Gaussian 09 GINC-KIMIK2028 CBGUSER 000048386 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11970.inp" -scrdir="/scratch/" chk=000048386.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048386 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 4 10 7 7 11 26 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 12 24 25 27 28 29 13 30 31 32 1.8501 1.8027 1.2311 1.3896 1.4441 1.0152 1.5533 1.5532 1.5468 1.5275 1.0964 1.0985 1.5274 1.0981 1.0951 1.0938 1.0951 1.0933 1.0928 1.096 1.0928 1.4948 1.0936 1.0919 1.0923 1.093 1.0931 1.3379 1.0878 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 12 12 24 3 3 3 27 27 28 10 10 13 12 12 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 26 26 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 27 28 29 28 29 29 13 30 30 31 32 32 97.2676 122.1814 119.6281 118.0432 108.6781 108.6861 108.6996 108.9221 110.9265 110.8729 115.8465 111.2009 109.5301 108.3752 106.3995 104.8188 115.8454 108.93 111.8411 107.4503 109.1881 102.674 123.0463 123.3461 113.6074 111.7043 109.7225 111.6734 107.636 108.6657 107.2579 112.2977 109.0752 112.7804 106.6853 108.925 106.7506 110.1776 110.8827 110.9666 110.234 105.7756 108.6742 108.6371 108.5214 110.0583 109.9343 110.1196 109.5438 123.872 117.8687 118.2369 120.4118 121.6067 117.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 4 4 4 11 11 26 26 7 7 7 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 24 24 25 25 10 10 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 5 6 7 12 24 25 2 4 2 4 27 28 29 27 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 30 13 30 13 30 31 32 31 32 -179.1731 -60.7687 59.999 179.9976 -57.6872 63.1895 -0.0022 179.8573 175.4967 -4.6438 -162.3087 78.1896 -41.6717 22.1242 -97.3775 142.7613 -177.8535 57.8407 -57.5422 63.8912 -60.4146 -175.7976 -58.4077 177.2865 61.9036 -57.4132 -178.6376 68.5729 60.837 -60.3873 -173.1768 -176.8317 61.9439 -50.8456 -120.708 59.433 119.8591 -59.9999 -1.2977 178.8433 55.155 174.4365 -66.7731 -179.0887 -59.8072 58.9832 -66.8358 52.4457 171.2361 -60.938 -178.9823 62.595 61.0761 -56.9681 -175.3908 171.7416 53.6973 -64.7254 120.8633 -60.8935 -1.8338 176.4094 -119.1394 59.1038 179.1326 -0.931 0.8954 -179.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6859 LenP2D= 22315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.35D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00081 0.00296 0.00351 0.00397 0.00418 0.00532 0.00571 0.01075 0.01578 0.01708 0.02487 0.02916 0.02924 0.03407 0.03602 0.03726 0.04617 0.04674 0.05221 0.05417 0.05502 0.05623 0.05644 0.06142 0.06279 0.06653 0.07500 0.07754 0.08214 0.08632 0.08879 0.10855 0.12201 0.12755 0.13846 0.15183 0.15632 0.15844 0.15949 0.15997 0.16002 0.16004 0.16006 0.16040 0.16058 0.16113 0.16547 0.17265 0.17388 0.18079 0.19440 0.20896 0.22085 0.22175 0.22584 0.22964 0.23651 0.26863 0.27022 0.27578 0.27901 0.29468 0.29719 0.31368 0.33214 0.33848 0.33954 0.34013 0.34169 0.34202 0.34289 0.34352 0.34396 0.34434 0.34466 0.34545 0.34555 0.34606 0.34698 0.34922 0.35081 0.35398 0.35495 0.35874 0.40534 0.45181 0.48530 0.58544 0.85301 RFO step: Lambda=-1.91182221D-08. 1 2 3 0.00129675 0.00000129 0.00000000 0.00000112 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.67787 3.62163 2.40489 2.60719 2.76982 1.94182 2.95703 2.92684 2.94557 2.92051 2.09097 2.09275 2.91124 2.08900 2.09180 2.08539 2.08842 2.08723 2.08852 2.08856 2.08878 2.84253 2.08364 2.08526 2.09021 2.08966 2.08302 2.56506 2.07764 2.07012 2.07310 1.77164 2.13856 2.03431 2.10966 1.79570 1.94099 1.93487 1.97806 1.89779 1.91371 1.99090 1.89050 1.89371 1.91331 1.91026 1.86058 2.01072 1.86580 1.90142 1.93087 1.91889 1.82646 2.14286 2.11116 2.02743 1.94813 1.91568 1.94716 1.89160 1.87825 1.88078 1.95259 1.92177 1.94098 1.87358 1.88268 1.88971 1.90103 1.89026 1.85917 1.95720 1.93802 1.91487 1.94201 1.94222 1.87908 1.89717 1.90052 1.90206 2.16961 2.02598 2.08757 2.11958 2.12384 2.03975 3.12439 -1.03571 1.09824 3.09217 -1.05807 1.00059 -0.02699 3.05189 3.07614 -0.12816 -2.04504 2.11952 0.03624 1.13664 -0.98199 -3.06527 3.11152 0.97580 -1.03748 1.01379 -1.12194 -3.13522 -1.11913 3.02833 1.01505 -1.07317 3.05681 1.09218 0.93983 -1.21337 3.10518 3.06386 0.91066 -1.05397 -2.66498 0.53809 1.65626 -1.42386 -0.51522 2.68785 0.97603 3.07365 -1.12608 3.09921 -1.08636 0.99710 -1.14905 0.94857 3.03203 -1.14877 3.05248 0.95780 0.96955 -1.11240 3.07611 2.97828 0.89634 -1.19834 2.02626 -1.12189 -0.06569 3.06934 -2.21491 0.92012 3.12308 -0.01153 -0.01174 3.13685 -0.00003 0.00005 -0.00004 0.00002 0.00001 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-0.00011 -0.00008 0.00153 0.00153 0.00151 0.00174 0.00174 0.00173 -0.00003 0.00002 0.00001 -0.00008 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00011 0.00015 0.00014 0.00013 0.00017 0.00017 0.00010 0.00014 0.00013 0.00062 0.00060 0.00060 0.00058 0.00068 0.00066 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 0.00037 0.00037 0.00039 0.00032 0.00032 0.00034 0.00032 0.00032 0.00034 -0.00013 -0.00007 -0.00019 -0.00014 -0.00019 -0.00014 0.00003 -0.00002 -0.00002 -0.00007 -0.00013 0.00021 -0.00001 0.00001 0.00002 -0.00001 0.00007 0.00005 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00005 -0.00007 -0.00003 0.00000 0.00007 -0.00004 0.00004 -0.00005 -0.00002 0.00007 0.00006 -0.00001 0.00004 -0.00010 -0.00006 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00001 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0.00085 0.00085 0.00071 0.00074 0.00074 -0.00082 -0.00077 -0.00085 -0.00080 -0.00100 -0.00095 0.00002 0.00012 -0.00003 0.00006 3.67767 3.62187 2.40487 2.60722 2.76983 1.94181 2.95708 2.92688 2.94560 2.92053 2.09098 2.09275 2.91125 2.08900 2.09181 2.08541 2.08842 2.08723 2.08851 2.08858 2.08877 2.84247 2.08361 2.08525 2.09023 2.08966 2.08302 2.56509 2.07763 2.07012 2.07311 1.77167 2.13861 2.03429 2.10962 1.79574 1.94105 1.93487 1.97803 1.89773 1.91370 1.99088 1.89057 1.89370 1.91332 1.91023 1.86055 2.01078 1.86583 1.90144 1.93090 1.91879 1.82640 2.14284 2.11126 2.02735 1.94815 1.91568 1.94716 1.89157 1.87827 1.88077 1.95261 1.92174 1.94100 1.87357 1.88268 1.88972 1.90100 1.89028 1.85900 1.95725 1.93810 1.91492 1.94213 1.94217 1.87903 1.89713 1.90050 1.90211 2.16960 2.02601 2.08756 2.11960 2.12384 2.03973 3.12398 -1.03609 1.09788 3.09080 -1.05940 0.99923 -0.02682 3.05204 3.07579 -0.12854 -2.04311 2.12145 0.03818 1.13911 -0.97951 -3.06278 3.11145 0.97566 -1.03761 1.01362 -1.12216 -3.13544 -1.11921 3.02819 1.01491 -1.07313 3.05675 1.09216 0.93995 -1.21335 3.10524 3.06388 0.91057 -1.05402 -2.66419 0.53892 1.65704 -1.42305 -0.51436 2.68874 0.97564 3.07324 -1.12650 3.09891 -1.08668 0.99677 -1.14939 0.94820 3.03165 -1.14805 3.05321 0.95854 0.97037 -1.11155 3.07696 2.97900 0.89707 -1.19760 2.02544 -1.12266 -0.06654 3.06854 -2.21591 0.91917 3.12310 -0.01141 -0.01177 3.13691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.006447 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.654315e-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 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 4 10 7 7 11 26 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 12 24 25 27 28 29 13 30 31 32 1.9462 1.9165 1.2726 1.3797 1.4657 1.0276 1.5648 1.5488 1.5587 1.5455 1.1065 1.1074 1.5406 1.1055 1.1069 1.1035 1.1051 1.1045 1.1052 1.1052 1.1053 1.5042 1.1026 1.1035 1.1061 1.1058 1.1023 1.3574 1.0994 1.0955 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 12 12 24 3 3 3 27 27 28 10 10 13 12 12 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 26 26 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 27 28 29 28 29 29 13 30 30 31 32 32 101.5073 122.5305 116.5575 120.8748 102.8859 111.2105 110.86 113.3344 108.7354 109.6476 114.0701 108.3176 108.5017 109.6245 109.45 106.6035 115.2058 106.9023 108.9432 110.6309 109.9444 104.6484 122.7771 120.9607 116.1631 111.6194 109.7606 111.5642 108.3807 107.6159 107.7607 111.8749 110.1096 111.2102 107.3485 107.8698 108.2726 108.9207 108.304 106.5227 112.1395 111.0401 109.7142 111.2691 111.2812 107.6635 108.6998 108.8918 108.9801 124.3095 116.0803 119.6092 121.4429 121.687 116.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 4 4 4 11 11 26 26 7 7 7 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 24 24 25 25 10 10 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 5 6 7 12 24 25 2 4 2 4 27 28 29 27 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 30 13 30 13 30 31 32 31 179.0146 -59.3416 62.9244 177.1682 -60.6228 57.3296 -1.5467 174.8606 176.2496 -7.3432 -117.1721 121.4393 2.0762 65.1246 -56.2639 -175.6271 178.2771 55.9091 -59.4434 58.0858 -64.2822 -179.6347 -64.1216 173.5104 58.1579 -61.4884 175.1422 62.5772 53.8482 -69.5213 177.9138 175.5465 52.1771 -60.3879 -152.6923 30.8303 94.8965 -81.5809 -29.5202 154.0024 55.9222 176.107 -64.5196 177.5716 -62.2436 57.1297 -65.8358 54.349 173.7224 -65.8194 174.894 54.8777 55.5509 -63.7357 176.2481 170.643 51.3564 -68.6599 116.0964 -64.2795 -3.7639 175.8602 -126.9048 52.7193 178.939 -0.6603 -0.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728699 0.000000 3.113464 2.304876 0.000000 1.850078 2.449882 2.458702 0.000000 2.770557 3.516735 2.990696 1.553262 0.000000 2.770668 2.809120 3.805370 1.553228 2.527814 0.000000 2.765942 1.231122 1.389597 1.546822 2.553737 2.552886 0.000000 4.205025 3.694222 3.602779 2.610463 1.527479 3.112046 3.094888 0.000000 3.205082 4.333701 5.060679 2.610388 3.081194 1.527444 3.952259 3.764439 0.000000 1.802697 3.513511 3.643722 2.741591 4.154324 3.070404 3.057783 5.351716 3.728235 0.000000 4.433238 2.836461 1.444092 3.832197 4.341563 5.032574 2.480711 4.677854 6.391695 4.636616 0.000000 2.709849 4.919167 4.779026 4.123254 5.401449 4.458961 4.448698 6.715647 4.829541 1.494843 5.634253 0.000000 3.770679 5.466304 5.206678 5.108255 6.405485 5.566239 5.099119 7.678177 6.100045 2.500726 5.762522 1.337853 0.000000 2.944903 4.445702 3.983922 2.201455 1.096385 2.782090 3.513379 2.142689 2.742908 4.472063 5.374520 5.580628 6.706211 0.000000 2.917366 3.928311 2.693523 2.181762 1.098483 3.484440 2.804624 2.118329 4.062708 4.453366 3.972669 5.560422 6.434982 1.739191 0.000000 3.748516 2.766400 4.092053 2.173727 2.748264 1.098134 2.794681 2.741624 2.131895 4.046186 5.183661 5.480754 6.520307 3.115615 3.769524 0.000000 3.053329 2.668007 4.067496 2.208471 3.497288 1.095090 2.752429 4.074935 2.152169 2.671648 5.133489 4.028859 5.047549 3.820880 4.349604 1.712545 0.000000 4.547650 3.169934 3.145160 2.858537 2.182993 3.477857 2.750501 1.093837 4.459985 5.481141 3.963108 6.889073 7.711807 3.068811 2.515539 3.000011 4.253953 0.000000 4.924419 4.719915 4.310034 3.537230 2.159066 4.109366 4.049915 1.095144 4.534628 6.255426 5.313874 7.548985 8.515334 2.469023 2.391784 3.763480 5.118120 1.766827 0.000000 4.618055 3.909965 4.372431 2.944494 2.182229 2.862657 3.565600 1.093335 3.344705 5.583661 5.443405 6.985472 8.026545 2.491919 3.046818 2.224837 3.817256 1.776898 1.762150 0.000000 3.621273 4.856293 5.311389 2.909195 2.787644 2.189513 4.337952 3.330057 1.092808 4.537568 6.684534 5.625320 6.904706 2.167276 3.764463 2.500873 3.075865 4.219519 3.891512 2.882991 0.000000 4.187644 4.843928 5.926255 3.534097 4.050110 2.151374 4.703803 4.481299 1.095970 4.392940 7.182428 5.439512 6.688398 3.733753 5.081309 2.427597 2.432385 5.125564 5.256829 3.840956 1.755882 0.000000 2.831523 4.823848 5.294671 2.928737 3.533139 2.195444 4.320499 4.525533 1.092816 3.311619 6.654576 4.146408 5.469350 3.087211 4.342070 3.068351 2.556064 5.225380 5.244972 4.278762 1.778520 1.756634 0.000000 2.418893 2.866333 3.101872 2.880185 4.350339 3.358411 2.604146 5.376491 4.364844 1.093573 3.843403 2.135700 2.620292 4.903753 4.571372 4.145771 2.862277 5.284025 6.324417 5.674141 5.158182 4.993097 4.163296 0.000000 2.418841 3.627556 4.319040 2.934662 4.384370 2.672248 3.420349 5.443571 3.182048 1.091950 5.335510 2.077126 3.148490 4.601023 4.917850 3.630372 2.028377 5.638917 6.405270 5.458254 4.150201 3.626912 2.798082 1.775653 0.000000 2.804775 3.198060 1.015213 2.568878 2.797894 4.088736 2.087219 3.676356 5.119675 3.736620 2.120037 4.708898 5.183491 3.654435 2.196685 4.512579 4.492300 3.441690 4.212633 4.560550 5.252869 6.092880 5.225839 3.422453 4.527974 0.000000 4.965090 3.863563 2.070408 4.509299 4.736755 5.847495 3.345321 5.062900 7.116180 5.401112 1.092265 6.278676 6.351975 5.729383 4.134100 6.009744 6.063109 4.368618 5.505096 5.957530 7.293567 7.978743 7.343964 4.692370 6.192228 2.304511 0.000000 4.550364 3.070096 2.069533 4.250344 5.042309 5.348200 2.892484 5.538713 6.713842 4.376092 1.093043 5.194449 5.103477 6.021857 4.735938 5.618539 5.241680 4.881871 6.257198 6.225430 7.153209 7.462026 6.862587 3.449476 5.121039 2.694820 1.789380 0.000000 5.105674 2.640557 2.088785 4.148490 4.605225 5.137079 2.679999 4.601154 6.580964 5.227047 1.093086 6.358654 6.535432 5.691463 4.394613 5.063242 5.219081 3.708145 5.260070 5.262202 6.861633 7.266691 6.999496 4.390603 5.760203 2.931714 1.791442 1.785765 0.000000 3.015979 5.734889 5.577749 4.579796 5.718649 4.773593 5.195503 7.098996 4.797760 2.222167 6.556235 1.087783 2.085707 5.689400 5.919582 5.849849 4.431847 7.421865 7.872088 7.307662 5.548305 5.366708 3.928412 3.101428 2.506408 5.392680 7.154737 6.197109 7.290283 0.000000 4.623155 6.550860 6.209749 6.096860 7.335515 6.529535 6.161730 8.662310 6.922384 3.483582 6.733748 2.105990 1.084578 7.553545 7.325974 7.516642 6.015758 8.739637 9.464263 9.013992 7.714049 7.482887 6.187396 3.701311 4.042834 6.107264 7.249027 6.040675 7.546240 2.401685 0.000000 4.083958 5.054805 4.813065 5.150205 6.486116 5.702218 4.812641 7.641602 6.479646 2.757697 5.123954 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4.496946 2.878951 3.627519 5.608136 3.423396 1.103472 5.232264 2.161505 3.287749 4.627457 4.960351 3.817679 2.156081 5.822803 6.561400 5.624516 4.424384 3.799613 3.052170 1.803960 0.000000 2.437651 3.216125 1.027568 2.575640 3.177380 3.985039 2.055982 4.264011 5.078329 3.133038 2.179459 4.074272 4.476457 3.916349 2.702253 4.481728 4.133970 4.107066 4.919235 5.025998 5.433297 6.006502 5.006044 2.715385 3.931143 0.000000 5.002898 3.604832 2.132603 4.474333 4.744349 5.736615 3.211972 5.133082 7.061690 5.460971 1.106093 6.422860 6.525769 5.742566 4.137601 5.778508 5.898043 4.456706 5.620968 6.012741 7.279185 7.910964 7.265323 4.703439 6.148509 2.609220 0.000000 4.740891 3.633232 2.132527 4.539013 5.337224 5.597392 3.236028 5.974494 6.987105 4.552239 1.105800 5.394196 5.290446 6.258913 4.933107 5.791441 5.419453 5.381925 6.686034 6.679893 7.465935 7.721022 7.087524 3.587482 5.257860 2.561881 1.797365 0.000000 5.019234 2.378091 2.084190 4.090122 4.760146 4.959434 2.544921 4.953558 6.448303 5.071448 1.102285 6.258171 6.476015 5.816920 4.556651 4.819746 4.930733 4.141961 5.701581 5.573207 6.805403 7.111985 6.822457 4.197640 5.496550 3.024158 1.796665 1.797414 0.000000 3.084607 6.445730 5.458987 4.743510 5.766409 4.974257 5.477123 7.185658 5.029173 2.219344 6.588430 1.099441 2.127417 5.590208 5.924833 6.044694 4.556024 7.581951 7.925757 7.367512 5.845788 5.513189 4.161615 3.131274 2.546740 4.836623 7.313369 6.411679 7.187171 0.000000 4.696764 7.517656 6.093737 6.343438 7.421349 6.844684 6.570259 8.847391 7.249217 3.528342 6.796730 2.143316 1.095458 7.474335 7.310088 7.815813 6.295012 9.029906 9.586332 9.210205 8.077559 7.759830 6.497693 3.779413 4.197895 5.440479 7.467715 6.240260 7.517117 2.472143 0.000000 4.137950 6.092851 4.648822 5.415261 6.612844 6.038334 5.249024 7.905030 6.814885 2.798618 5.135831 2.147165 1.097040 6.932188 6.461832 6.860548 5.446503 7.884786 8.712129 8.334326 7.648881 7.376481 6.303076 2.497347 3.624700 4.169598 5.877421 4.482453 5.805864 3.115193 1.868101 0.000000 0.8012935 0.5040326 0.3730187 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= 171 172 172 172 173 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6825 LenP2D= 22074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.74D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -919.312612771936 -919.290934079589 0.021678692348 -919.548896599377 -0.257962519788 -919.384111792877 0.164784806499 -919.655294058134 -0.271182265257 -919.687285374303 -0.031991316169 -919.688097341552 -0.000811967249 -919.688256672152 -0.000159330600 -919.688286431565 -0.000029759413 -919.688290324254 -0.000003892689 -919.688458429812 -0.000168105558 -919.688458956520 -0.000000526708 -919.688458832378 0.000000124142 -919.688459022526 -0.000000190147 -919.688459041866 -0.000000019340 -919.688459042629 -0.000000000764 -919.688459042764 -0.000000000135 -919.688459042747 0.000000000017 -919.688459042793 -0.000000000047 -919.688459043 19 9.166648711317e+02 -4.120613699760e+03 1.304073413875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.48410712e-02 -2.24140406e-01 -8.35623477e-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 25 26 27 28 29 30 31 32 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002963111 0.005775099 -0.038026853 0.003981697 -0.010645611 0.049666803 0.007202726 0.012918434 0.002181230 0.022509639 0.016738219 0.014209436 -0.002074702 -0.006938283 -0.010364347 0.006149013 -0.002214647 0.006059420 -0.002079576 0.004709904 -0.051666489 0.000996055 0.000969657 0.003622478 -0.000961384 0.003074373 0.003250048 -0.027220971 -0.001676483 0.016727401 -0.002313664 -0.001195520 0.000806599 0.003609685 0.003740835 -0.002442904 -0.010021596 -0.007825718 -0.000592908 -0.004893725 0.006190688 -0.000288924 -0.003798715 -0.004341974 -0.005726388 0.005676519 -0.004637337 0.001357375 -0.005511176 -0.004355168 0.001923382 0.000907300 -0.005859730 0.004204366 0.004331755 0.000341280 -0.004862142 0.002117891 0.003733883 0.005969988 0.004451374 0.002100598 -0.006059490 0.001079459 0.004016977 0.005750743 -0.005445598 -0.000008951 -0.005781737 0.001737311 -0.005034408 0.002722577 0.007423243 0.005313279 0.005496589 -0.003010367 0.005221583 -0.003029232 0.001386390 -0.006403319 -0.003492390 -0.005742176 -0.009887418 0.005184735 0.002737557 -0.002904162 0.005207629 0.001084723 0.008097542 -0.003582135 -0.007957124 -0.001036897 -0.000918424 0.000685326 -0.007976725 0.002493564 0.051666489 0.010567397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.707839379644 -919.707958076787 -0.000118697143 -919.707956268934 0.000001807852 -919.707878093337 0.000078175597 -919.707878524655 -0.000000431317 -919.707878416965 0.000000107689 -919.707878599910 -0.000000182945 -919.707878632748 -0.000000032838 -919.707878633455 -0.000000000706 -919.707878633539 -0.000000000084 -919.707878633586 -0.000000000048 -919.707878633587 -0.000000000001 -919.707878634 12 9.158288028837e+02 -4.079733507028e+03 1.284150524212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V -88.079175 -18.728671 -14.022711 -9.995997 -9.950951 -9.932929 -9.925749 -9.920350 -9.905313 -9.905028 -9.894070 -9.882052 -9.879814 -7.679863 -5.703176 -5.698522 -5.689172 -0.940836 -0.838347 -0.759032 -0.731467 -0.676274 -0.670344 -0.649831 -0.615814 -0.577474 -0.557469 -0.531060 -0.507699 -0.500102 -0.447483 -0.431070 -0.421127 -0.411335 -0.405248 -0.393810 -0.388828 -0.371096 -0.362963 -0.356980 -0.352246 -0.337746 -0.329638 -0.325402 -0.319411 -0.311638 -0.309505 -0.302886 -0.295492 -0.282702 -0.263914 -0.235760 -0.214509 -0.208250 -0.190063 -0.048832 -0.028571 0.001989 0.033016 0.062747 0.086953 0.095698 0.102796 0.110135 0.111408 0.119603 0.124389 0.130856 0.137205 0.143715 0.149194 0.153622 0.159664 0.164172 0.164510 0.172472 0.175035 0.175746 0.183246 0.188625 0.195505 0.207871 0.222680 0.230811 0.236167 0.245343 0.248753 0.261302 0.271655 0.277672 0.280266 0.292559 0.297644 0.303223 0.311306 0.313912 0.325613 0.335709 0.342428 0.356272 0.361905 0.371601 0.379717 0.395503 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22729 0.97862 1.00758 1.06647 0.90755 1.78810 1.81101 1.79508 0.21313 0.20956 0.21218 0.55929 0.85240 0.64709 0.34001 0.95193 0.57112 1.13251 0.85919 0.97068 0.86330 1.04594 1.30027 1.03236 0.34680 0.45093 0.27528 1.15916 0.83117 0.82236 0.71161 1.10773 0.95031 1.05182 0.37961 0.07708 0.27508 1.17456 0.81384 0.71292 0.72828 0.77449 0.86996 0.85967 0.09142 0.12607 0.05408 1.17431 0.81417 0.72198 0.64104 0.84406 0.93419 0.87002 0.02691 0.18923 0.15568 1.17427 0.81422 0.72100 0.63868 0.93773 0.85083 0.87323 0.21256 0.04730 0.12925 1.17457 0.81398 0.78509 0.25553 0.76653 0.88875 0.81267 0.12602 0.06194 0.05404 1.17423 0.81435 0.72250 0.70326 0.85680 0.93287 0.91940 0.13736 0.24484 0.19957 1.17423 0.81435 0.72197 0.69635 0.92470 0.86538 0.91789 0.23737 0.14120 0.21402 1.17433 0.81417 0.72011 0.81433 0.83867 0.95473 0.85249 0.09277 0.29135 0.15341 1.17423 0.81444 0.73128 0.69873 0.95456 0.77636 0.96133 0.20809 0.08185 0.21478 1.17449 0.81419 0.76157 0.43999 0.86776 0.93113 0.77180 -0.02236 0.06632 0.19973 1.17448 0.81430 0.75876 0.57377 0.91535 0.91584 0.77046 0.18931 0.15937 0.27891 0.51240 0.25291 0.51269 0.26956 0.50826 0.22950 0.51507 0.27388 0.50906 0.23928 0.51040 0.27718 0.51185 0.26473 0.51244 0.26847 0.51049 0.27312 0.50798 0.26205 0.50990 0.22152 0.50861 0.22363 0.48251 0.20159 0.51100 0.26115 0.51148 0.26693 0.50310 0.22345 0.51354 0.25489 0.51251 0.26454 0.51251 0.26831 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 25 26 27 28 29 30 31 32 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.120508 -0.277239 -0.365922 -0.205281 -0.371586 -0.399070 0.260880 -0.705190 -0.707467 -0.706355 -0.615647 -0.004617 -0.550536 0.234688 0.217750 0.262243 0.211057 0.251665 0.212422 0.223418 0.219084 0.216386 0.229970 0.268586 0.267757 0.315903 0.227854 0.221587 0.273450 0.231572 0.222955 0.219175 0.00000 -6.50793189e-01 -2.02984063e-01 -5.99548876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6542 -0.5159 -1.5239 2.3075 -86.6352 -81.1656 -94.7666 3.6964 -5.8371 4.6618 0.8873 6.3569 -7.2441 3.6964 -5.8371 4.6618 -27.5117 -49.1320 21.3757 -4.3126 -0.0275 -11.2044 -0.7096 -1.3476 7.5679 6.8874 -2374.5544 -1396.9739 -502.5036 -21.8010 -10.2517 -51.4022 23.6855 -81.2860 30.9699 -639.1471 -524.9462 -324.6186 1.8097 -23.7975 -4.6424 0 -919.7078786 2.905E-9 1.641E-5 0.6596575,4.7261893,-5.3858468,2.7481864,-4.3397418,3.4659101 C01 [X(C10H19N1O1S1)] -0.6507932 -0.2029841 -0.5995489 @ 0.000059704 0.000005676 -0.000015399 -0.000027540 -0.000004359 -0.000038849 0.000008863 -0.000000643 -0.000031422 -0.000050648 0.000003781 -0.000020628 0.000002215 0.000005461 -0.000002989 0.000017744 -0.000010901 -0.000017120 0.000033845 0.000008089 0.000059338 0.000004904 -0.000002940 0.000005382 0.000000680 -0.000000843 -0.000003764 -0.000063434 -0.000023331 0.000045469 0.000002644 0.000002851 -0.000002827 0.000032466 0.000020063 0.000005605 -0.000008870 -0.000007729 -0.000010608 0.000001304 -0.000001248 -0.000000753 -0.000000728 -0.000000371 -0.000005371 0.000003381 -0.000003354 0.000009483 -0.000003090 0.000000896 0.000007985 0.000002045 -0.000003013 -0.000000901 -0.000000265 -0.000002064 -0.000004617 0.000002101 0.000001364 0.000001101 -0.000002665 -0.000001782 0.000003751 0.000006720 0.000000192 0.000012392 0.000003398 0.000003878 0.000008308 -0.000002374 0.000009641 0.000002104 0.000016254 0.000005537 -0.000010662 -0.000008137 0.000000588 0.000006316 -0.000005606 -0.000004133 -0.000006230 -0.000004770 -0.000007270 -0.000005469 -0.000008991 -0.000003926 -0.000002787 -0.000005557 0.000004090 0.000010096 -0.000003583 0.000004883 0.000001147 -0.000002010 0.000000916 0.000001919 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000048386 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28503.inp" -scrdir="/scratch/" chk=000048386-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 000048386 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000361 0.000068 0.055415 0.014993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.0462941451 176 400 176 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 32 32 32 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 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058697 0.000000 3.025462 2.328966 0.000000 1.946244 2.467827 2.495907 0.000000 2.755861 3.322617 3.212343 1.564791 0.000000 2.892731 2.832672 3.759310 1.548820 2.601414 0.000000 2.894476 1.272615 1.379663 1.558728 2.538713 2.540067 0.000000 4.225511 3.332026 3.981467 2.609539 1.545467 3.127319 3.101465 0.000000 3.359026 4.335597 5.061546 2.608539 3.102153 1.540561 3.952881 3.650123 0.000000 1.916485 4.278980 3.486832 2.991485 4.330254 3.345460 3.387246 5.594561 4.017382 0.000000 4.439436 2.861788 1.465728 3.883302 4.498155 5.006892 2.495337 4.982026 6.407111 4.612675 0.000000 2.793755 5.744161 4.643712 4.345186 5.506303 4.725738 4.794119 6.891659 5.117484 1.504199 5.655935 0.000000 3.832548 6.427514 5.064417 5.353192 6.505832 5.875317 5.502894 7.885065 6.416941 2.531164 5.796920 1.357370 0.000000 2.824045 4.298775 4.136547 2.182024 1.106496 2.865347 3.491019 2.182076 2.783061 4.535893 5.494285 5.543550 6.651742 0.000000 2.863595 3.684857 2.913687 2.185134 1.107438 3.537200 2.736320 2.180526 4.117533 4.549031 4.099916 5.589837 6.428643 1.775119 0.000000 3.855194 2.475548 4.029535 2.148593 2.884443 1.105453 2.664988 2.834129 2.189854 4.288816 5.086511 5.728105 6.809068 3.329846 3.854356 0.000000 3.076132 2.957404 3.877528 2.176524 3.543705 1.106932 2.765525 4.144696 2.182203 2.839745 5.015849 4.224412 5.316330 3.843534 4.347368 1.751062 0.000000 4.613933 2.692427 3.593063 2.856685 2.205224 3.439681 2.751906 1.103543 4.317782 5.765867 4.332125 7.138251 8.014781 3.110423 2.579152 2.946420 4.294580 0.000000 4.932007 4.334926 4.738180 3.553580 2.182821 4.152312 4.056697 1.105144 4.451383 6.479606 5.661909 7.688700 8.667353 2.530959 2.477996 3.896387 5.200623 1.791169 0.000000 4.621927 3.598393 4.695239 2.922307 2.205269 2.855041 3.586681 1.104516 3.142865 5.823029 5.727194 7.155508 8.248122 2.525041 3.108259 2.365737 3.899393 1.781998 1.784937 0.000000 3.857317 4.686117 5.421928 2.942864 2.849505 2.205342 4.320598 3.138894 1.105199 4.882470 6.763301 5.965731 7.257261 2.340532 3.898925 2.531009 3.109531 3.991297 3.746895 2.530737 0.000000 4.300166 4.892672 5.907984 3.548984 4.141492 2.183036 4.722807 4.480041 1.105220 4.607250 7.182455 5.656572 6.957127 3.851435 5.184571 2.556078 2.468303 5.070821 5.289851 3.781728 1.780851 0.000000 2.887169 4.933424 5.199746 2.850326 3.376938 2.197098 4.307166 4.284640 1.105336 3.568648 6.616948 4.420804 5.763007 2.858235 4.225378 3.112631 2.595675 5.011509 5.001346 3.974194 1.786883 1.791463 0.000000 2.493187 3.771169 2.881820 3.130850 4.538836 3.629651 2.982086 5.671576 4.634453 1.102617 3.771497 2.174505 2.687610 4.985584 4.653748 4.379429 3.053350 5.630411 6.595601 5.984758 5.470236 5.214425 4.392597 0.000000 2.468489 4.289702 4.092085 3.071647 4.496946 2.878951 3.627519 5.608136 3.423396 1.103472 5.232265 2.161505 3.287748 4.627457 4.960352 3.817679 2.156081 5.822803 6.561400 5.624516 4.424385 3.799613 3.052171 1.803960 0.000000 2.437652 3.216126 1.027568 2.575641 3.177380 3.985040 2.055982 4.264011 5.078330 3.133039 2.179459 4.074272 4.476458 3.916349 2.702253 4.481728 4.133971 4.107065 4.919235 5.025997 5.433297 6.006503 5.006045 2.715386 3.931144 0.000000 5.002897 3.604833 2.132603 4.474333 4.744349 5.736615 3.211971 5.133083 7.061690 5.460971 1.106093 6.422859 6.525769 5.742566 4.137601 5.778508 5.898043 4.456706 5.620968 6.012741 7.279185 7.910964 7.265324 4.703439 6.148510 2.609219 0.000000 4.740891 3.633232 2.132527 4.539013 5.337223 5.597392 3.236027 5.974494 6.987105 4.552239 1.105800 5.394196 5.290446 6.258913 4.933107 5.791440 5.419453 5.381925 6.686034 6.679893 7.465935 7.721022 7.087524 3.587483 5.257860 2.561881 1.797365 0.000000 5.019235 2.378091 2.084191 4.090123 4.760146 4.959434 2.544921 4.953559 6.448304 5.071449 1.102285 6.258172 6.476015 5.816920 4.556651 4.819746 4.930734 4.141961 5.701581 5.573207 6.805404 7.111986 6.822458 4.197641 5.496551 3.024158 1.796665 1.797414 0.000000 3.084606 6.445730 5.458986 4.743509 5.766408 4.974257 5.477122 7.185657 5.029173 2.219344 6.588430 1.099441 2.127417 5.590208 5.924833 6.044693 4.556024 7.581951 7.925757 7.367511 5.845788 5.513188 4.161615 3.131273 2.546740 4.836624 7.313368 6.411679 7.187171 0.000000 4.696764 7.517656 6.093736 6.343438 7.421348 6.844685 6.570259 8.847391 7.249217 3.528342 6.796730 2.143316 1.095458 7.474335 7.310088 7.815813 6.295012 9.029905 9.586332 9.210204 8.077560 7.759830 6.497694 3.779413 4.197895 5.440480 7.467715 6.240260 7.517117 2.472143 0.000000 4.137950 6.092851 4.648821 5.415260 6.612843 6.038334 5.249023 7.905029 6.814884 2.798617 5.135832 2.147165 1.097039 6.932188 6.461832 6.860547 5.446503 7.884785 8.712129 8.334325 7.648881 7.376481 6.303076 2.497346 3.624699 4.169598 5.877421 4.482453 5.805864 3.115192 1.868101 0.000000 C10H19NOS 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 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,11,12,5,6,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,12.1/rA:32SO1NCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8012935 0.5040326 0.3730187 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= 7260 NPrTT= 35309 LenC2= 6825 LenP2D= 22074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.74D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -919.341555593155 -919.148945298589 0.192610294566 -919.517539455501 -0.368594156912 -919.460339746164 0.057199709337 -919.671274849287 -0.210935103124 -919.703739169304 -0.032464320017 -919.707489073590 -0.003749904286 -919.707763918042 -0.000274844452 -919.707788041596 -0.000024123554 -919.707863818268 -0.000075776672 -919.707862298871 0.000001519397 -919.707864352622 -0.000002053751 -919.707864376285 -0.000000023663 -919.707864459061 -0.000000082776 -919.707864468080 -0.000000009019 -919.707864468464 -0.000000000384 -919.707864468461 0.000000000003 -919.707864468485 -0.000000000024 -919.707864468 18 9.158288491092e+02 -4.079733480498e+03 1.284150472775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095562. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 2.31D+02 8.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 5.54D+01 1.69D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.64D-01 5.52D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 4.07D-05 8.20D-04. 45 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 2.82D-09 4.89D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 2.55D-13 5.55D-08. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.84D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.356 11.452 136.660 -4.135 -1.778 107.331 281.178 26.596 215.414 -27.805 2.005 209.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.500S 2017-05-13T05:51:05.000+02:00 -88.07919 -18.72866 -14.02271 -9.99599 -9.95095 -9.93293 -9.92574 -9.92036 -9.90532 -9.90502 -9.89406 -9.88206 -9.87981 -7.67988 -5.70319 -5.69853 -5.68919 -0.94083 -0.83834 -0.75903 -0.73147 -0.67628 -0.67035 -0.64983 -0.61581 -0.57747 -0.55747 -0.53105 -0.50770 -0.50010 -0.44748 -0.43107 -0.42113 -0.41133 -0.40524 -0.39381 -0.38883 -0.37110 -0.36296 -0.35698 -0.35225 -0.33774 -0.32964 -0.32540 -0.31941 -0.31164 -0.30951 -0.30288 -0.29549 -0.28270 -0.26392 -0.23576 -0.21451 -0.20825 -0.19006 -0.04883 -0.02857 0.00200 0.03301 0.06275 0.08695 0.09570 0.10280 0.11013 0.11140 0.11961 0.12440 0.13086 0.13722 0.14372 0.14921 0.15365 0.15967 0.16418 0.16452 0.17249 0.17504 0.17577 0.18326 0.18863 0.19551 0.20787 0.22268 0.23082 0.23623 0.24534 0.24877 0.26129 0.27169 0.27767 0.28026 0.29256 0.29764 0.30322 0.31130 0.31391 0.32560 0.33571 0.34243 0.35630 0.36192 0.37161 0.37973 0.39551 0.40460 0.41021 0.42799 0.46433 0.47303 0.47861 0.49623 0.50336 0.52842 0.53635 0.54517 0.56215 0.56860 0.59215 0.61284 0.63106 0.63370 0.65329 0.67956 0.75469 0.79491 0.79856 0.81401 0.85025 0.87841 0.88799 0.90991 0.91682 0.93268 0.94992 0.96737 0.99134 1.00612 1.02446 1.03140 1.06210 1.06819 1.09115 1.10559 1.11171 1.12952 1.13621 1.15515 1.16558 1.17576 1.18463 1.21382 1.21556 1.24776 1.25765 1.32593 1.34356 1.40650 1.45809 1.75906 5.17504 5.20661 5.29869 7.47780 22.37591 22.43812 22.54751 22.57123 22.59003 22.60016 22.64252 22.66463 22.67640 22.68507 31.49676 41.58549 191.72178 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 25 26 27 28 29 30 31 32 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.120375 -0.277351 -0.366175 -0.205093 -0.371667 -0.398880 0.261192 -0.705094 -0.707548 -0.706312 -0.615486 -0.004614 -0.550541 0.234664 0.217738 0.262160 0.211001 0.251643 0.212407 0.223380 0.219083 0.216400 0.229987 0.268581 0.267765 0.315926 0.227818 0.221556 0.273384 0.231560 0.222963 0.219178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.120375 -0.277351 -0.050249 -0.205093 0.080735 0.074282 0.261192 -0.017665 -0.042078 -0.169966 0.107272 0.226946 -0.108400 0.00000 6.97205056e-01 1.34529814e-01 -5.65749806e-01 1.74355523e+02 1.14518922e+01 1.36660036e+02 -4.13528899e+00 -1.77770512e+00 1.07331471e+02 -14.8558 -7.4026 -0.0019 -0.0019 -0.0013 5.8392 18.6715 42.1923 59.3927 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5259 41.7956 59.2839 81.9813 91.1045 99.8389 108.9770 127.7745 142.0386 170.5110 198.3152 213.5034 218.5750 245.4459 267.5606 289.9519 321.0382 328.0109 351.7516 397.3387 402.1034 409.6019 555.7207 564.7260 676.7243 703.7402 717.0054 730.7362 763.0514 792.9977 835.1106 884.5868 889.3632 927.1795 938.8908 950.8465 1004.6662 1018.0219 1043.5860 1054.1954 1073.7908 1078.8175 1107.1341 1120.5564 1141.3710 1152.5934 1172.2556 1192.9852 1218.8035 1231.5959 1255.0089 1279.4664 1290.9208 1320.5762 1335.8813 1386.6010 1394.3997 1415.3213 1420.7240 1454.9121 1458.2375 1463.1790 1468.7024 1477.6554 1480.0642 1486.3331 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