1 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 10 2 3 6 7 8 6 8 9 10 11 12 8 13 14 15 16 17 18 19 20 1.4463 1.4468 1.7647 1.7644 1.2027 1.5357 1.5594 1.5333 1.529 1.1093 1.1087 1.5014 1.1127 1.1124 1.0971 1.0989 1.0984 1.1009 1.0961 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 6 6 6 6 8 8 9 1 1 1 5 5 11 1 1 1 8 8 13 4 4 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 7 6 7 7 8 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 119.3495 109.4081 109.3804 109.7149 109.021 97.8172 108.1824 111.157 111.4973 106.324 108.4585 111.0068 108.2926 111.4307 112.2113 111.3254 110.7293 102.8332 108.3704 112.9459 112.9812 110.13 110.5995 101.7154 123.4411 123.6541 112.8975 111.2962 111.5222 112.5048 106.7824 106.8684 107.5586 111.0083 111.4991 112.3531 107.3518 106.797 107.5639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 1 11 12 1 11 12 1 11 12 4 7 4 7 4 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 5 4 5 4 5 131.4518 8.6848 -106.0241 -95.8393 141.3937 26.6847 17.6546 -105.1124 140.1787 -121.2093 116.4887 1.7142 106.6578 -15.6442 -130.4188 -7.39 -129.6919 115.5335 -22.04 100.791 -145.4626 94.3406 -142.8284 -29.0819 -141.2186 -18.3876 95.3589 -163.3153 17.6367 77.2098 -101.8382 -42.2331 138.719 67.1637 -173.7026 -52.7446 -175.3203 -56.1867 64.7714 -57.5538 61.5798 -177.4621 175.4492 -64.9054 55.9358 56.4349 176.0803 -63.0785 -60.0257 59.6196 -179.5391 175.8452 -5.1092 -60.1512 118.8944 51.4906 -129.4638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 3570 NPrTT= 17630 LenC2= 3449 LenP2D= 12130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.08D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00276 0.00358 0.00396 0.01540 0.01819 0.04105 0.04535 0.04901 0.05459 0.05507 0.05603 0.05729 0.05787 0.06088 0.06531 0.07017 0.07524 0.07862 0.07923 0.08185 0.09931 0.10051 0.11019 0.13344 0.15688 0.15894 0.16005 0.16054 0.16070 0.16124 0.17050 0.21346 0.22842 0.24024 0.26260 0.27160 0.28771 0.29432 0.29638 0.30987 0.32326 0.32385 0.32724 0.32760 0.33569 0.33818 0.33936 0.34035 0.34116 0.34586 0.60495 0.88577 1.03491 RFO step: Lambda=-6.02024778D-09. 1 2 0.00038617 0.00000011 0.00000097 0.00000097 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 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.08603 3.09641 3.68579 3.65439 2.36652 2.90882 2.94425 2.95554 2.93044 2.08194 2.07793 2.89229 2.07833 2.08259 2.08853 2.08458 2.08787 2.08433 2.08654 2.08801 2.12520 1.93391 1.93418 1.90636 1.89323 1.59821 1.90826 1.93129 1.93302 1.85117 1.91324 1.92504 1.84630 1.80180 1.84160 1.99612 2.00034 1.95480 1.85155 1.88629 1.84141 1.97394 1.95490 1.94677 2.14012 2.11530 2.02745 1.90476 1.92135 1.94885 1.89198 1.88807 1.90768 1.91094 1.92419 1.95104 1.89644 1.88614 1.89391 2.50785 0.40538 -1.64873 -1.38777 2.79294 0.73883 0.53556 -1.56691 2.66217 -2.31851 1.84279 -0.24167 1.58884 -0.53305 -2.61751 -0.34646 -2.46835 1.73038 -0.56951 1.40111 -2.59063 1.46322 -2.84936 -0.55791 -2.67959 -0.70897 1.58247 -2.83284 0.33575 1.36740 -1.74720 -0.71077 2.45782 1.14643 -3.06227 -0.94002 -3.06898 -0.99450 1.12775 -0.99859 1.07589 -3.08505 3.08355 -1.11415 0.99405 0.97643 3.06191 -1.11307 -1.05562 1.02987 3.13807 -3.03981 0.07520 -0.97512 2.13989 1.24285 -1.92532 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00007 0.00007 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00032 -0.00028 -0.00031 -0.00039 -0.00036 -0.00038 -0.00028 -0.00025 -0.00028 0.00063 0.00066 0.00067 0.00067 0.00071 0.00072 0.00061 0.00064 0.00066 -0.00014 -0.00015 -0.00014 -0.00016 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 0.00063 0.00066 0.00062 0.00066 0.00063 0.00066 -0.00012 -0.00011 -0.00008 -0.00014 -0.00013 -0.00009 -0.00012 -0.00010 -0.00007 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00080 -0.00083 -0.00082 -0.00086 -0.00086 -0.00090 0.00002 -0.00005 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 -0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00008 -0.00012 -0.00013 -0.00012 0.00004 0.00007 0.00001 0.00003 0.00005 0.00008 0.00002 -0.00011 0.00008 0.00004 0.00001 -0.00001 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00003 0.00006 0.00009 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00005 0.00002 -0.00007 0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00026 -0.00023 -0.00025 -0.00034 -0.00030 -0.00032 -0.00022 -0.00019 -0.00021 0.00062 0.00070 0.00067 0.00064 0.00072 0.00068 0.00055 0.00063 0.00059 -0.00017 -0.00019 -0.00017 -0.00019 -0.00021 -0.00019 -0.00019 -0.00022 -0.00019 0.00062 0.00063 0.00066 0.00067 0.00063 0.00064 -0.00008 -0.00008 -0.00005 -0.00013 -0.00013 -0.00010 -0.00008 -0.00008 -0.00005 -0.00026 -0.00026 -0.00025 -0.00024 -0.00024 -0.00023 -0.00028 -0.00028 -0.00026 -0.00075 -0.00076 -0.00082 -0.00083 -0.00081 -0.00082 3.08605 3.09631 3.68587 3.65443 2.36652 2.90881 2.94418 2.95557 2.93045 2.08194 2.07792 2.89233 2.07833 2.08258 2.08853 2.08457 2.08787 2.08434 2.08654 2.08800 2.12516 1.93384 1.93414 1.90642 1.89331 1.59824 1.90822 1.93128 1.93302 1.85118 1.91327 1.92504 1.84632 1.80178 1.84159 1.99609 2.00036 1.95483 1.85159 1.88624 1.84143 1.97387 1.95491 1.94681 2.14015 2.11526 2.02746 1.90474 1.92134 1.94889 1.89199 1.88804 1.90769 1.91095 1.92418 1.95105 1.89644 1.88612 1.89392 2.50759 0.40515 -1.64898 -1.38811 2.79264 0.73852 0.53534 -1.56710 2.66196 -2.31789 1.84349 -0.24100 1.58947 -0.53233 -2.61683 -0.34591 -2.46772 1.73097 -0.56967 1.40091 -2.59080 1.46303 -2.84957 -0.55810 -2.67978 -0.70919 1.58228 -2.83222 0.33638 1.36805 -1.74654 -0.71014 2.45846 1.14635 -3.06235 -0.94007 -3.06911 -0.99462 1.12765 -0.99867 1.07581 -3.08510 3.08329 -1.11441 0.99380 0.97618 3.06166 -1.11330 -1.05589 1.02959 3.13781 -3.04056 0.07444 -0.97594 2.13906 1.24204 -1.92614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.001923 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.761571e-09 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 1 1 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 10 2 3 6 7 8 6 8 9 10 11 12 8 13 14 15 16 17 18 19 20 1.6331 1.6386 1.9504 1.9338 1.2523 1.5393 1.558 1.564 1.5507 1.1017 1.0996 1.5305 1.0998 1.1021 1.1052 1.1031 1.1049 1.103 1.1042 1.1049 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 6 6 6 6 8 8 9 1 1 1 5 5 11 1 1 1 8 8 13 4 4 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 7 6 7 7 8 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 121.7652 110.8048 110.8202 109.2263 108.4738 91.5708 109.3352 110.655 110.7539 106.0642 109.6206 110.2966 105.785 103.2355 105.5161 114.3694 114.6113 112.0018 106.0858 108.0762 105.5048 113.0983 112.0073 111.5417 122.6197 121.1976 116.1643 109.1346 110.085 111.661 108.4027 108.1783 109.3023 109.4887 110.2479 111.7865 108.6581 108.068 108.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 1 11 12 1 11 12 1 11 12 4 7 4 7 4 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 5 4 5 4 143.6892 23.2264 -94.4653 -79.5134 160.0238 42.3321 30.6854 -89.7774 152.5309 -132.8408 105.5842 -13.8466 91.0336 -30.5414 -149.9722 -19.8508 -141.4258 99.1433 -32.6303 80.2775 -148.4324 83.8361 -163.2561 -31.966 -153.529 -40.6212 90.6689 -162.3097 19.237 78.346 -100.1073 -40.7241 140.8226 65.6857 -175.455 -53.8593 -175.8397 -56.9804 64.6152 -57.2152 61.6441 -176.7603 176.6746 -63.8361 56.9551 55.9451 175.4345 -63.7743 -60.4823 59.007 179.7982 -174.1682 4.3089 -55.8701 122.6069 71.21 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.12739999999997 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0.01936 -0.00855 0.02222 -0.04196 0.06870 -0.07890 0.04252 -0.01488 0.01111 -0.00185 0.01035 0.08634 0.05370 0.03816 -0.03484 -0.00271 0.37800 0.30651 0.01643 0.17428 -0.37086 0.05739 0.35569 -0.20255 -0.96029 -0.19934 0.38087 -0.28958 0.11063 -0.70474 -0.05828 -0.14003 -0.01507 -0.08150 0.00559 -0.00480 0.00464 0.00292 0.01730 0.00984 -0.00613 0.00817 -0.00227 0.00149 -0.00170 -0.00229 0.00378 0.00072 0.00000 0.00001 -0.00016 0.00013 0.00014 -0.00044 0.00000 -0.00007 0.00102 0.00350 0.00001 0.00041 0.00004 0.00004 -0.00048 -0.00168 -0.00222 -0.00030 0.00378 -0.00546 0.01366 0.01512 -0.00737 0.02479 -0.03369 0.01947 -0.02392 -0.00926 -0.01746 -0.07603 -0.00314 -0.00838 0.00239 0.12258 0.01297 0.01657 0.02761 0.14196 0.01603 0.01065 -0.00096 0.00433 -0.00851 -0.06457 0.09099 -0.03980 0.05843 0.06474 -0.60349 0.31000 -0.80413 -0.13651 0.24523 0.25182 -0.21482 0.24023 0.87759 -0.07465 0.96895 -0.28014 0.19380 1.25984 0.35813 -0.28487 0.27784 -0.07979 0.66507 0.49289 0.53995 0.79476 -0.87826 1.07890 0.28915 0.29773 -0.06264 0.65982 0.38807 -0.13787 -0.18183 0.17336 0.44947 0.40616 -0.19495 -0.07224 0.09694 -0.38243 0.18926 -0.03775 -0.00861 -0.36388 0.47357 -0.34800 -0.29916 -0.61408 -0.22514 0.51337 -0.69367 -1.18426 0.43510 -0.05941 0.44761 -0.10369 -0.41131 0.15296 2.31160 0.41484 -0.62453 0.61523 0.48137 0.57806 0.12709 0.38285 0.00399 -0.04157 -0.00892 0.00085 -0.03962 0.00107 -0.04020 -0.05854 0.05467 -0.10617 0.02837 0.07086 -0.01364 0.00954 -0.00988 -0.00037 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74089 1.22760 0.97423 1.00744 1.15470 0.39354 1.80013 1.80015 1.80086 0.20815 0.20829 0.20696 0.75064 0.75584 0.76605 0.38418 0.45254 0.19195 1.13252 0.85908 0.95344 1.03192 1.13823 1.22576 1.05195 0.39122 0.46602 0.34185 1.13252 0.85908 0.95301 1.03292 1.17626 1.21462 1.02507 0.42625 0.45196 0.31935 1.13247 0.85916 0.97952 0.83411 1.19535 1.23736 0.96770 0.27431 0.31801 0.32310 1.17432 0.81399 0.72665 0.47832 0.86213 0.85474 0.88005 -0.02753 0.02796 -0.00737 1.17413 0.81403 0.71276 0.80814 0.86199 0.92080 0.95919 0.04485 0.19094 0.25271 1.17405 0.81404 0.71471 0.79525 0.89481 0.90826 0.97472 0.06115 0.13384 0.27329 1.17459 0.81381 0.79216 0.32444 0.89037 0.91319 0.67649 0.01111 0.08508 0.15893 1.17421 0.81426 0.72463 0.70593 0.93799 0.91625 0.87122 0.23072 0.21205 0.13247 1.17421 0.81427 0.72510 0.70921 0.89553 0.93478 0.89543 0.18228 0.22783 0.17818 0.49869 0.20208 0.49877 0.19578 0.48868 0.18638 0.48823 0.19210 0.51153 0.25447 0.51056 0.24147 0.51092 0.23933 0.50766 0.23719 0.51246 0.26003 0.51347 0.25827 -4.0976 1.3387 -0.3719 4.3267 -86.1213 -63.8103 -70.1997 -7.4605 1.8901 -3.0252 -12.7442 9.5668 3.1774 -7.4605 1.8901 -3.0252 -68.9521 -2.2407 7.7268 3.0749 6.0080 5.8200 -27.3042 -4.2207 0.0634 -9.3528 -1247.6108 -453.9222 -350.7129 6.8867 27.6324 -1.7161 6.1200 15.9303 -3.3850 -281.6246 -285.3471 -132.8895 -11.3223 6.3181 7.5376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.633057 0.000000 1.638552 2.858159 0.000000 3.991449 5.168213 4.698671 0.000000 2.794102 4.106890 3.494902 2.469672 0.000000 1.950436 2.955289 2.931530 3.696487 1.539283 0.000000 1.933820 2.941344 2.903899 2.428263 2.621633 2.783999 0.000000 2.778913 4.022341 3.596965 1.252306 1.558029 2.526844 1.530532 0.000000 3.456457 5.004720 3.406327 3.136533 1.564006 2.552238 3.460700 2.494423 0.000000 4.166437 5.225399 5.014338 2.914513 1.550723 2.542799 3.835890 2.540626 2.556063 0.000000 2.449885 2.866202 3.765988 4.071371 2.232184 1.101715 3.155791 2.994809 3.527261 2.714684 0.000000 2.482085 3.418094 2.973922 4.602912 2.233445 1.099592 3.711180 3.461320 2.675017 3.101909 1.824985 0.000000 2.503809 3.526266 2.918480 2.787564 3.394223 3.674763 1.099805 2.207452 3.842925 4.687736 4.186263 4.469262 0.000000 2.468522 2.863510 3.735005 2.864578 3.303189 3.285440 1.102058 2.195721 4.404124 4.241480 3.292480 4.300013 1.820489 0.000000 4.064337 5.508948 3.938589 4.114316 2.191067 2.832585 4.413800 3.465183 1.105200 2.762829 3.754254 2.564081 4.869970 5.303544 0.000000 4.312796 5.880657 4.235976 2.875484 2.201804 3.507448 3.876091 2.694460 1.103112 2.812739 4.388454 3.749003 4.109232 4.806334 1.791113 0.000000 3.059155 4.672891 2.555609 3.556224 2.223168 2.776439 3.290314 2.784246 1.104854 3.528558 3.856861 2.798448 3.437300 4.343278 1.789991 1.800916 0.000000 4.908614 6.074072 5.628510 2.627199 2.182332 3.494766 4.221866 2.736533 2.790626 1.102981 3.751730 4.061758 4.923042 4.659583 3.103072 2.594973 3.820221 0.000000 4.675056 5.700739 5.378892 3.959967 2.192953 2.823476 4.712366 3.505685 2.790594 1.104152 3.005740 3.002349 5.557616 5.168918 2.539130 3.157732 3.796829 1.793029 0.000000 4.336293 5.092733 5.475109 3.178130 2.213024 2.792009 3.932433 2.836517 3.532878 1.104925 2.519001 3.512590 4.907064 4.044865 3.787144 3.830723 4.399759 1.787004 1.792979 0.000000 1.8120195 0.8527475 0.7938747 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= 127 127 127 127 127 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 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= 3570 NPrTT= 17630 LenC2= 3421 LenP2D= 11898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.30D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -856.953880292960 -857.118507673603 -0.164627380643 -857.305090238017 -0.186582564414 -856.387935889483 0.917154348534 -857.396785125212 -1.008849235729 -857.473905194597 -0.077120069384 -857.475033057568 -0.001127862971 -857.475052053161 -0.000018995593 -857.475103864623 -0.000051811463 -857.475105490269 -0.000001625645 -857.475041911889 0.000063578379 -857.475042081598 -0.000000169709 -857.475042067109 0.000000014488 -857.475042118006 -0.000000050896 -857.475042125429 -0.000000007424 -857.475042125941 -0.000000000511 -857.475042126001 -0.000000000061 -857.475042126001 0.000000000000 -857.475042126 18 8.561299156880e+02 -3.425025733893e+03 1.008615701751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61210625e+00 5.26674088e-01 -1.46301210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.103695274 -0.013559186 -0.011442750 0.114076732 -0.043257863 -0.153432838 0.079498685 0.065940241 0.167295513 -0.058174018 -0.045469638 0.008187635 -0.004617707 -0.005169565 -0.004299328 -0.048833963 0.052637558 -0.025367507 -0.022920977 -0.065478416 0.018019928 0.040676010 0.045876886 -0.008178212 -0.003542383 0.002729614 0.011841560 -0.009767895 0.000557103 -0.002930040 0.004404331 -0.011474348 0.002953681 0.006238745 -0.007934067 0.006635567 0.001598475 0.010523640 -0.001553912 0.000971189 0.010410590 -0.004370971 -0.000098712 0.005424901 -0.003284412 -0.002978259 -0.002950037 -0.000199431 0.004775108 -0.001075617 0.002543743 -0.000810669 -0.001213046 0.002375771 0.000360732 0.006280311 0.000122545 0.002839849 -0.002799062 -0.004916542 0.167295513 0.042717630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.561306870205 -857.561468619713 -0.000161749508 -857.561457601870 0.000011017843 -857.561470964377 -0.000013362507 -857.561471358729 -0.000000394352 -857.561571249084 -0.000099890356 -857.561571207306 0.000000041778 -857.561571293981 -0.000000086675 -857.561571426183 -0.000000132202 -857.561571474254 -0.000000048070 -857.561571476880 -0.000000002626 -857.561571476991 -0.000000000111 -857.561571477032 -0.000000000041 -857.561571477035 -0.000000000003 -857.561571477 14 8.543988524522e+02 -3.359514940942e+03 9.773403604870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -88.295848 -18.802955 -18.770480 -18.768951 -10.037918 -9.972792 -9.970487 -9.967674 -9.920228 -9.916919 -7.888559 -5.908471 -5.906878 -5.905094 -1.001321 -0.971718 -0.881475 -0.806276 -0.740100 -0.687332 -0.652320 -0.613715 -0.580115 -0.509765 -0.473307 -0.459134 -0.453730 -0.441604 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15.952345 15.953945 15.956405 15.956191 18.404829 17.467239 17.472130 17.476005 2.637410 2.587986 2.846454 1.577215 1.635987 1.700146 1.342392 2.205440 1.689876 1.597352 1.211991 1.377608 1.523672 1.551215 1.615234 1.392795 1.966238 2.013028 1.647890 1.212515 1.369780 1.504357 1.314059 1.471570 2.121717 2.192450 2.275925 2.334605 2.274866 2.024183 3.183388 2.644720 2.345015 2.654874 1.129720 1.359199 1.314600 1.307167 1.264044 1.428910 1.160429 1.013917 1.273256 1.206381 1.266392 1.347912 1.352116 1.567742 1.481048 1.547079 1.382419 1.861644 1.554059 1.258765 1.502454 2.022755 1.574098 1.820288 1.687446 2.405577 2.049663 1.763445 2.359199 2.117063 2.289750 2.602896 2.650344 2.349554 2.225555 2.494047 2.319574 2.535426 2.493097 2.656450 2.687341 2.689986 2.593744 2.637720 2.528265 2.740094 2.658619 3.104039 2.821232 3.035826 3.214471 3.140680 2.812831 2.642818 2.703548 2.727613 2.628192 2.767790 2.766749 2.905071 2.940869 2.817252 3.023449 4.659010 4.638276 5.174672 13.883351 13.807383 13.895561 29.701996 57.415816 57.410049 57.386674 57.397226 57.398154 57.381751 105.856917 105.856100 105.842724 495.304311 8.543988524522D+02 PT1499.700S Wed Dec 6 05:10:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C H H H H H H H H H H 1.175862 -0.591982 -0.591044 -0.121084 0.216737 -0.739561 -0.744109 0.159833 -0.719736 -0.736829 0.299226 0.305456 0.324940 0.319663 0.234000 0.247971 0.249745 0.255143 0.227507 0.228262 0.00000 -9.97279 -9.97049 -9.96767 -9.92023 -9.91692 -7.88856 -5.90847 -5.90688 -5.90509 -1.00132 -0.97172 -0.88148 -0.80628 -0.74010 -0.68733 -0.65232 -0.61372 -0.58011 -0.50976 -0.47331 -0.45913 -0.45373 -0.44160 -0.41822 -0.41662 -0.39979 -0.39892 -0.38107 -0.36373 -0.35597 -0.35023 -0.34484 -0.32950 -0.25853 -0.25233 -0.24544 -0.24192 -0.23032 -0.11306 -0.08917 -0.04714 -0.02865 -0.00179 0.05483 0.07645 0.08020 0.09044 0.10524 0.11157 0.12339 0.13249 0.13977 0.15168 0.15821 0.16740 0.17840 0.18616 0.20139 0.22018 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74104 1.22737 0.97756 1.00595 1.13829 0.58970 1.79686 1.79807 1.79662 0.20921 0.20976 0.20812 0.69725 0.70685 0.70640 0.42952 0.51582 0.28602 1.13289 0.85889 0.98015 1.02174 1.02146 1.21702 1.01418 0.38983 0.50605 0.40396 1.13288 0.85892 0.97816 1.02240 1.21836 1.18418 0.85294 0.50172 0.48815 0.31219 1.13257 0.85907 0.98290 0.86248 1.16742 1.22897 0.96145 0.28968 0.34109 0.33414 1.17438 0.81400 0.72702 0.50056 0.85588 0.84581 0.87346 -0.01708 0.02221 0.00378 1.17439 0.81399 0.72182 0.80895 0.79999 0.90795 0.91722 0.06385 0.24682 0.23185 1.17430 0.81402 0.72127 0.79926 0.83889 0.84787 0.97708 0.07558 0.13593 0.29430 1.17470 0.81382 0.79489 0.35909 0.87124 0.89997 0.65966 -0.00219 0.08126 0.16308 1.17425 0.81428 0.72382 0.72035 0.94481 0.90494 0.85633 0.22545 0.19571 0.12738 1.17425 0.81429 0.72522 0.71505 0.87776 0.93187 0.89713 0.16525 0.21819 0.18132 0.50488 0.19966 0.50452 0.19289 0.49725 0.18134 0.49597 0.19109 0.50830 0.26684 0.50859 0.24962 0.50466 0.23160 0.50569 0.23798 0.50882 0.26703 0.50975 0.26873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C H H H H H H H H H H 0.959586 -0.546183 -0.549902 -0.159772 0.199977 -0.686829 -0.678504 0.184484 -0.687324 -0.700322 0.295462 0.302588 0.321411 0.312933 0.224861 0.241789 0.263741 0.256333 0.224146 0.221523 0.00000 -1.65224762e+00 4.33614635e-01 -6.33179805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1996 1.1021 -1.6094 4.6305 -87.7413 -64.8193 -70.4676 -8.1296 0.9771 -2.5054 -13.3986 9.5234 3.8751 -8.1296 0.9771 -2.5054 -80.6946 -4.5125 -11.3793 1.6503 5.8408 2.4484 -27.4187 -8.7197 -4.7180 -8.9801 -1393.8887 -477.4478 -378.4106 -1.3056 19.6236 -9.9104 2.0707 -17.4166 -4.9655 -304.3560 -305.0464 -142.0876 -10.5573 -0.6805 -0.0368 0 -857.5615715 7.636E-9 1.35E-5 -9.9615004,7.0804214,2.881079,-6.0441856,0.7264219,-1.8627323 C01 [X(C6H10O3S1)] -1.6522476 0.4336146 -0.6331798 @ 0.000011903 0.000016879 0.000067400 0.000008551 0.000001414 -0.000018955 -0.000001063 -0.000021402 -0.000059640 -0.000001166 -0.000000215 0.000002918 0.000001398 -0.000010638 0.000005486 -0.000015181 0.000006266 -0.000007828 0.000004457 -0.000018224 -0.000002288 -0.000000958 0.000013977 -0.000001792 0.000000401 0.000005146 0.000007816 -0.000002841 0.000001077 -0.000000581 -0.000004212 -0.000002818 -0.000002041 -0.000000857 -0.000001084 -0.000003363 -0.000002878 0.000006249 0.000000587 -0.000001597 0.000003651 -0.000004030 0.000003495 0.000000551 0.000000778 0.000008042 0.000001866 0.000001730 0.000004138 0.000001386 -0.000000926 -0.000002489 -0.000001432 0.000005752 -0.000002631 -0.000002915 0.000005623 -0.000006509 0.000000268 0.000003352 152.12739999999997 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000220243 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28382.inp" -scrdir="/scratch/" chk=000220243-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 000220243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 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 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 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 (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| 0.000070 0.000019 0.002177 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.469028e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.2141541447 128 292 128 43 43 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.633057 0.000000 1.638552 2.858160 0.000000 3.991448 5.168212 4.698671 0.000000 2.794101 4.106890 3.494902 2.469672 0.000000 1.950436 2.955289 2.931530 3.696487 1.539283 0.000000 1.933821 2.941344 2.903899 2.428262 2.621632 2.783999 0.000000 2.778913 4.022341 3.596964 1.252305 1.558029 2.526844 1.530532 0.000000 3.456457 5.004721 3.406327 3.136533 1.564007 2.552238 3.460700 2.494423 0.000000 4.166437 5.225399 5.014338 2.914513 1.550723 2.542799 3.835890 2.540626 2.556063 0.000000 2.449885 2.866202 3.765988 4.071371 2.232184 1.101715 3.155792 2.994810 3.527262 2.714685 0.000000 2.482084 3.418093 2.973923 4.602911 2.233445 1.099591 3.711180 3.461320 2.675018 3.101909 1.824985 0.000000 2.503809 3.526266 2.918479 2.787564 3.394223 3.674763 1.099805 2.207452 3.842925 4.687736 4.186263 4.469262 0.000000 2.468522 2.863510 3.735005 2.864578 3.303189 3.285440 1.102059 2.195721 4.404124 4.241480 3.292480 4.300013 1.820489 0.000000 4.064336 5.508948 3.938589 4.114315 2.191067 2.832585 4.413800 3.465183 1.105200 2.762829 3.754255 2.564082 4.869970 5.303544 0.000000 4.312796 5.880657 4.235975 2.875483 2.201804 3.507448 3.876091 2.694460 1.103112 2.812739 4.388455 3.749003 4.109232 4.806334 1.791114 0.000000 3.059155 4.672891 2.555609 3.556223 2.223168 2.776439 3.290314 2.784246 1.104854 3.528557 3.856862 2.798448 3.437300 4.343278 1.789991 1.800916 0.000000 4.908614 6.074072 5.628510 2.627199 2.182332 3.494766 4.221866 2.736533 2.790627 1.102981 3.751731 4.061758 4.923042 4.659583 3.103072 2.594973 3.820222 0.000000 4.675055 5.700739 5.378892 3.959967 2.192953 2.823476 4.712365 3.505685 2.790595 1.104151 3.005740 3.002350 5.557616 5.168917 2.539130 3.157732 3.796830 1.793029 0.000000 4.336293 5.092733 5.475109 3.178130 2.213025 2.792009 3.932433 2.836517 3.532879 1.104926 2.519001 3.512591 4.907064 4.044865 3.787144 3.830723 4.399759 1.787004 1.792979 0.000000 C6H10O3S 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,7,6,8,5,4,2,3,1/E:(1,2)(8,9)/CRV:5.3,7.1,8.1,9.1/rA:20SO1O1O1CCCC3CCHHHHHHHHHH/rB:s1;s1;;;s1s5;s1;s4s5s7;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.8120194 0.8527475 0.7938748 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= 3570 NPrTT= 17630 LenC2= 3421 LenP2D= 11898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.30D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -856.994078523855 -857.110448075856 -0.116369552002 -857.169106258626 -0.058658182770 -856.249465887840 0.919640370786 -857.512067580697 -1.262601692857 -857.480662570017 0.031405010680 -857.484504022948 -0.003841452931 -857.559833485710 -0.075329462763 -857.561335098323 -0.001501612612 -857.561489584961 -0.000154486639 -857.561498709117 -0.000009124156 -857.561503034156 -0.000004325039 -857.561504776232 -0.000001742076 -857.561574254681 -0.000069478449 -857.561574370558 -0.000000115877 -857.561574269962 0.000000100596 -857.561574430713 -0.000000160752 -857.561574433952 -0.000000003238 -857.561574434310 -0.000000000358 -857.561574434397 -0.000000000087 -857.561574434418 -0.000000000021 -857.561574434432 -0.000000000014 -857.561574434 22 8.543988273005e+02 -3.359514912433e+03 9.773403565531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164163. 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= 8256 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= 5.80D-15 1.59D-09 XBig12= 2.03D+02 7.52D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 1.21D+02 2.36D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 3.88D-01 8.33D-02. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 1.01D-04 1.27D-03. 40 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 8.52D-09 1.05D-05. 5 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 7.18D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 1.59D-09 XBig12= 2.94D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.152 0.114 87.885 2.117 -1.359 85.400 221.159 14.693 168.637 16.031 -16.047 198.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602S Wed Dec 6 05:13:35 2017 -88.29585 -18.80295 -18.77048 -18.76895 -10.03792 -9.97279 -9.97049 -9.96767 -9.92023 -9.91692 -7.88856 -5.90847 -5.90688 -5.90509 -1.00132 -0.97172 -0.88147 -0.80628 -0.74010 -0.68733 -0.65232 -0.61372 -0.58012 -0.50977 -0.47331 -0.45914 -0.45373 -0.44160 -0.41822 -0.41662 -0.39979 -0.39892 -0.38106 -0.36373 -0.35597 -0.35023 -0.34484 -0.32950 -0.25853 -0.25233 -0.24544 -0.24192 -0.23032 -0.11306 -0.08917 -0.04714 -0.02865 -0.00178 0.05483 0.07645 0.08020 0.09044 0.10524 0.11157 0.12340 0.13249 0.13977 0.15169 0.15821 0.16740 0.17840 0.18616 0.20139 0.22018 0.23169 0.24596 0.26296 0.27288 0.28528 0.29959 0.30184 0.33983 0.35091 0.36512 0.38031 0.39043 0.40297 0.43253 0.44390 0.47087 0.49949 0.50582 0.51427 0.56602 0.60751 0.62350 0.63532 0.70055 0.72690 0.74520 0.75246 0.77786 0.78918 0.81964 0.84019 0.87304 0.89233 0.91865 0.94164 0.95429 1.03243 1.04018 1.07289 1.10027 1.12625 1.12720 1.14483 1.17953 1.20540 1.23600 1.29100 1.41708 1.46037 1.66627 5.08011 5.09757 5.10140 7.31711 22.36994 22.51975 22.55450 22.58842 22.61170 22.62976 41.41551 41.41943 41.50964 191.54678 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 S O O O C C C C C C H H H H H H H H H H 0.959576 -0.546188 -0.549904 -0.159775 0.199921 -0.686819 -0.678433 0.184477 -0.687307 -0.700301 0.295470 0.302590 0.321392 0.312913 0.224867 0.241790 0.263739 0.256328 0.224144 0.221521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O C C C C C C 0.959576 -0.546188 -0.549904 -0.159775 0.199921 -0.088758 -0.044129 0.184477 0.043089 0.001691 0.00000 1.67496770e+00 -3.77171902e-01 -6.09122514e-01 1.11151502e+02 1.13678968e-01 8.78852147e+01 2.11745000e+00 -1.35929953e+00 8.53995491e+01 -9.2846 0.0005 0.0017 0.0022 8.1993 12.9330 36.8183 93.5113 168.4485 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 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 36.5821 93.4545 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