Gaussian 09 GINC-KIMIK2065 CBGUSER 000229036 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.3476999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27817.inp" -scrdir="/scratch/" chk=000229036.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 8 12 9 13 12 14 13 14 14 10 12 11 13 10 15 16 11 17 18 19 20 21 22 1.8311 1.7942 1.8311 1.7942 1.7509 1.8021 1.7509 1.802 1.1769 1.4761 1.2772 1.4761 1.2772 1.5406 1.1037 1.1036 1.5406 1.1036 1.1037 1.1149 1.1155 1.1155 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 13 10 11 1 1 1 10 10 15 2 2 2 11 11 17 6 6 6 8 8 19 7 7 7 9 9 21 1 1 3 2 2 4 3 3 4 1 2 3 4 6 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 14 14 14 12 13 14 14 12 13 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 3 6 6 4 7 7 4 5 5 91.1653 91.1653 104.8237 104.8264 114.7371 114.7372 106.2736 109.2153 109.2909 112.1386 112.1754 107.6989 106.2735 109.2907 109.2157 112.1751 112.1389 107.6989 111.4739 107.7812 107.8684 111.59 111.4961 106.3872 111.4741 107.8681 107.7815 111.4961 111.59 106.387 117.9347 116.2951 125.6977 117.9326 116.2947 125.6998 102.2503 128.8251 128.828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 13 13 13 9 9 14 14 12 12 14 14 13 13 12 12 12 10 10 13 13 13 11 11 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 12 12 9 9 9 13 13 12 12 14 14 13 13 14 14 10 10 10 12 12 11 11 11 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 15 16 3 6 11 17 18 4 7 1 6 4 5 2 7 3 5 8 19 20 1 3 9 21 22 2 4 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 -1.5877 -122.7513 119.6617 -176.6808 0.3999 1.5899 -119.6589 122.7539 176.6754 -0.3991 -133.2486 49.9744 -176.0998 7.2642 133.2452 -49.9847 176.1664 -7.1978 -2.3374 -125.1169 120.3836 1.0674 177.8913 2.3428 -120.3781 125.1226 -1.0711 -177.8882 2.4213 122.9918 -118.1956 121.6902 -117.7393 1.0733 -116.9605 3.6099 122.4226 -2.4258 118.1909 -122.9966 116.9555 -122.4278 -3.6153 -121.6953 -1.0786 117.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32192 LenC2= 5473 LenP2D= 16473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00221 0.00343 0.00377 0.01020 0.01315 0.01514 0.01804 0.01833 0.03036 0.04281 0.04393 0.04701 0.04916 0.05170 0.05501 0.05676 0.05910 0.08145 0.10201 0.10238 0.10941 0.10975 0.11456 0.12075 0.12328 0.12613 0.16447 0.20076 0.21402 0.22094 0.22896 0.23698 0.24394 0.24770 0.24993 0.25000 0.25000 0.25461 0.25956 0.25985 0.26243 0.26909 0.27992 0.28261 0.29967 0.30403 0.31690 0.32021 0.32056 0.32085 0.32864 0.33277 0.33287 0.33328 0.33890 0.34313 0.69451 0.70496 1.09181 RFO step: Lambda=-8.53902827D-08. 1 2 3 0.00171507 0.00000151 0.00000000 0.00000122 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.60424 3.51335 3.60425 3.51332 3.45325 3.55785 3.45328 3.55782 2.31828 2.81323 2.43738 2.81322 2.43738 2.95635 2.07844 2.08026 2.95637 2.08026 2.07843 2.08480 2.09203 2.09203 2.08480 1.51536 1.51539 1.74643 1.74638 1.95845 1.95847 1.84087 1.89148 1.87728 1.96171 1.96254 1.92479 1.84089 1.87728 1.89148 1.96254 1.96171 1.92478 1.93682 1.90124 1.86727 1.93426 1.93779 1.88431 1.93685 1.86726 1.90123 1.93779 1.93426 1.88430 2.03537 2.07922 2.16858 2.03541 2.07924 2.16852 1.85274 2.21499 2.21500 -0.31430 -2.41860 1.78372 -2.97647 0.16015 0.31412 -1.78390 2.41843 2.97659 -0.16005 -2.11626 1.03058 -3.12245 0.04982 2.11527 -1.03155 3.12415 -0.04812 -0.33852 -2.47262 1.77781 0.07457 -3.07240 0.33835 -1.77800 2.47247 -0.07454 3.07240 0.42865 2.54343 -1.64570 2.48630 -1.68210 0.41196 -1.61237 0.50242 2.59648 -0.42842 1.64593 -2.54321 1.61261 -2.59623 -0.50218 -2.48608 -0.41173 1.68231 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00009 0.00002 -0.00009 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00010 -0.00002 0.00010 -0.00002 0.00002 0.00009 0.00002 0.00009 -0.00011 -0.00020 -0.00007 -0.00020 -0.00007 0.00006 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00009 0.00013 0.00013 -0.00003 -0.00003 -0.00003 0.00009 -0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00009 0.00002 0.00000 0.00007 0.00008 -0.00006 0.00005 -0.00014 0.00000 0.00008 0.00007 0.00005 -0.00006 -0.00014 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00004 -0.00002 -0.00002 0.00010 0.00002 0.00003 0.00005 0.00001 -0.00009 -0.00003 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 0.00070 0.00067 0.00004 0.00001 -0.00068 -0.00065 0.00017 0.00019 0.00027 -0.00010 -0.00014 -0.00016 -0.00027 -0.00018 0.00010 0.00014 -0.00017 -0.00012 -0.00030 -0.00018 -0.00013 -0.00031 -0.00011 -0.00005 -0.00023 0.00017 0.00029 0.00012 0.00010 0.00022 0.00005 0.00017 0.00030 0.00012 -0.00004 0.00010 -0.00004 0.00011 -0.00009 0.00008 -0.00009 0.00008 0.00003 -0.00021 0.00005 -0.00020 0.00005 0.00005 0.00000 0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00006 -0.00002 0.00007 -0.00005 0.00000 0.00007 -0.00006 0.00007 -0.00002 0.00000 -0.00005 0.00007 0.00004 0.00022 0.00008 -0.00011 -0.00020 -0.00001 0.00003 0.00008 0.00022 -0.00020 -0.00011 -0.00001 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00002 -0.00010 0.00005 0.00005 -0.00021 -0.00010 -0.00021 0.00039 0.00027 0.00023 0.00023 0.00012 -0.00038 -0.00030 -0.00127 -0.00114 0.00001 0.00000 0.00122 0.00113 0.00010 0.00012 0.00001 -0.00002 -0.00016 -0.00021 -0.00034 -0.00001 0.00016 0.00002 0.00023 0.00032 0.00018 0.00040 0.00018 0.00009 0.00032 0.00010 0.00014 0.00036 0.00014 -0.00019 -0.00020 -0.00042 -0.00015 -0.00016 -0.00038 -0.00011 -0.00011 -0.00033 0.00007 0.00009 0.00007 0.00009 -0.00007 0.00017 -0.00007 0.00017 -0.00007 -0.00041 -0.00002 -0.00041 -0.00002 0.00011 -0.00001 0.00001 0.00011 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00012 -0.00012 0.00017 0.00017 -0.00008 -0.00005 0.00003 0.00004 -0.00003 0.00008 -0.00009 0.00003 -0.00005 -0.00003 0.00004 0.00009 0.00004 0.00029 0.00016 -0.00017 -0.00015 -0.00015 0.00004 0.00016 0.00029 -0.00015 -0.00017 -0.00015 0.00010 -0.00013 0.00003 0.00010 -0.00013 0.00003 -0.00006 0.00003 0.00003 -0.00011 -0.00008 -0.00018 0.00044 0.00029 0.00014 0.00020 0.00011 -0.00043 -0.00032 -0.00132 -0.00116 0.00071 0.00066 0.00126 0.00114 -0.00058 -0.00053 0.00017 0.00017 0.00011 -0.00031 -0.00048 -0.00017 -0.00011 -0.00016 0.00034 0.00046 0.00000 0.00028 -0.00012 -0.00009 0.00019 -0.00021 0.00003 0.00031 -0.00009 -0.00002 0.00010 -0.00030 -0.00005 0.00007 -0.00033 0.00006 0.00019 -0.00021 3.60431 3.51344 3.60431 3.51341 3.45318 3.55803 3.45322 3.55799 2.31821 2.81282 2.43737 2.81282 2.43737 2.95646 2.07843 2.08028 2.95647 2.08028 2.07843 2.08484 2.09206 2.09205 2.08484 1.51535 1.51537 1.74631 1.74626 1.95863 1.95864 1.84079 1.89144 1.87732 1.96175 1.96251 1.92488 1.84080 1.87732 1.89144 1.96251 1.96174 1.92487 1.93686 1.90152 1.86743 1.93409 1.93763 1.88416 1.93689 1.86741 1.90151 1.93764 1.93409 1.88415 2.03547 2.07910 2.16861 2.03551 2.07911 2.16855 1.85268 2.21502 2.21504 -0.31441 -2.41869 1.78354 -2.97603 0.16044 0.31426 -1.78370 2.41854 2.97616 -0.16037 -2.11758 1.02942 -3.12174 0.05049 2.11653 -1.03041 3.12357 -0.04866 -0.33835 -2.47246 1.77792 0.07425 -3.07288 0.33818 -1.77810 2.47230 -0.07421 3.07286 0.42865 2.54371 -1.64582 2.48622 -1.68191 0.41175 -1.61233 0.50273 2.59638 -0.42844 1.64603 -2.54351 1.61255 -2.59616 -0.50251 -2.48602 -0.41155 1.68210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.005558 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143533e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 8 12 9 13 12 14 13 14 14 10 12 11 13 10 15 16 11 17 18 19 20 21 22 1.9073 1.8592 1.9073 1.8592 1.8274 1.8827 1.8274 1.8827 1.2268 1.4887 1.2898 1.4887 1.2898 1.5644 1.0999 1.1008 1.5644 1.1008 1.0999 1.1032 1.1071 1.1071 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 12 13 10 11 1 1 1 10 10 15 2 2 2 11 11 17 6 6 6 8 8 19 7 7 7 9 9 21 1 1 3 2 2 4 3 3 4 1 2 3 4 6 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 14 14 14 12 13 14 14 12 13 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 3 6 6 4 7 7 4 5 5 86.8237 86.8252 100.0629 100.0602 112.2112 112.212 105.4741 108.374 107.5603 112.3979 112.4452 110.2824 105.4751 107.5605 108.3739 112.4452 112.3976 110.2819 110.9714 108.9329 106.9868 110.8249 111.0269 107.9629 110.9732 106.986 108.9322 111.0273 110.8247 107.9623 116.6183 119.1308 124.2503 116.6206 119.1315 124.2473 106.1542 126.9095 126.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 12 12 12 8 8 13 13 13 9 9 14 14 12 12 14 14 13 13 12 12 12 10 10 13 13 13 11 11 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 12 12 9 9 9 13 13 12 12 14 14 13 13 14 14 10 10 10 12 12 11 11 11 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 15 16 3 6 11 17 18 4 7 1 6 4 5 2 7 3 5 8 19 20 1 3 9 21 22 2 4 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 -18.0078 -138.5758 102.1995 -170.5395 9.1759 17.9979 -102.21 138.5659 170.5461 -9.1703 -121.2528 59.048 -178.9033 2.8547 121.196 -59.1036 179.0008 -2.7572 -19.3958 -141.6709 101.8611 4.2723 -176.0355 19.3863 -101.8717 141.6618 -4.271 176.0356 24.5596 145.7278 -94.2915 142.4548 -96.377 23.6037 -92.3817 28.7865 148.7672 -24.5465 94.3049 -145.715 92.3955 -148.753 -28.773 -142.442 -23.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.3476999999999 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.360134 0.000000 3.037797 5.716928 0.000000 5.717317 3.037767 2.805861 0.000000 4.571890 4.572161 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8.771416 3.397000 10.609828 1.099860 9.738902 2.228998 8.616896 3.473841 5.956859 10.944638 11.526528 1.805797 0.000000 3.695060 9.423347 4.822923 7.152511 5.007002 2.121108 7.739034 2.211728 9.960479 1.103231 8.794606 3.149364 7.911225 5.364009 2.823893 2.430913 10.755559 10.460716 0.000000 3.291551 8.369720 4.556609 6.538404 4.021698 2.098750 6.932197 2.217174 8.901630 1.107055 7.823907 2.890530 7.061209 4.658942 2.417438 3.094283 9.801773 9.262104 1.787740 0.000000 8.369787 3.291717 6.538526 4.556667 4.021531 6.932205 2.098738 8.901730 2.217188 7.823897 1.107054 7.061240 2.890607 4.658938 9.262395 9.801752 3.094250 2.417409 8.420713 7.304520 0.000000 9.424034 3.695018 7.153535 4.822873 5.007132 7.739410 2.121099 9.960898 2.211737 8.794809 1.103231 7.911851 3.149326 5.364416 10.461244 10.755855 2.430871 2.823978 9.270063 8.420826 1.787732 0.000000 1.1491507 0.1683549 0.1593944 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= 177 177 177 177 177 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32192 LenC2= 5467 LenP2D= 16428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.75D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2047.18354211121 -2046.26210861848 0.921433492730 -2046.88599645592 -0.623887837440 -2047.52590771452 -0.639911258599 -2047.51626938306 0.009638331455 -2047.51886958299 -0.002600199930 -2047.53609350762 -0.017223924630 -2047.53643944761 -0.000345939982 -2047.53649684157 -0.000057393962 -2047.53678368623 -0.000286844659 -2047.53678313820 0.000000548028 -2047.53678362547 -0.000000487273 -2047.53678392968 -0.000000304202 -2047.53678401130 -0.000000081621 -2047.53678401472 -0.000000003419 -2047.53678401492 -0.000000000210 -2047.53678401494 -0.000000000020 -2047.53678401 17 2.042443204192e+03 -7.398415199299e+03 2.032567136138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50479688e-04 8.38397242e-01 -4.81755442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007252867 -0.043266958 -0.014076896 -0.007282706 -0.043272152 -0.014045714 0.006037150 -0.032634112 0.019221171 -0.006062617 -0.032603632 0.019257357 0.000035881 0.076550951 -0.052945355 -0.007686533 0.025674406 0.009521002 0.007708464 0.025678324 0.009501185 0.023169200 0.007340028 -0.005714029 -0.023164832 0.007350589 -0.005720671 -0.007936349 0.021026628 0.004811212 0.007951893 0.021027771 0.004793661 0.014104545 0.015983821 -0.004485661 -0.014097965 0.015985691 -0.004499971 -0.000022382 -0.046717572 0.032153470 -0.001831264 -0.001132063 0.001144303 -0.001976084 -0.000581792 0.000074073 0.001975540 -0.000583094 0.000074228 0.001830522 -0.001132136 0.001144645 -0.003000396 -0.002909513 -0.004181172 0.000481151 -0.004436275 0.004073686 -0.000485022 -0.004432702 0.004078103 0.002998936 -0.002916207 -0.004178628 0.076550951 0.019109108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2047.56320329490 -2047.56342107296 -0.000217778055 -2047.56342119313 -0.000000120171 -2047.56342356988 -0.000002376755 -2047.56350288946 -0.000079319576 -2047.56350006788 0.000002821581 -2047.56350331008 -0.000003242198 -2047.56350326574 0.000000044341 -2047.56350334383 -0.000000078094 -2047.56350334542 -0.000000001588 -2047.56350334541 0.000000000004 -2047.56350334544 -0.000000000027 -2047.56350334544 -0.000000000003 -2047.56350335 13 2.041288276788e+03 -7.352926645488e+03 2.010673524774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 -88.130424 -88.130423 -88.108753 -88.108750 -18.804608 -14.022700 -14.022689 -10.045226 -9.999774 -9.999767 -9.953886 -9.953882 -9.948500 -9.948499 -7.731423 -7.731412 -7.709387 -7.709384 -5.754877 -5.754870 -5.749257 -5.749252 -5.740922 -5.740918 -5.732227 -5.732224 -5.728103 -5.728101 -5.718923 -5.718920 -1.007380 -0.890869 -0.890624 -0.756933 -0.735996 -0.727410 -0.725492 -0.679380 -0.660633 -0.573299 -0.573101 -0.555755 -0.490256 -0.459075 -0.452229 -0.447314 -0.428212 -0.426992 -0.418088 -0.411513 -0.393757 -0.390568 -0.376878 -0.366749 -0.364897 -0.344117 -0.344052 -0.322134 -0.320753 -0.308538 -0.307748 -0.254492 -0.249968 -0.238285 -0.237402 -0.234235 -0.213193 -0.212530 -0.094216 -0.075644 -0.058924 -0.049319 -0.035477 -0.032637 -0.017870 -0.000904 0.039718 0.060636 0.084221 0.084329 0.085566 0.094949 0.098964 0.124042 0.129253 0.137852 0.145326 0.177496 0.178803 0.198224 0.214454 0.214929 0.244416 0.247309 0.250494 0.251491 0.265971 0.271273 0.282051 0.283342 0.297691 0.300660 0.322217 0.335114 0.339278 0.340619 0.352152 0.363883 0.379107 0.388814 0.407018 0.417591 0.437405 0.475650 0.490652 0.498972 0.504800 0.519845 0.520474 0.552087 0.555033 0.556723 0.572253 0.572951 0.582718 0.583982 0.606237 0.613045 0.621104 0.641847 0.660551 0.691823 0.704468 0.712706 0.760305 0.761203 0.776722 0.795002 0.838753 0.839258 0.861408 0.868876 0.922373 0.923694 0.925491 0.940202 0.950321 1.014379 1.015003 1.045609 1.051748 1.142716 1.143835 1.211059 1.225479 1.363261 1.369603 1.587563 5.071634 5.080222 5.091328 5.097679 5.104700 5.111360 5.119786 5.123805 5.133432 5.161636 5.176762 5.225781 7.287376 7.331724 7.445824 7.464907 22.342451 22.407308 22.425317 22.492753 22.493952 22.585233 22.585462 31.477949 31.481473 41.473286 191.516731 191.568441 191.706575 191.729207 121.095858 121.095921 121.096160 121.096161 29.116300 22.046612 22.046612 15.957168 15.955016 15.955663 15.957925 15.957928 15.957273 15.957274 18.392732 18.392685 18.393169 18.393169 17.452090 17.452468 17.461160 17.461314 17.473032 17.473143 17.454714 17.454716 17.459925 17.459925 17.473319 17.473319 2.722029 1.886729 1.894582 2.088540 1.871317 1.944848 2.093254 1.875323 2.091039 1.676320 1.654333 1.832486 1.888550 1.909904 1.051366 1.273188 1.705190 1.442778 1.624204 1.890829 1.618967 1.669814 1.708989 1.221755 1.183404 1.717310 1.876259 1.754591 1.696624 1.614980 1.646131 2.016334 2.315177 1.958605 1.998432 2.041905 1.879587 1.895708 2.086056 2.297477 1.922983 2.377816 2.043346 2.065298 2.401319 2.696784 2.432953 2.456222 1.645135 1.096328 1.715240 1.230733 1.670979 1.337318 1.324395 1.339297 1.495159 1.302273 1.274613 1.390069 1.389701 1.447129 1.239241 1.208953 1.347438 1.337517 1.191639 1.354088 1.595901 1.575608 1.439946 1.292951 1.301065 1.842929 2.609325 2.498256 1.999662 1.699483 2.331002 2.137817 2.023920 2.100917 2.654036 2.678691 3.374315 3.127854 2.840940 2.376679 2.820754 2.485222 2.365087 2.612336 2.566399 2.172001 2.422827 2.659836 2.138754 2.612936 2.390371 2.381835 2.528392 2.725324 2.680664 2.463440 2.635902 2.475601 2.618753 2.697234 2.607307 2.834209 2.992130 2.886392 3.072729 2.988395 3.174730 3.108763 2.882848 2.638846 2.595012 2.587738 2.602842 2.679835 2.682939 2.827431 2.835640 3.804497 3.870849 5.076258 13.849195 13.868229 13.861298 13.845654 13.848750 13.858122 13.884378 13.877137 13.896713 13.876946 13.874025 13.878270 29.687067 29.707546 29.792284 29.800603 57.399674 57.400299 57.399157 57.411550 57.411549 57.380162 57.380144 80.068622 80.068198 105.846579 495.080234 495.132186 495.293189 495.323115 2.041288276788D+03 PT1894.700S Sat Jan 6 03:05:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S S O N N C C C C C C C H H H H H H H H 0.285536 0.285528 0.356951 0.356976 -0.011224 0.121591 0.121605 -0.717951 -0.717952 -0.405151 -0.405153 -0.543020 -0.543031 -0.305972 0.283757 0.282158 0.282160 0.283756 0.245816 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74111 1.22726 0.97875 1.00756 1.08962 0.85753 1.79393 1.79730 1.80261 0.21172 0.21108 0.21051 0.63959 0.68476 0.74862 0.45949 0.57849 0.72089 0.74111 1.22726 0.97875 1.00756 1.08963 0.85752 1.79395 1.79728 1.80261 0.21171 0.21108 0.21051 0.63978 0.68460 0.74860 0.45990 0.57814 0.72081 0.74112 1.22722 0.97924 1.00618 1.10206 0.83062 1.78794 1.79977 1.80603 0.21207 0.21024 0.20955 0.56989 0.72069 0.79751 0.25757 0.64020 0.81252 0.74112 1.22722 0.97924 1.00618 1.10206 0.83064 1.78794 1.79978 1.80601 0.21207 0.21023 0.20956 0.56991 0.72092 0.79727 0.25761 0.64055 0.81210 1.13261 0.85904 0.98950 0.84783 1.25674 1.05951 1.03795 0.36634 0.22179 0.30226 1.15987 0.83027 0.89509 0.73773 0.95508 0.96500 0.96480 0.14405 -0.00671 0.23605 1.15987 0.83027 0.89510 0.73773 0.95507 0.96502 0.96478 0.14427 -0.00688 0.23596 1.17438 0.81421 0.72214 0.78046 0.89820 0.78396 0.94717 0.17260 0.12584 0.26182 1.17438 0.81421 0.72213 0.78047 0.89828 0.78383 0.94722 0.17267 0.12576 0.26184 1.17437 0.81421 0.74135 0.62743 0.83001 0.89491 0.90414 0.12783 0.09798 0.18598 1.17437 0.81421 0.74135 0.62743 0.83013 0.89491 0.90404 0.12790 0.09800 0.18591 1.17461 0.81403 0.76976 0.65833 0.83612 0.87633 0.80338 0.20027 0.08865 0.25552 1.17461 0.81403 0.76975 0.65837 0.83610 0.87635 0.80338 0.20042 0.08858 0.25549 1.17479 0.81398 0.79536 0.58106 0.84468 0.82188 0.75854 0.14192 0.10362 0.18259 0.50872 0.22069 0.51107 0.20392 0.51107 0.20392 0.50872 0.22069 0.51094 0.24209 0.50850 0.23958 0.50850 0.23958 0.51094 0.24209 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 S S S S O N N C C C C C C C H H H H H H H H 0.239178 0.239201 0.289573 0.289597 -0.073566 0.118758 0.118811 -0.680779 -0.680787 -0.398216 -0.398221 -0.477003 -0.477080 -0.218448 0.270588 0.285012 0.285010 0.270593 0.246969 0.251917 0.251924 0.246971 0.00000 3.07056713e-04 9.80790464e-01 -6.83597221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 2.4929 -1.7375 3.0387 -71.1711 -111.2440 -115.0308 -0.0106 0.0096 -4.6461 27.9776 -12.0954 -15.8822 -0.0106 0.0096 -4.6461 0.0240 71.6016 -49.0389 -0.1044 114.2439 -35.5377 -0.0608 20.7633 -18.0924 0.0176 -6251.5748 -899.2406 -503.1342 1.0777 0.0377 1.2668 36.6068 -0.0985 32.7667 -1356.7776 -1318.0310 -233.1737 -32.7330 0.0077 0.4408 0 -2047.5635033 4.015E-9 4.031E-5 20.8006299,-8.9926347,-11.8079952,-0.0078705,0.0071346,-3.4542405 C01 [X(C7H8N2O1S4)] 0.0003071 0.9807905 -0.6835972 @ 0.000002205 0.000018625 -0.000002219 -0.000002105 0.000018636 -0.000003035 0.000016866 -0.000010991 0.000035504 -0.000015917 -0.000009991 0.000035803 0.000000250 0.000017660 -0.000005073 0.000069840 0.000057721 -0.000076968 -0.000068740 0.000058131 -0.000076738 0.000037318 -0.000005935 -0.000020375 -0.000037050 -0.000005422 -0.000020310 -0.000126609 -0.000045909 0.000106366 0.000125414 -0.000046063 0.000106151 -0.000036307 -0.000045235 0.000007322 0.000035453 -0.000046473 0.000007912 -0.000000915 0.000024362 -0.000018919 -0.000007197 -0.000004510 -0.000003550 0.000001950 0.000003406 0.000010649 -0.000001901 0.000003177 0.000010730 0.000007210 -0.000004542 -0.000003490 0.000027595 0.000012088 -0.000022730 0.000014719 -0.000000359 -0.000021989 -0.000014605 -0.000000436 -0.000022135 -0.000027474 0.000012059 -0.000022905 256.3476999999999 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000229036 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N2OS4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.3476999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28572.inp" -scrdir="/scratch/" chk=000229036-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 000229036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000072 0.083955 0.036438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.4013417459 188 416 188 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.3476999999999 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.107025 0.000000 3.136927 5.851303 0.000000 5.852502 3.136964 3.010271 0.000000 4.423982 4.423508 2.797121 2.797115 0.000000 2.730363 7.476299 2.766944 5.063646 3.156622 0.000000 7.477122 2.730358 5.064499 2.766922 3.156727 5.975846 0.000000 1.907283 9.280458 4.364594 7.048549 5.101063 2.516095 8.193809 0.000000 9.280499 1.907284 7.048213 4.364659 5.100709 8.193439 2.516131 10.175071 0.000000 2.770804 8.616985 4.078614 6.430710 4.226473 1.488695 7.161861 1.564431 9.274020 0.000000 8.617379 2.770832 6.431133 4.078619 4.226394 7.161888 1.488694 9.274246 1.564443 8.212433 0.000000 1.859187 7.036843 1.827381 4.521526 3.051312 1.289808 5.968430 2.588696 8.032171 2.309009 7.210934 0.000000 7.037533 1.859169 4.521530 1.827398 3.051194 5.967962 1.289808 8.032432 2.588721 7.210710 2.309018 5.682168 0.000000 4.281649 4.280998 1.882734 1.882717 1.226784 3.293569 3.293956 5.273246 5.272985 4.590036 4.590162 2.843644 2.843588 0.000000 2.483932 9.741852 5.224053 7.761704 5.639235 3.397030 8.772037 1.099860 10.610177 2.228991 9.739344 3.473885 8.617604 5.957460 0.000000 2.473153 10.105218 4.813873 7.669463 5.938610 3.069695 8.954917 1.100829 11.031876 2.230317 10.110708 3.151997 8.787651 5.973230 1.805804 0.000000 10.105651 2.473156 7.669639 4.814090 5.938481 8.954788 3.069842 11.032114 1.100828 10.110656 2.230327 8.787751 3.152133 5.973280 11.527080 11.841991 0.000000 9.741307 2.483932 7.760788 5.224033 5.638591 8.771415 3.397000 10.609828 1.099860 9.738902 2.228997 8.616895 3.473842 5.956860 10.944638 11.526528 1.805797 0.000000 3.695059 9.423347 4.822923 7.152511 5.007002 2.121108 7.739033 2.211728 9.960479 1.103230 8.794607 3.149365 7.911225 5.364009 2.823893 2.430913 10.755560 10.460715 0.000000 3.291551 8.369720 4.556609 6.538404 4.021698 2.098750 6.932197 2.217173 8.901629 1.107055 7.823907 2.890530 7.061209 4.658942 2.417438 3.094283 9.801773 9.262103 1.787739 0.000000 8.369787 3.291717 6.538526 4.556666 4.021531 6.932205 2.098738 8.901729 2.217188 7.823898 1.107054 7.061240 2.890607 4.658938 9.262394 9.801752 3.094250 2.417409 8.420713 7.304520 0.000000 9.424034 3.695017 7.153535 4.822873 5.007131 7.739409 2.121099 9.960897 2.211737 8.794809 1.103230 7.911851 3.149326 5.364417 10.461243 10.755855 2.430872 2.823977 9.270063 8.420825 1.787732 0.000000 C7H8N2OS4 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 0 256.3476999999999 AuxInfo=1/0/N:10,11,8,9,12,13,14,6,7,5,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.2,9.2,10.1/rA:22SSSSO1N2N2CCCCC3C3C3HHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s1s3s6;s2s4s7;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1491507 0.1683549 0.1593944 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= 6786 NPrTT= 32192 LenC2= 5467 LenP2D= 16428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.75D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2047.21485986987 -2046.00503722736 1.209822642507 -2046.71605221276 -0.711014985403 -2047.54092062976 -0.824868416998 -2047.53201215468 0.008908475082 -2047.49980706061 0.032205094066 -2047.56117105194 -0.061363991329 -2047.56319467436 -0.002023622413 -2047.56334698990 -0.000152315542 -2047.56334979606 -0.000002806166 -2047.56346964241 -0.000119846351 -2047.56346954998 0.000000092434 -2047.56346955508 -0.000000005100 -2047.56346985662 -0.000000301536 -2047.56346991608 -0.000000059461 -2047.56346991754 -0.000000001458 -2047.56346991811 -0.000000000579 -2047.56346991815 -0.000000000038 -2047.56346991817 -0.000000000015 -2047.56346992 19 2.041288411302e+03 -7.352926648981e+03 2.010673426015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206700. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.18D-14 1.45D-09 XBig12= 4.25D+02 8.18D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.18D-14 1.45D-09 XBig12= 3.34D+02 5.45D+00. 66 vectors produced by pass 2 Test12= 1.18D-14 1.45D-09 XBig12= 1.76D+00 1.86D-01. 66 vectors produced by pass 3 Test12= 1.18D-14 1.45D-09 XBig12= 4.24D-03 7.34D-03. 58 vectors produced by pass 4 Test12= 1.18D-14 1.45D-09 XBig12= 1.08D-06 1.42D-04. 19 vectors produced by pass 5 Test12= 1.18D-14 1.45D-09 XBig12= 1.42D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.45D-09 XBig12= 1.82D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.977 0.001 150.581 -0.005 -8.971 105.950 397.042 0.010 372.056 -0.039 -43.871 223.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT773.800S Sat Jan 6 03:08:57 2018 -88.13043 -88.13043 -88.10875 -88.10875 -18.80461 -14.02270 -14.02269 -10.04523 -9.99978 -9.99977 -9.95389 -9.95388 -9.94849 -9.94849 -7.73143 -7.73141 -7.70939 -7.70938 -5.75488 -5.75487 -5.74926 -5.74925 -5.74093 -5.74092 -5.73223 -5.73223 -5.72810 -5.72810 -5.71892 -5.71892 -1.00738 -0.89087 -0.89062 -0.75693 -0.73600 -0.72741 -0.72549 -0.67938 -0.66064 -0.57330 -0.57310 -0.55576 -0.49026 -0.45908 -0.45223 -0.44731 -0.42821 -0.42699 -0.41809 -0.41151 -0.39376 -0.39057 -0.37688 -0.36675 -0.36490 -0.34412 -0.34405 -0.32213 -0.32075 -0.30854 -0.30775 -0.25449 -0.24997 -0.23829 -0.23740 -0.23424 -0.21320 -0.21253 -0.09422 -0.07565 -0.05893 -0.04932 -0.03547 -0.03263 -0.01787 -0.00090 0.03972 0.06064 0.08423 0.08433 0.08557 0.09495 0.09897 0.12405 0.12926 0.13786 0.14533 0.17749 0.17880 0.19822 0.21446 0.21494 0.24442 0.24730 0.25051 0.25152 0.26599 0.27128 0.28205 0.28334 0.29772 0.30065 0.32222 0.33514 0.33928 0.34062 0.35215 0.36387 0.37911 0.38882 0.40702 0.41761 0.43741 0.47566 0.49065 0.49897 0.50479 0.51984 0.52046 0.55209 0.55503 0.55672 0.57223 0.57293 0.58271 0.58397 0.60623 0.61306 0.62108 0.64185 0.66054 0.69181 0.70446 0.71269 0.76029 0.76120 0.77671 0.79497 0.83875 0.83924 0.86138 0.86889 0.92237 0.92369 0.92548 0.94020 0.95033 1.01437 1.01500 1.04561 1.05175 1.14271 1.14383 1.21106 1.22548 1.36325 1.36959 1.58759 5.07164 5.08021 5.09132 5.09767 5.10468 5.11134 5.11977 5.12380 5.13343 5.16160 5.17671 5.22576 7.28737 7.33172 7.44582 7.46490 22.34245 22.40731 22.42532 22.49275 22.49395 22.58523 22.58546 31.47795 31.48147 41.47328 191.51673 191.56844 191.70657 191.72921 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 S S S S O N N C C C C C C C H H H H H H H H 0.239143 0.239166 0.289531 0.289555 -0.073582 0.118753 0.118806 -0.680699 -0.680708 -0.398231 -0.398236 -0.476978 -0.477053 -0.218351 0.270563 0.284986 0.284984 0.270568 0.246970 0.251916 0.251923 0.246973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S S O N N C C C C C C C 0.239143 0.239166 0.289531 0.289555 -0.073582 0.118753 0.118806 -0.125150 -0.125155 0.100655 0.100661 -0.476978 -0.477053 -0.218351 0.00000 9.53414872e-05 1.07862213e+00 5.15723729e-01 2.64976565e+02 8.76743834e-04 1.50581442e+02 -4.81594131e-03 -8.97071471e+00 1.05950470e+02 -13.9240 -13.1997 -4.8673 -0.0023 -0.0020 0.0015 0.9463 13.7323 16.9307 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 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