Gaussian 09 GINC-KIMIK2063 CBGUSER 000189146 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.14430959999993 0 1 AuxInfo=1/0/N:18,19,17,15,16,14,20,2,3,4,12,13,8,10,9,11,5,6,7,1/E:(1,2)(4,5)(8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,18.1,19.1/rA:23SFFFOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHH/rB:;;;s1;s1;s1;;;;;s8s10;s9s11;s1;s12s14;s13s14;;s15s17;s16s17;s2s3s4s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27035.inp" -scrdir="/scratch/" chk=000189146.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 000189146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 19 19 19 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 8 9 10 11 12 13 14 14 15 16 17 17 17 18 19 5 6 7 14 20 20 20 23 12 13 12 13 15 16 15 16 18 19 18 19 20 21 22 1.676 1.4262 1.4234 1.8048 1.3394 1.341 1.3419 0.9841 1.2174 1.2116 1.2105 1.2151 1.5024 1.5046 1.4006 1.3922 1.4013 1.4079 1.4001 1.3986 1.5113 1.1028 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 8 8 10 9 9 11 1 1 15 12 12 14 13 13 14 18 18 19 15 15 17 16 16 17 2 2 2 3 3 4 1 1 1 1 1 1 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 14 7 14 14 23 10 15 15 11 16 16 15 16 16 14 18 18 14 19 19 19 20 20 17 21 21 17 22 22 3 4 17 4 17 17 103.9256 105.3834 99.4766 127.2647 105.9952 111.0994 116.2642 127.4141 115.0652 117.4959 126.9527 116.5783 116.3892 118.0917 124.7802 117.0068 119.8522 117.4326 122.6902 122.9171 115.2555 121.7949 119.839 121.3342 118.8245 118.848 119.2007 121.951 119.6464 119.3824 120.9701 104.3086 104.2676 115.7727 104.5754 113.479 113.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 5 5 6 6 7 7 8 8 10 10 9 9 11 11 1 1 16 16 1 1 15 15 12 12 14 14 13 13 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 15 16 15 16 15 16 14 18 14 18 14 19 14 19 12 18 12 18 13 19 13 19 17 21 17 21 17 22 17 22 15 21 15 21 16 22 16 22 2 3 4 2 3 4 131.7875 -3.875 -118.9912 -158.5607 17.3059 -51.0029 124.8638 90.7878 -93.3455 -12.2281 166.0013 169.4499 -12.3207 -145.7247 36.3176 37.2965 -140.6612 -9.9279 171.9394 173.882 -4.2507 11.0873 -171.0859 -173.0053 4.8214 -177.0358 3.1443 1.1395 -178.6803 175.6424 -4.7441 -2.3405 177.273 1.5406 -178.6448 -179.0097 0.805 -0.9656 179.4273 179.5709 -0.0362 1.2787 121.8725 -119.0866 -179.2661 -58.6723 60.3686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 8515 NPrTT= 44979 LenC2= 7313 LenP2D= 23926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00187 0.00400 0.00534 0.01219 0.01482 0.01599 0.01807 0.01829 0.01980 0.02060 0.02133 0.03782 0.04865 0.09138 0.09339 0.10189 0.10244 0.10897 0.11281 0.14135 0.14576 0.16013 0.16328 0.17803 0.19574 0.20243 0.21920 0.23425 0.23437 0.23881 0.24351 0.24860 0.25035 0.25180 0.25515 0.25836 0.26481 0.26939 0.28808 0.30835 0.31946 0.33307 0.33545 0.33609 0.37789 0.41148 0.44067 0.44354 0.45200 0.45847 0.46786 0.49822 0.51137 0.55504 0.56687 0.62354 0.76743 0.85548 0.96645 0.97742 0.98494 1.03001 RFO step: Lambda=-9.67690142D-09. 1 2 0.00017437 0.00000002 0.00000007 0.00000007 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 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 3.48849 3.03263 3.02583 3.76691 2.66692 2.67560 2.65910 1.89707 2.42813 2.42289 2.42201 2.43680 2.83759 2.82053 2.66571 2.66347 2.65784 2.66683 2.66349 2.65392 2.85600 2.06847 2.06715 1.78053 1.93041 1.72562 2.16262 1.80605 1.99874 1.86765 2.20136 2.03088 2.04877 2.18203 2.05943 2.04104 2.04640 2.16846 2.05304 2.12885 2.02548 2.12601 2.13646 2.02481 2.12096 2.10124 2.08237 2.09956 2.07861 2.07453 2.12994 2.08234 2.07374 2.12706 1.85923 1.87660 1.95023 1.86678 1.94660 1.95898 2.65111 0.31968 -1.78329 -2.41725 0.53251 -0.58954 2.36022 1.81415 -1.51929 -0.52396 2.53800 2.68404 -0.53718 -2.84795 0.34000 0.33125 -2.76399 -0.35748 2.86831 2.96297 -0.09443 0.33333 -2.85714 -3.00077 0.09194 -3.02563 0.10043 0.03647 -3.12066 3.06374 -0.06779 -0.03194 3.11971 0.02708 -3.09847 -3.10919 0.04845 -0.02925 3.10196 3.10697 -0.04500 -0.71996 1.35896 -2.82970 2.42695 -1.77732 0.31721 -0.00004 -0.00002 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00003 0.00003 -0.00001 0.00007 -0.00006 0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00007 -0.00002 -0.00004 0.00003 -0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00002 0.00010 0.00011 0.00013 0.00007 0.00005 0.00006 0.00005 0.00000 -0.00001 -0.00010 -0.00006 -0.00011 -0.00008 -0.00012 -0.00011 -0.00012 -0.00011 0.00005 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 0.00002 0.00008 0.00007 0.00013 0.00024 0.00027 0.00030 0.00020 0.00023 0.00025 -0.00010 -0.00001 0.00004 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00007 0.00007 0.00007 0.00013 0.00015 0.00013 0.00014 0.00011 0.00012 -0.00004 -0.00010 -0.00003 -0.00009 -0.00010 -0.00018 -0.00012 -0.00019 -0.00009 -0.00002 -0.00010 -0.00004 -0.00005 0.00002 -0.00004 0.00004 0.00007 0.00008 0.00001 0.00002 0.00007 0.00014 0.00000 0.00007 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00010 -0.00001 -0.00008 -0.00009 -0.00012 -0.00009 -0.00012 -0.00014 -0.00011 -0.00023 -0.00004 0.00007 0.00004 0.00008 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00007 0.00005 -0.00003 0.00009 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00005 -0.00001 0.00017 0.00019 0.00020 0.00020 0.00020 0.00019 0.00019 0.00011 0.00011 -0.00014 -0.00017 -0.00014 -0.00016 -0.00022 -0.00028 -0.00024 -0.00030 -0.00004 -0.00001 -0.00004 -0.00002 -0.00007 0.00000 -0.00007 0.00000 0.00005 0.00006 0.00002 0.00003 0.00008 0.00009 0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00009 -0.00001 -0.00002 0.00006 0.00005 0.00015 0.00015 0.00021 0.00008 0.00009 0.00014 3.48826 3.03259 3.02590 3.76695 2.66701 2.67554 2.65915 1.89707 2.42811 2.42292 2.42198 2.43679 2.83761 2.82050 2.66572 2.66347 2.65784 2.66683 2.66352 2.65389 2.85597 2.06846 2.06715 1.78052 1.93052 1.72557 2.16255 1.80610 1.99871 1.86774 2.20137 2.03086 2.04878 2.18202 2.05942 2.04106 2.04638 2.16850 2.05303 2.12881 2.02550 2.12603 2.13648 2.02481 2.12095 2.10124 2.08235 2.09959 2.07859 2.07453 2.12996 2.08236 2.07375 2.12702 1.85922 1.87657 1.95021 1.86680 1.94666 1.95896 2.65127 0.31987 -1.78309 -2.41705 0.53270 -0.58935 2.36041 1.81426 -1.51918 -0.52410 2.53783 2.68390 -0.53734 -2.84817 0.33972 0.33101 -2.76429 -0.35751 2.86830 2.96293 -0.09444 0.33326 -2.85714 -3.00084 0.09195 -3.02559 0.10049 0.03649 -3.12062 3.06382 -0.06771 -0.03193 3.11973 0.02707 -3.09849 -3.10927 0.04836 -0.02926 3.10194 3.10703 -0.04496 -0.71981 1.35911 -2.82949 2.42703 -1.77723 0.31735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.000550 0.000174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.743771e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 4 5 8 9 10 11 12 13 14 14 15 16 17 17 17 18 19 5 6 7 14 20 20 20 23 12 13 12 13 15 16 15 16 18 19 18 19 20 21 22 1.846 1.6048 1.6012 1.9934 1.4113 1.4159 1.4071 1.0039 1.2849 1.2821 1.2817 1.2895 1.5016 1.4926 1.4106 1.4094 1.4065 1.4112 1.4095 1.4044 1.5113 1.0946 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 1 8 8 10 9 9 11 1 1 15 12 12 14 13 13 14 18 18 19 15 15 17 16 16 17 2 2 2 3 3 4 1 1 1 1 1 1 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 14 7 14 14 23 10 15 15 11 16 16 15 16 16 14 18 18 14 19 19 19 20 20 17 21 21 17 22 22 3 4 17 4 17 17 102.0167 110.6041 98.8708 123.9092 103.4792 114.5195 107.0082 126.1288 116.3609 117.3858 125.0213 117.9968 116.943 117.2501 124.2439 117.6306 121.9739 116.0516 121.8115 122.4102 116.0132 121.5218 120.3922 119.3109 120.2962 119.0954 118.862 122.0363 119.3094 118.8166 121.8713 106.5261 107.5212 111.74 106.9585 111.5322 112.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 5 5 6 6 7 7 8 8 10 10 9 9 11 11 1 1 16 16 1 1 15 15 12 12 14 14 13 13 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 1 1 1 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 23 23 23 15 16 15 16 15 16 14 18 14 18 14 19 14 19 12 18 12 18 13 19 13 19 17 21 17 21 17 22 17 22 15 21 15 21 16 22 16 22 2 3 4 2 3 151.8974 18.3162 -102.1751 -138.498 30.5104 -33.778 135.2304 103.9429 -87.0487 -30.0208 145.4167 153.7844 -30.7781 -163.1757 19.4805 18.979 -158.3648 -20.4818 164.3423 169.7657 -5.4102 19.0984 -163.702 -171.9316 5.268 -173.3561 5.754 2.0895 -178.8005 175.5393 -3.8843 -1.8301 178.7463 1.5515 -177.5291 -178.1436 2.7758 -1.676 177.7294 178.0161 -2.5785 -41.2509 77.8626 -162.1299 139.0537 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1.604801 7.271260 6.901910 7.594135 2.686407 0.000000 1.601202 7.888429 8.037264 7.927855 2.837616 2.829540 0.000000 2.907316 6.127433 6.661676 7.053291 4.706172 2.825759 3.202967 0.000000 4.588365 6.249981 5.751789 4.802577 3.890865 5.816402 5.170371 6.451070 0.000000 4.319497 5.055614 5.411102 6.426265 5.761799 3.680206 5.197019 2.288150 7.152760 0.000000 2.978983 7.011026 6.890295 6.204127 2.676342 4.508142 3.061041 5.086150 2.281294 6.430139 0.000000 3.202924 5.105027 5.494132 6.134566 4.764452 2.925056 3.987993 1.284910 6.166005 1.281671 5.234366 0.000000 3.387521 6.022010 5.736713 5.020178 3.013831 4.708908 3.931715 5.238891 1.282140 6.148266 1.289498 5.072533 0.000000 1.993363 5.058616 5.007912 5.065301 2.918257 2.835521 3.030931 2.884269 3.660333 3.636667 2.858686 2.547149 2.543488 0.000000 2.922053 4.234490 4.414205 4.837447 4.107923 3.136049 3.935767 2.370479 4.790752 2.380747 4.232215 1.501589 3.803743 1.410634 0.000000 3.020262 4.775664 4.571952 4.187200 3.233347 4.045217 3.900552 4.223789 2.380813 4.784337 2.373748 3.806402 1.492562 1.409446 2.412586 0.000000 4.797750 2.419886 2.420649 2.423640 5.317910 5.243440 5.812883 4.715049 4.148873 4.188182 4.767115 3.769219 3.762313 2.835960 2.427475 2.429870 0.000000 4.247407 2.868248 3.157244 3.705159 5.170513 4.410628 5.273345 3.542964 5.004169 2.785420 5.032178 2.467383 4.295938 2.461647 1.406471 2.808558 1.409457 0.000000 4.319012 3.620998 3.371148 2.782341 4.501791 5.107841 5.249266 4.992813 2.746862 5.018415 3.592696 4.297586 2.463104 2.461285 2.804130 1.411223 1.404393 2.441668 0.000000 6.297808 1.411276 1.415867 1.407134 6.722698 6.647466 7.318623 6.021595 5.087929 5.126674 6.098065 4.984808 4.990110 4.346319 3.809452 3.820071 1.511329 2.521173 2.529409 0.000000 5.058896 2.638257 3.202966 4.094577 6.104095 4.974099 6.055402 3.803556 6.078884 2.443436 6.095805 2.625991 5.389216 3.439126 2.159286 3.902461 2.195775 1.094585 3.444953 2.758186 0.000000 5.165919 3.962202 3.569635 2.459469 5.067184 6.050310 6.018325 6.051036 2.375556 6.094750 3.866163 5.389680 2.622340 3.438350 3.897422 2.162479 2.188888 3.444042 1.093888 2.770475 4.368823 0.000000 2.345157 8.204718 7.672552 7.565073 1.003884 3.487589 2.782646 5.213659 3.687998 6.510938 2.195367 5.418676 2.868719 3.403848 4.723119 3.504809 5.807576 5.778745 4.824946 7.210853 6.765599 5.260254 0.000000 0.4412540 0.2273606 0.1655954 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= 204 205 205 205 206 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 44979 LenC2= 7227 LenP2D= 23412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1599.44066785671 -1599.51434212042 -0.073674263702 -1599.36673315816 0.147608962256 -1596.40670697734 2.960026180820 -1600.18746659828 -3.780759620936 -1599.85996872443 0.327497873845 -1600.27068799648 -0.410719272043 -1600.30177221813 -0.031084221656 -1600.31920065844 -0.017428440307 -1600.32178794428 -0.002587285839 -1600.32228922731 -0.000501283031 -1600.32234827485 -0.000059047542 -1600.32235688332 -0.000008608469 -1600.32235896684 -0.000002083522 -1600.32223101064 0.000127956205 -1600.32223041751 0.000000593131 -1600.32223127357 -0.000000856065 -1600.32223125411 0.000000019458 -1600.32223145311 -0.000000198997 -1600.32223147358 -0.000000020472 -1600.32223147445 -0.000000000869 -1600.32223147443 0.000000000020 -1600.32223147452 -0.000000000088 -1600.32223147449 0.000000000029 -1600.32223147 24 1.597702236835e+03 -7.585649969981e+03 2.482187609721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10921452e+00 6.27684267e-01 -2.91758095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 9 9 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 -0.076316975 0.092551318 0.016962632 -0.013325642 -0.068297448 -0.001006478 -0.006014059 0.036043270 0.062119073 -0.013472938 0.039424453 -0.059375492 0.014217369 0.042401689 0.047918095 0.038788267 -0.123417259 0.158602423 0.094548256 -0.011223779 -0.190860280 0.081023117 -0.011929810 -0.033420982 -0.038967269 0.074024522 0.053122721 -0.055127778 -0.081404966 0.013179114 0.065636129 0.010930351 -0.067242405 -0.032825585 0.064170041 0.008477580 -0.034945792 -0.065761387 0.001464161 -0.032198126 0.001636663 -0.006558055 -0.012590567 0.000708185 0.003253686 -0.012962380 0.005848560 0.002472764 -0.001773798 -0.003841799 0.000429506 -0.003309261 -0.010006317 -0.000519430 -0.000319540 0.011304530 0.000546660 0.030441863 -0.005325575 -0.002171831 0.003059214 0.004586630 -0.000017044 0.003475976 -0.003945851 -0.000177754 0.002959519 0.001523976 -0.007198664 0.190860280 0.049884371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1600.45121704610 -1600.45148835941 -0.000271313310 -1600.45148296934 0.000005390068 -1600.45148951525 -0.000006545910 -1600.45155750778 -0.000067992533 -1600.45153422130 0.000023286484 -1600.45155734165 -0.000023120349 -1600.45155853417 -0.000001192519 -1600.45155849296 0.000000041208 -1600.45155862040 -0.000000127435 -1600.45155862928 -0.000000008883 -1600.45155862960 -0.000000000317 -1600.45155862971 -0.000000000114 -1600.45155862977 -0.000000000059 -1600.45155862978 -0.000000000016 -1600.45155863 15 1.594591411215e+03 -7.434504037411e+03 2.409096504673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74109 1.22729 0.97870 1.00438 1.16310 0.56299 1.79614 1.79616 1.79628 0.20985 0.20962 0.20801 0.68152 0.67954 0.70174 0.48351 0.43331 0.28442 1.13104 0.86122 1.03220 0.91467 1.34649 1.24163 1.31842 0.45235 0.40468 0.44571 1.13105 0.86121 1.03361 0.91316 1.39521 1.39813 1.10912 0.48177 0.49376 0.32622 1.13103 0.86122 1.03230 0.91204 1.36545 1.15909 1.38452 0.46343 0.35568 0.48355 1.13265 0.85916 0.96753 0.96100 1.28015 0.98866 1.07000 0.52092 0.30608 0.44126 1.13290 0.85880 0.98848 1.01889 1.23063 0.99170 1.02992 0.47929 0.34658 0.37868 1.13293 0.85877 0.99106 1.01825 1.09348 1.21741 0.93245 0.40609 0.46174 0.32827 1.13281 0.85872 0.99810 0.93908 0.93331 1.36532 0.97226 0.22486 0.43281 0.28612 1.13279 0.85876 0.99712 0.93233 1.19443 1.02557 1.05710 0.35463 0.24779 0.34914 1.13279 0.85876 0.99728 0.93211 1.14488 1.07844 1.05295 0.34913 0.27622 0.32819 1.13277 0.85880 0.99072 0.94279 0.90570 1.37372 1.00552 0.20665 0.44575 0.33280 1.15965 0.83051 0.89339 0.64250 0.96529 0.98224 0.96503 0.15831 0.16548 0.21185 1.15965 0.83048 0.89405 0.64350 0.96199 0.98347 0.96612 0.13025 0.14731 0.26069 1.17448 0.81370 0.73944 0.72517 0.82276 0.91890 0.78831 0.00370 0.18808 0.19664 1.17438 0.81385 0.76763 0.36611 0.91744 0.81917 0.83538 -0.27588 -0.13279 0.19837 1.17437 0.81386 0.76542 0.37239 0.91009 0.82219 0.84292 -0.28716 -0.14525 0.20212 1.17429 0.81401 0.75959 0.40668 0.88090 0.93646 0.81133 -0.12394 -0.25247 0.22661 1.17438 0.81388 0.75812 0.61746 0.91432 0.97215 0.72472 0.14380 0.16866 0.17732 1.17437 0.81389 0.75664 0.63084 0.90901 0.97874 0.72652 0.14447 0.18927 0.18094 1.17484 0.81376 0.81332 0.34260 0.89755 0.69552 0.70346 0.10336 0.09938 0.07146 0.49823 0.17588 0.49735 0.17255 0.46660 0.13328 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 S F F F O O O O O O O N N C C C C C C C H H H 1.042361 -0.148393 -0.143242 -0.148319 -0.527406 -0.455877 -0.440443 -0.143398 -0.149677 -0.150751 -0.195197 0.025764 0.022481 -0.371172 0.516343 0.529061 0.366533 -0.464818 -0.504701 0.284747 0.325891 0.330100 0.400113 0.00000 -1.38505106e+00 8.98435584e-01 -2.49179300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5204 2.2836 -0.6334 4.2438 -137.0149 -132.8910 -126.8811 9.1372 3.1557 2.0056 -4.7526 -0.6286 5.3812 9.1372 3.1557 2.0056 -80.0681 26.6431 -16.6236 -48.0992 36.5358 2.8524 -50.6528 6.1685 -1.5681 5.3154 -4568.2292 -2514.9716 -433.7200 161.6590 128.4507 80.8746 53.2159 71.7364 23.1593 -1079.0783 -886.9794 -447.6116 25.9991 45.1210 8.8256 0 -1600.4515586 7.753E-9 1.476E-5 -3.5334332,-0.4673786,4.0008118,6.7932899,2.3461923,1.491108 C01 [X(C7H3F3N2O7S1)] -1.3850511 0.8984356 -0.2491793 @ -0.000010943 0.000014885 0.000064967 -0.000014740 -0.000012516 -0.000019401 0.000003781 0.000004249 -0.000020241 -0.000002135 0.000014975 -0.000008423 -0.000009801 -0.000039595 -0.000017354 0.000000080 0.000003157 -0.000013794 0.000018505 -0.000009869 -0.000029339 -0.000006332 0.000001264 0.000000664 -0.000004538 0.000015265 0.000009736 0.000006855 0.000015128 -0.000015683 -0.000001486 -0.000000108 0.000008045 -0.000008702 -0.000016583 0.000003653 0.000015611 -0.000028964 -0.000001656 0.000003902 0.000001277 -0.000002940 -0.000012416 -0.000000146 -0.000001058 0.000007792 0.000014543 -0.000002736 -0.000007621 0.000022636 0.000008679 -0.000001784 -0.000006300 -0.000007083 0.000001897 -0.000006578 0.000000215 0.000020119 0.000012054 0.000034291 -0.000002229 0.000003269 -0.000001434 0.000002209 0.000001830 0.000003701 0.000001978 -0.000003874 0.000007191 313.14430959999993 AuxInfo=1/0/N:18,19,17,15,16,14,20,2,3,4,12,13,8,10,9,11,5,6,7,1/E:(1,2)(4,5)(8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,18.1,19.1/rA:23SFFFOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHH/rB:;;;s1;s1;s1;;;;;s8s10;s9s11;s1;s12s14;s13s14;;s15s17;s16s17;s2s3s4s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189146 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H3F3N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.14430959999993 0 1 AuxInfo=1/0/N:18,19,17,15,16,14,20,2,3,4,12,13,8,10,9,11,5,6,7,1/E:(1,2)(4,5)(8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,18.1,19.1/rA:23SFFFOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHH/rB:;;;s1;s1;s1;;;;;s8s10;s9s11;s1;s12s14;s13s14;;s15s17;s16s17;s2s3s4s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28446.inp" -scrdir="/scratch/" chk=000189146-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 000189146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 19 19 19 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000104 0.000023 0.045725 0.009972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.604418e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.3645785035 214 504 214 79 79 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 23 23 23 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 0 313.14430959999993 AuxInfo=1/0/N:18,19,17,15,16,14,20,2,3,4,12,13,8,10,9,11,5,6,7,1/E:(1,2)(4,5)(8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,18.1,19.1/rA:23SFFFOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHH/rB:;;;s1;s1;s1;;;;;s8s10;s9s11;s1;s12s14;s13s14;;s15s17;s16s17;s2s3s4s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999660 0.000000 6.812622 2.265645 0.000000 7.017385 2.273201 2.268686 0.000000 1.846029 7.710320 7.063538 7.224902 0.000000 1.604801 7.271260 6.901910 7.594135 2.686407 0.000000 1.601202 7.888429 8.037263 7.927854 2.837616 2.829540 0.000000 2.907316 6.127433 6.661676 7.053290 4.706171 2.825759 3.202966 0.000000 4.588365 6.249981 5.751788 4.802576 3.890865 5.816401 5.170371 6.451069 0.000000 4.319497 5.055613 5.411102 6.426264 5.761799 3.680206 5.197019 2.288150 7.152759 0.000000 2.978983 7.011026 6.890295 6.204127 2.676343 4.508143 3.061041 5.086150 2.281293 6.430139 0.000000 3.202924 5.105027 5.494132 6.134566 4.764452 2.925057 3.987993 1.284910 6.166005 1.281671 5.234366 0.000000 3.387521 6.022010 5.736713 5.020178 3.013831 4.708907 3.931714 5.238890 1.282141 6.148265 1.289498 5.072533 0.000000 1.993363 5.058616 5.007912 5.065301 2.918257 2.835521 3.030931 2.884268 3.660333 3.636667 2.858686 2.547149 2.543488 0.000000 2.922053 4.234489 4.414205 4.837447 4.107923 3.136050 3.935767 2.370478 4.790752 2.380746 4.232216 1.501589 3.803743 1.410635 0.000000 3.020262 4.775664 4.571952 4.187200 3.233347 4.045217 3.900552 4.223788 2.380812 4.784337 2.373749 3.806402 1.492562 1.409446 2.412586 0.000000 4.797751 2.419886 2.420649 2.423640 5.317911 5.243441 5.812883 4.715050 4.148873 4.188182 4.767116 3.769220 3.762313 2.835961 2.427475 2.429870 0.000000 4.247407 2.868248 3.157244 3.705159 5.170513 4.410628 5.273344 3.542964 5.004169 2.785419 5.032178 2.467382 4.295938 2.461647 1.406470 2.808558 1.409457 0.000000 4.319012 3.620998 3.371147 2.782340 4.501792 5.107841 5.249266 4.992813 2.746861 5.018415 3.592697 4.297586 2.463105 2.461285 2.804131 1.411223 1.404393 2.441668 0.000000 6.297808 1.411276 1.415866 1.407135 6.722699 6.647466 7.318623 6.021594 5.087929 5.126673 6.098066 4.984808 4.990111 4.346320 3.809452 3.820072 1.511329 2.521173 2.529409 0.000000 5.058896 2.638257 3.202966 4.094577 6.104096 4.974099 6.055402 3.803556 6.078884 2.443436 6.095806 2.625992 5.389216 3.439126 2.159286 3.902462 2.195776 1.094585 3.444953 2.758185 0.000000 5.165919 3.962202 3.569635 2.459469 5.067185 6.050310 6.018325 6.051036 2.375556 6.094750 3.866163 5.389680 2.622340 3.438350 3.897422 2.162478 2.188888 3.444043 1.093888 2.770476 4.368823 0.000000 2.345156 8.204717 7.672551 7.565072 1.003884 3.487589 2.782647 5.213658 3.687998 6.510937 2.195366 5.418676 2.868718 3.403847 4.723119 3.504808 5.807576 5.778744 4.824946 7.210853 6.765599 5.260253 0.000000 C7H3F3N2O7S 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 0 313.14430959999993 AuxInfo=1/0/N:18,19,17,15,16,14,20,2,3,4,12,13,8,10,9,11,5,6,7,1/E:(1,2)(4,5)(8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,18.1,19.1/rA:23SFFFOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHH/rB:;;;s1;s1;s1;;;;;s8s10;s9s11;s1;s12s14;s13s14;;s15s17;s16s17;s2s3s4s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4412540 0.2273606 0.1655954 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= 8515 NPrTT= 44979 LenC2= 7227 LenP2D= 23412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1599.43978845541 -1599.34428444884 0.095504006569 -1589.28014467222 10.064139776618 -1597.53308530443 -8.252940632208 -1594.92584547575 2.607239828678 -1599.88496692701 -4.959121451254 -1596.27271393072 3.612252996284 -1598.13483981447 -1.862125883747 -1600.18645456290 -2.051614748428 -1599.86870534672 0.317749216181 -1600.30200527354 -0.433299926824 -1600.41592056285 -0.113915289309 -1600.44469898899 -0.028778426137 -1600.44970795983 -0.005008970846 -1600.45106761128 -0.001359651450 -1600.45135855990 -0.000290948617 -1600.45148893251 -0.000130372609 -1600.45149469992 -0.000005767406 -1600.45149737190 -0.000002671989 -1600.45155906819 -0.000061696283 -1600.45154804807 0.000011020114 -1600.45155978744 -0.000011739362 -1600.45155991615 -0.000000128713 -1600.45156003879 -0.000000122641 -1600.45156020562 -0.000000166834 -1600.45156022338 -0.000000017756 -1600.45156022398 -0.000000000597 -1600.45156022399 -0.000000000011 -1600.45156022414 -0.000000000152 -1600.45156022414 0.000000000002 -1600.45156022 30 1.594591433752e+03 -7.434504078947e+03 2.409096506467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 402653184 MDV= 137867774 LenX= 137867774 LenY= 137821537 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= 23005 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602865. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.48D-14 1.39D-09 XBig12= 6.23D+02 9.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.48D-14 1.39D-09 XBig12= 8.90D+02 5.89D+00. 69 vectors produced by pass 2 Test12= 1.48D-14 1.39D-09 XBig12= 2.32D+00 2.03D-01. 69 vectors produced by pass 3 Test12= 1.48D-14 1.39D-09 XBig12= 1.10D-02 2.24D-02. 69 vectors produced by pass 4 Test12= 1.48D-14 1.39D-09 XBig12= 4.87D-06 1.63D-04. 32 vectors produced by pass 5 Test12= 1.48D-14 1.39D-09 XBig12= 7.44D-10 2.17D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.39D-09 XBig12= 2.73D-13 5.35D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.39D-09 XBig12= 4.85D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.594 1.011 172.065 -9.715 -2.420 87.462 455.168 -7.462 426.778 -88.545 -21.294 244.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.900S 2017-10-24T18:48:44.000+02:00 -88.36966 -24.35405 -24.35100 -24.34687 -18.86584 -18.86441 -18.85588 -18.85525 -18.84222 -18.83124 -18.82494 -14.27604 -14.26614 -10.20590 -10.06099 -10.05759 -10.05253 -10.02908 -10.01916 -10.01837 -7.95869 -5.97846 -5.97712 -5.97631 -1.23820 -1.17722 -1.16755 -1.16371 -1.15690 -1.05019 -1.02282 -1.01450 -0.95961 -0.94935 -0.91130 -0.83294 -0.82551 -0.73813 -0.71990 -0.71477 -0.67421 -0.62360 -0.60549 -0.57444 -0.57142 -0.56348 -0.54845 -0.54118 -0.53295 -0.52734 -0.52469 -0.51563 -0.50832 -0.49796 -0.48364 -0.46685 -0.45830 -0.43851 -0.43796 -0.43319 -0.43180 -0.40726 -0.40618 -0.40379 -0.39580 -0.38909 -0.34626 -0.34167 -0.33772 -0.32643 -0.32360 -0.31254 -0.31078 -0.30989 -0.30191 -0.30093 -0.29595 -0.29065 -0.28786 -0.20446 -0.19274 -0.17448 -0.14683 -0.12192 -0.11624 -0.07513 -0.03554 -0.01639 -0.00831 0.00461 0.01045 0.02217 0.03898 0.05126 0.06760 0.09098 0.09658 0.10890 0.11316 0.12910 0.15967 0.17655 0.18583 0.18909 0.20399 0.21572 0.22851 0.23336 0.23740 0.24918 0.25886 0.26451 0.29777 0.31099 0.31512 0.32110 0.32433 0.32783 0.34476 0.35239 0.36713 0.38887 0.39832 0.42198 0.43796 0.44777 0.46215 0.46404 0.46815 0.49378 0.49796 0.50141 0.51810 0.53906 0.55036 0.55679 0.57161 0.58354 0.59059 0.59820 0.61020 0.62087 0.63113 0.65470 0.66708 0.68988 0.69132 0.69909 0.71604 0.72531 0.73002 0.74398 0.75342 0.75837 0.76947 0.79943 0.81256 0.82890 0.83618 0.84285 0.86560 0.89201 0.90445 0.91346 0.92721 0.93615 0.95557 0.96328 0.97990 0.99424 1.01404 1.04501 1.05956 1.08125 1.09531 1.14588 1.23200 1.25797 1.26877 1.32393 1.34213 1.38961 1.50592 1.53623 1.55364 1.68028 1.70114 1.76715 1.81477 2.13284 5.00787 5.03548 5.06668 7.28465 22.12789 22.33872 22.46934 22.49553 22.60053 22.60528 22.69671 31.26108 31.29108 41.31781 41.36763 41.39260 41.40251 41.41746 41.48728 41.50145 52.86340 52.88742 53.01252 191.51072 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 S F F F O O O O O O O N N C C C C C C C H H H 1.042258 -0.148392 -0.143232 -0.148308 -0.527396 -0.455867 -0.440415 -0.143410 -0.149662 -0.150750 -0.195186 0.025788 0.022455 -0.371014 0.516323 0.529024 0.366518 -0.464869 -0.504669 0.284695 0.325884 0.330106 0.400119 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 15 16 17 18 19 20 S F F F O O O O O O O N N C C C C C C C 1.042258 -0.148392 -0.143232 -0.148308 -0.127276 -0.455867 -0.440415 -0.143410 -0.149662 -0.150750 -0.195186 0.025788 0.022455 -0.371014 0.516323 0.529024 0.366518 -0.138985 -0.174563 0.284695 0.00000 -1.39203396e+00 8.76499155e-01 -2.85609019e-01 1.88594074e+02 1.01068581e+00 1.72065203e+02 -9.71469272e+00 -2.41979491e+00 8.74615328e+01 -0.0019 0.0003 0.0012 1.0849 3.3888 6.5439 12.5572 33.7906 39.2595 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 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