Gaussian 09 GINC-KIMIK2124 CBGUSER 000074324 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.20940959999984 0 1 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14824.inp" -scrdir="/scratch/" chk=000074324.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074324 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 8 8 8 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 7 10 17 17 17 9 7 9 11 13 9 10 15 16 12 20 14 17 14 21 22 18 23 19 24 19 25 26 1.7721 1.772 1.3662 1.3661 1.3651 1.2282 1.3973 1.4819 1.4063 1.4056 1.4818 1.3972 1.4062 1.4056 1.3941 1.088 1.3886 1.491 1.3948 1.0885 1.0863 1.3942 1.0874 1.3948 1.0886 1.3887 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 7 9 1 1 6 9 9 10 5 5 6 1 1 8 6 6 12 11 11 14 7 7 14 12 12 13 8 8 18 10 10 19 2 2 2 3 3 4 15 15 19 16 16 18 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 9 11 11 6 13 13 10 15 15 6 8 8 8 16 16 12 20 20 14 17 17 14 21 21 13 22 22 18 23 23 19 24 24 3 4 12 4 12 12 19 25 25 18 26 26 103.3802 122.5781 119.6714 117.7504 124.1397 116.8799 118.9746 122.5726 117.7486 119.6788 118.9816 118.9743 122.0421 124.1495 116.8706 118.9743 120.7048 120.7476 118.547 119.8007 120.0795 120.1198 121.063 120.7371 118.1998 119.7854 121.2465 118.968 120.7055 121.2943 117.9997 121.0582 120.7586 118.1831 105.0827 105.5352 113.6465 105.5362 113.6108 112.6462 119.7895 120.0617 120.1488 119.7935 120.0542 120.1522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 7 7 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 10 10 15 15 9 9 15 15 9 9 10 10 1 1 8 8 6 6 20 20 11 11 17 17 11 11 11 14 14 14 7 7 21 21 8 8 23 23 10 10 24 24 15 15 25 25 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 7 7 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 6 13 8 16 1 13 1 13 5 8 5 8 12 20 12 20 14 21 14 21 5 6 5 6 1 16 1 16 18 23 18 23 19 24 19 24 14 17 14 17 13 22 13 22 2 3 4 2 3 4 12 22 12 22 19 25 19 25 18 26 18 26 16 26 16 26 8.2101 -172.6811 -8.1812 172.6934 -0.9132 179.9954 179.0676 -0.0238 171.8682 -8.6548 -8.1129 171.3641 0.1125 179.8264 -179.9058 -0.192 -179.2562 0.6527 -0.0993 179.8096 -171.8372 8.6857 8.1122 -171.3649 0.854 179.9621 -179.0944 0.0137 179.9336 0.204 -0.1155 -179.8451 179.2924 -0.6398 0.1199 -179.8124 -0.0782 179.8548 -179.7982 0.1348 -0.0448 -179.9519 -179.9777 0.1151 -179.9289 -59.8355 60.1054 0.0039 120.0972 -119.9618 0.1345 -179.9562 -179.7766 0.1327 0.0842 -179.8931 179.8225 -0.1548 -0.1522 179.9525 179.7817 -0.1136 0.049 179.9442 -179.9738 -0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7531 LenP2D= 24772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.00D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00884 0.01362 0.01608 0.01674 0.01756 0.01792 0.01881 0.01894 0.02073 0.02078 0.02085 0.02088 0.02090 0.02095 0.02177 0.02185 0.02189 0.02201 0.02208 0.04248 0.10535 0.10931 0.14288 0.15993 0.16000 0.16000 0.16003 0.16009 0.16056 0.21814 0.22343 0.22476 0.22745 0.23638 0.24550 0.24952 0.24978 0.25000 0.25000 0.25005 0.25160 0.25263 0.26066 0.28247 0.30155 0.33601 0.33991 0.34976 0.34997 0.35058 0.35125 0.35249 0.35293 0.35399 0.37720 0.40218 0.41120 0.41440 0.42154 0.44026 0.44524 0.45627 0.45844 0.46105 0.46447 0.47112 0.48342 0.51260 0.51732 0.51898 0.89272 RFO step: Lambda=-1.34364749D-07. 1 2 0.00103805 0.00000071 0.00000039 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.41959 3.43847 2.67241 2.68548 2.68528 2.40851 2.68897 2.82915 2.68384 2.68292 2.81841 2.68665 2.69493 2.67927 2.65259 2.06991 2.68126 2.83839 2.64960 2.06888 2.06640 2.64938 2.06868 2.65817 2.07009 2.68282 2.06823 2.06954 1.79143 2.17967 2.06401 2.03950 2.16027 2.01869 2.10423 2.17796 2.04518 2.06004 2.08748 2.09896 2.09674 2.16029 2.01301 2.10988 2.11357 2.04023 2.12938 2.09738 2.07886 2.10695 2.09932 2.09291 2.09096 2.08786 2.09724 2.09809 2.11932 2.03797 2.12590 2.09158 2.09457 2.09703 1.85648 1.85663 1.96853 1.84001 1.96618 1.96626 2.08793 2.09852 2.09674 2.09761 2.08604 2.09953 0.00078 -3.14093 -0.00031 3.14126 0.00004 -3.14142 3.14142 -0.00004 3.13998 -0.00150 -0.00141 3.14030 0.00013 -3.14127 3.14153 0.00013 -3.14154 0.00001 -0.00006 3.14149 -3.13946 0.00202 0.00158 -3.14013 -0.00104 3.14059 3.14111 -0.00045 -3.14087 0.00038 0.00020 3.14146 -3.14126 0.00027 0.00031 -3.14135 -0.00012 3.14116 3.14128 -0.00064 0.00001 -3.14148 -3.14126 0.00044 3.14025 -1.04094 1.03800 -0.00167 2.10033 -2.10392 0.00008 3.14156 -3.14147 0.00001 0.00018 -3.14144 -3.14105 0.00051 0.00009 3.14156 -3.14144 0.00003 -0.00033 3.14139 3.14129 -0.00018 -0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00007 0.00007 -0.00002 0.00000 0.00009 0.00007 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00011 0.00004 0.00001 0.00000 0.00006 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 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 -0.00021 -0.00027 -0.00025 -0.00020 -0.00020 -0.00011 -0.00001 0.00006 -0.00006 0.00005 0.00012 0.00001 -0.00006 0.00004 0.00003 -0.00002 0.00002 0.00018 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00008 0.00000 0.00005 0.00002 -0.00007 -0.00007 -0.00002 0.00009 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00020 -0.00020 -0.00005 0.00006 -0.00001 0.00001 0.00007 -0.00007 0.00004 0.00006 -0.00010 -0.00006 0.00027 -0.00021 0.00003 0.00006 -0.00008 0.00002 0.00004 -0.00003 0.00011 -0.00003 -0.00009 0.00004 -0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00035 -0.00030 0.00040 0.00034 -0.00027 -0.00032 -0.00009 -0.00015 0.00104 0.00093 0.00087 0.00076 0.00002 -0.00013 0.00018 0.00004 0.00011 0.00002 0.00016 0.00007 -0.00099 -0.00088 -0.00085 -0.00073 0.00017 0.00023 0.00002 0.00008 -0.00015 -0.00005 -0.00001 0.00009 -0.00003 0.00005 -0.00009 -0.00001 0.00010 0.00012 0.00025 0.00027 -0.00009 -0.00010 -0.00011 -0.00012 0.00002 0.00001 0.00006 0.00004 0.00002 0.00007 -0.00004 -0.00003 0.00005 0.00006 -0.00006 -0.00008 -0.00016 -0.00019 0.00002 -0.00001 -0.00006 -0.00009 0.00006 0.00008 0.00008 0.00011 0.00000 -0.00004 0.00011 0.00004 0.00009 0.00004 0.00014 0.00015 -0.00001 -0.00002 0.00019 0.00013 -0.00009 -0.00001 0.00004 0.00003 -0.00002 0.00019 0.00009 0.00003 -0.00001 0.00009 0.00003 0.00004 0.00003 0.00004 0.00001 0.00004 0.00000 0.00005 -0.00001 -0.00004 0.00003 0.00003 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00011 -0.00015 0.00003 0.00002 -0.00005 0.00003 -0.00016 0.00013 0.00000 -0.00004 0.00004 0.00005 -0.00010 0.00005 -0.00002 0.00002 0.00000 0.00009 -0.00015 0.00007 0.00004 -0.00012 0.00008 0.00023 0.00020 0.00011 -0.00022 -0.00016 -0.00014 -0.00009 0.00002 0.00008 0.00003 -0.00006 0.00004 -0.00014 -0.00026 0.00024 0.00017 -0.00040 -0.00027 -0.00029 -0.00016 0.00080 0.00088 0.00069 0.00077 0.00008 -0.00004 0.00018 0.00006 0.00019 0.00024 0.00007 0.00012 -0.00069 -0.00077 -0.00059 -0.00066 0.00019 0.00026 0.00009 0.00016 -0.00017 -0.00003 -0.00008 0.00006 -0.00002 -0.00007 -0.00008 -0.00013 0.00010 0.00019 0.00023 0.00031 -0.00020 -0.00007 -0.00028 -0.00015 0.00041 0.00068 0.00018 0.00050 0.00076 0.00027 0.00011 -0.00002 0.00006 -0.00007 -0.00008 -0.00004 -0.00022 -0.00019 -0.00007 0.00003 -0.00002 0.00008 0.00015 0.00005 0.00012 0.00001 -0.00022 -0.00031 -0.00014 -0.00016 -0.00011 -0.00007 0.00014 0.00020 -0.00007 0.00003 0.00030 0.00014 -0.00015 0.00003 0.00006 0.00001 -0.00001 0.00037 0.00009 0.00003 0.00000 0.00013 0.00000 0.00003 0.00004 0.00004 0.00002 0.00003 0.00006 -0.00003 0.00007 -0.00004 0.00007 0.00005 -0.00013 -0.00002 -0.00006 0.00008 0.00008 0.00008 -0.00015 0.00006 0.00005 -0.00011 0.00004 0.00004 -0.00007 -0.00005 0.00002 0.00004 0.00006 -0.00003 -0.00003 0.00002 0.00008 -0.00010 0.00002 0.00012 -0.00014 0.00006 -0.00006 0.00000 0.00025 0.00024 0.00008 -0.00011 -0.00019 -0.00024 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00049 -0.00056 0.00064 0.00051 -0.00066 -0.00059 -0.00038 -0.00031 0.00184 0.00181 0.00156 0.00153 0.00009 -0.00017 0.00035 0.00009 0.00030 0.00026 0.00023 0.00019 -0.00168 -0.00165 -0.00143 -0.00140 0.00036 0.00049 0.00011 0.00024 -0.00032 -0.00008 -0.00009 0.00015 -0.00005 -0.00002 -0.00017 -0.00014 0.00021 0.00030 0.00048 0.00058 -0.00029 -0.00017 -0.00039 -0.00027 0.00044 0.00068 0.00024 0.00054 0.00078 0.00034 0.00007 -0.00005 0.00011 -0.00001 -0.00013 -0.00013 -0.00038 -0.00038 -0.00006 0.00002 -0.00009 -0.00001 0.00021 0.00013 0.00020 0.00012 3.41938 3.43816 2.67227 2.68532 2.68517 2.40845 2.68911 2.82935 2.68377 2.68294 2.81871 2.68679 2.69478 2.67930 2.65265 2.06992 2.68125 2.83876 2.64969 2.06891 2.06640 2.64951 2.06868 2.65820 2.07013 2.68286 2.06825 2.06956 1.79150 2.17965 2.06408 2.03946 2.16034 2.01874 2.10411 2.17794 2.04512 2.06012 2.08756 2.09904 2.09659 2.16036 2.01306 2.10976 2.11360 2.04027 2.12931 2.09732 2.07887 2.10699 2.09938 2.09287 2.09093 2.08787 2.09733 2.09799 2.11934 2.03808 2.12576 2.09165 2.09451 2.09703 1.85673 1.85686 1.96861 1.83991 1.96599 1.96602 2.08788 2.09850 2.09680 2.09762 2.08603 2.09954 0.00029 -3.14149 0.00033 -3.14142 -0.00062 3.14117 3.14104 -0.00035 -3.14136 0.00031 0.00016 -3.14135 0.00022 -3.14144 -3.14130 0.00022 -3.14124 0.00027 0.00017 -3.14150 -3.14114 0.00037 0.00015 -3.14152 -0.00068 3.14108 3.14122 -0.00020 -3.14120 0.00030 0.00011 -3.14158 -3.14131 0.00025 0.00013 -3.14149 0.00009 3.14146 -3.14143 -0.00006 -0.00028 3.14154 3.14153 0.00017 3.14069 -1.04025 1.03824 -0.00113 2.10112 -2.10358 0.00015 3.14152 -3.14136 0.00000 0.00005 -3.14157 -3.14144 0.00013 0.00003 3.14158 -3.14153 0.00002 -0.00012 3.14151 3.14149 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.007586 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.058316e-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 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 8 8 8 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 7 10 17 17 17 9 7 9 11 13 9 10 15 16 12 20 14 17 14 21 22 18 23 19 24 19 25 26 1.8096 1.8196 1.4142 1.4211 1.421 1.2745 1.4229 1.4971 1.4202 1.4197 1.4914 1.4217 1.4261 1.4178 1.4037 1.0953 1.4189 1.502 1.4021 1.0948 1.0935 1.402 1.0947 1.4066 1.0954 1.4197 1.0945 1.0952 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 7 9 1 1 6 9 9 10 5 5 6 1 1 8 6 6 12 11 11 14 7 7 14 12 12 13 8 8 18 10 10 19 2 2 2 3 3 4 15 15 19 16 16 18 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 9 11 11 6 13 13 10 15 15 6 8 8 8 16 16 12 20 20 14 17 17 14 21 21 13 22 22 18 23 23 19 24 24 3 4 12 4 12 12 19 25 25 18 26 26 102.6416 124.8861 118.259 116.8549 123.7742 115.6622 120.5636 124.7879 117.1803 118.0318 119.6039 120.2616 120.1344 123.7758 115.3372 120.887 121.0986 116.8968 122.0046 120.1708 119.1098 120.7194 120.2824 119.9146 119.803 119.6255 120.163 120.2114 121.4279 116.7668 121.8052 119.8389 120.0099 120.1512 106.3684 106.3769 112.7883 105.425 112.6539 112.6585 119.6299 120.2361 120.1341 120.1844 119.5214 120.2941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 7 7 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 10 10 15 15 9 9 15 15 9 9 10 10 1 1 8 8 6 6 20 20 11 11 17 17 11 11 11 14 14 14 7 7 21 21 8 8 23 23 10 10 24 24 15 15 25 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 7 7 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 6 13 8 16 1 13 1 13 5 8 5 8 12 20 12 20 14 21 14 21 5 6 5 6 1 16 1 16 18 23 18 23 19 24 19 24 14 17 14 17 13 22 13 22 2 3 4 2 3 4 12 22 12 22 19 25 19 25 18 26 18 26 16 26 16 0.0446 -179.9623 -0.0175 -180.0193 0.0025 180.0096 179.9904 -0.0025 -180.0925 -0.0858 -0.0805 -180.0739 0.0076 -179.9814 -180.0035 0.0074 -179.997 0.0006 -0.0036 -180.006 -179.8776 0.1157 0.0907 -179.916 -0.0595 179.9424 179.9725 -0.0257 -179.9589 0.0217 0.0116 -180.0078 -179.9807 0.0157 0.0176 -179.986 -0.0066 179.9751 -180.0182 -0.0364 0.0004 180.0066 180.019 0.0252 179.923 -59.6414 59.4728 -0.0954 120.3403 -120.5456 0.0046 179.9984 -179.993 0.0008 0.0105 -179.9912 -179.9691 0.0292 0.0052 179.9981 -179.9912 0.0017 -0.019 179.9881 179.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.20940959999984 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.715631 0.000000 6.746433 2.168840 0.000000 6.721539 2.174608 2.174537 0.000000 4.417759 6.348523 5.219759 5.143302 0.000000 2.805691 4.825800 4.322142 4.305732 2.338435 0.000000 1.772104 5.011513 5.004236 4.987076 3.612551 1.397257 0.000000 2.805710 7.410885 6.665540 6.711306 2.338319 2.592636 3.026986 0.000000 3.197210 6.132484 5.294755 5.279684 1.228244 1.481865 2.525475 1.481832 0.000000 1.772021 7.684141 7.256897 7.300469 3.612360 3.026876 2.780966 1.397223 2.525348 0.000000 4.094317 3.679107 2.999174 2.983395 2.741953 1.406279 2.423909 3.841955 2.472686 4.425673 0.000000 4.578994 2.392412 2.391838 2.377822 4.134592 2.433755 2.809838 5.019873 3.766417 5.345204 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211 212 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13953 -24.30957 -24.30458 -24.30443 -18.75658 -10.15467 -9.99832 -9.97860 -9.97064 -9.95188 -9.94788 -9.94487 -9.94262 -9.94240 -9.93982 -9.93398 -9.93213 -9.92621 -9.92387 -7.74320 -5.76593 -5.76012 -5.75321 -1.22670 -1.13290 -1.12927 -0.98173 -0.84847 -0.82546 -0.78525 -0.73783 -0.73254 -0.71680 -0.68934 -0.64636 -0.62346 -0.59520 -0.58073 -0.56199 -0.55033 -0.53272 -0.53231 -0.51676 -0.48563 -0.46363 -0.45336 -0.44968 -0.42038 -0.41790 -0.41183 -0.40902 -0.40289 -0.40130 -0.39383 -0.37985 -0.37572 -0.36449 -0.36055 -0.35680 -0.35270 -0.35223 -0.34740 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5.009621 0.000000 5.735984 10.848511 9.830934 9.830766 4.828926 6.008647 6.466213 3.456663 4.660154 3.920351 7.145669 8.432950 7.880162 8.759454 2.169973 3.440819 9.641265 1.094460 2.184821 7.108290 8.405332 9.830620 2.530112 4.347427 0.000000 4.909564 11.193158 10.580136 10.580344 6.125352 6.370195 6.260775 3.942672 5.431711 3.434579 7.736933 8.791429 7.539000 8.707694 3.433320 2.167060 10.193546 2.187109 1.095152 8.047568 7.741106 9.679505 4.358558 2.496509 2.521572 0.000000 0.8650619 0.1752217 0.1499063 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7504 LenP2D= 24585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.48D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1308.99589629849 -1308.25155939600 0.744336902490 -1308.98895682311 -0.737397427113 -1309.33975495465 -0.350798131539 -1309.35700548159 -0.017250526940 -1309.36826415268 -0.011258671088 -1309.37021519272 -0.001951040045 -1309.37044929880 -0.000234106079 -1309.37052163807 -0.000072339267 -1309.37053120778 -0.000009569713 -1309.37053480217 -0.000003594391 -1309.37055584903 -0.000021046855 -1309.37055583242 0.000000016604 -1309.37055588807 -0.000000055650 -1309.37055615548 -0.000000267406 -1309.37055618715 -0.000000031670 -1309.37055618797 -0.000000000823 -1309.37055618805 -0.000000000077 -1309.37055618807 -0.000000000017 -1309.37055619 19 1.305360493310e+03 -6.032627673993e+03 1.943211397330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79991736e+00 1.45830701e+00 1.83056684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002118181 0.024022790 -0.001155352 0.026030603 0.034356134 0.001161380 -0.000751608 -0.026898198 0.037211329 0.004437730 -0.026257914 -0.038247724 0.013034863 -0.065445744 -0.007010884 -0.007468928 -0.009360656 0.000861407 0.009333538 0.007049988 0.000918568 0.015805183 -0.004033692 -0.000055362 -0.008736821 0.034067315 0.003589659 -0.014566594 -0.000625343 0.001848284 0.007881427 -0.005419345 0.000867155 0.001919872 -0.008021017 0.001088543 0.002859721 0.011924673 -0.000776743 -0.001809379 0.019185474 -0.000267084 -0.009541044 -0.008417484 0.001452939 -0.005542645 0.014367150 -0.000575892 -0.019565698 0.010966367 -0.000809548 -0.000504460 -0.017194634 0.000258599 -0.006520446 0.012614517 -0.000097318 -0.006681556 -0.005385822 -0.000837796 -0.002496296 0.004452433 0.000144383 0.004692960 0.001987130 0.000416880 0.008567969 -0.002195583 -0.001157505 0.001045270 0.005800302 0.000015893 -0.003879674 -0.004683422 0.000556550 -0.005425806 0.003144580 0.000599639 0.065445744 0.014161817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.38877114184 -1309.38879999223 -0.000028850385 -1309.38879840407 0.000001588157 -1309.38882778515 -0.000029381077 -1309.38882777421 0.000000010933 -1309.38882781214 -0.000000037926 -1309.38882806311 -0.000000250974 -1309.38882810509 -0.000000041972 -1309.38882810628 -0.000000001196 -1309.38882810644 -0.000000000155 -1309.38882810645 -0.000000000015 -1309.38882811 11 1.304090850823e+03 -5.987341180097e+03 1.921417074985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.143048 -24.311481 -24.303468 -24.303425 -18.761659 -10.157635 -10.006183 -9.986961 -9.979524 -9.960719 -9.955586 -9.952847 -9.949352 -9.948315 -9.946729 -9.941201 -9.940684 -9.932132 -9.931555 -7.744960 -5.767721 -5.762331 -5.755160 -1.190985 -1.117272 -1.109738 -0.958415 -0.839514 -0.818506 -0.777215 -0.732929 -0.731925 -0.715714 -0.686975 -0.644070 -0.620669 -0.590718 -0.577201 -0.562488 -0.541752 -0.522706 -0.517230 -0.512616 -0.481262 -0.458746 -0.451397 -0.447673 -0.421910 -0.417104 -0.407737 -0.404100 -0.394842 -0.392755 -0.388410 -0.380830 -0.371098 -0.362378 -0.356685 -0.355462 -0.354444 -0.346199 -0.345576 -0.342352 -0.332905 -0.317961 -0.309635 -0.269447 -0.265197 -0.253789 -0.221255 -0.221002 -0.123378 -0.092267 -0.071580 -0.063637 -0.027554 -0.016665 0.003562 0.027279 0.040896 0.042911 0.088922 0.090897 0.097485 0.109180 0.110735 0.121243 0.131131 0.138640 0.145945 0.151119 0.168430 0.177728 0.187735 0.192356 0.209853 0.224581 0.227610 0.231100 0.240093 0.248516 0.248984 0.254303 0.271429 0.273309 0.280647 0.283953 0.297957 0.305666 0.310662 0.318102 0.325508 0.332830 0.335981 0.343249 0.344038 0.354339 0.361760 0.371613 0.371903 0.374500 0.381011 0.381072 0.387408 0.403950 0.404788 0.416233 0.433936 0.435150 0.452526 0.466066 0.470959 0.475757 0.493928 0.504789 0.513197 0.517535 0.537952 0.554523 0.583242 0.591091 0.604902 0.606290 0.614530 0.645249 0.655953 0.664178 0.691755 0.732265 0.751109 0.753554 0.774398 0.791121 0.792297 0.813459 0.821165 0.847967 0.878927 0.894578 0.900957 0.907994 0.933553 0.948554 0.951669 0.954317 0.976098 0.979294 0.998303 1.041488 1.045433 1.066294 1.076568 1.082349 1.108624 1.121924 1.126864 1.147967 1.175955 1.183081 1.215436 1.234443 1.277338 1.365910 1.422695 1.455238 1.686744 1.762215 1.855854 2.190682 5.076668 5.119980 5.276397 7.529360 22.204978 22.373292 22.417386 22.492487 22.538833 22.542980 22.552794 22.604695 22.650328 22.668438 22.691704 22.697927 22.753911 22.761480 41.546669 52.894544 52.931200 53.060163 191.810304 121.095639 37.166639 37.166891 37.167076 29.117198 15.964736 15.954440 15.953693 15.953720 15.952905 15.952423 15.954396 15.954206 15.952705 15.952810 15.954347 15.955980 15.955027 15.954453 18.391684 17.451300 17.460366 17.471248 3.297297 3.868861 3.882064 2.573835 1.628467 1.552022 1.782171 1.831958 1.730091 1.642602 1.938893 2.246372 1.708018 1.876981 1.653061 1.626217 1.828588 2.088554 2.713525 1.851052 1.655656 1.577564 1.431587 1.425494 1.373363 1.480571 1.437668 1.120363 2.034923 3.058426 2.733062 1.993091 1.901344 3.189589 2.304579 2.483111 1.842252 1.554450 3.423077 1.611764 1.962134 1.780828 1.423359 1.272468 1.247339 1.426218 2.381824 1.744815 1.734480 1.693262 1.509753 1.494429 1.997137 1.858635 2.610284 3.194333 4.159084 2.302945 2.288742 1.434886 1.360866 2.231034 1.267415 1.322482 1.437070 1.478392 1.437259 1.737619 1.259875 1.477853 1.322429 1.671946 1.275450 1.597549 1.655784 1.335104 1.316485 1.932423 1.336143 1.451331 1.996066 1.371605 1.782419 1.451604 1.732985 1.906855 1.356654 1.830674 1.426723 1.508083 1.917588 1.505142 1.866499 1.824716 1.917637 2.071858 1.503926 2.265084 1.913150 1.609299 2.149245 2.007529 1.518678 2.122203 1.548764 2.433508 2.171663 1.553669 2.506961 2.247614 2.658973 1.816093 1.611045 2.435047 2.435119 2.200051 3.146157 3.210576 2.710537 2.378130 2.786868 2.266630 2.647793 2.276006 2.457228 2.515541 2.680481 3.148021 2.975861 2.579937 2.906622 2.444980 2.379611 2.768680 3.300085 2.761580 2.956385 2.973525 2.923718 2.902309 3.470789 2.985644 2.965510 2.889631 3.017724 3.016804 3.069651 3.045178 3.060420 3.428279 2.970391 3.117548 3.003851 3.147411 3.064636 3.173772 2.903498 2.914912 2.779133 2.932081 3.002379 2.928114 5.191805 6.305021 6.353986 6.463917 13.838324 13.880317 13.876738 29.860091 57.409223 57.399211 57.401749 57.412939 57.405264 57.407251 57.403116 57.404911 57.397489 57.402219 57.395884 57.393138 57.380466 57.387546 105.843204 135.443280 135.437451 135.431994 495.432047 1.304090850823D+03 PT1476.800S Tue Jun 6 18:00:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S F F F O C C C C C C C C C C C C C C H H H H H H H 0.281698 -0.149976 -0.144249 -0.143216 -0.211904 0.425115 -0.366784 0.394955 0.055533 -0.351110 -0.434160 0.285619 -0.269003 -0.399635 -0.341242 -0.291237 0.246974 -0.238838 -0.223488 0.308328 0.257438 0.277841 0.288698 0.250494 0.246345 0.245803 0.00000 -10.15764 -10.00618 -9.98696 -9.97952 -9.96072 -9.95559 -9.95285 -9.94935 -9.94832 -9.94673 -9.94120 -9.94068 -9.93213 -9.93155 -7.74496 -5.76772 -5.76233 -5.75516 -1.19099 -1.11727 -1.10974 -0.95841 -0.83951 -0.81851 -0.77721 -0.73293 -0.73192 -0.71571 -0.68697 -0.64407 -0.62067 -0.59072 -0.57720 -0.56249 -0.54175 -0.52271 -0.51723 -0.51262 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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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22730 0.97864 1.00573 1.08959 0.86955 1.78956 1.79684 1.80898 0.21156 0.21074 0.20903 0.59441 0.68508 0.83650 0.29792 0.54208 0.87257 1.13102 0.86124 1.03061 0.90986 1.23617 1.26897 1.40649 0.39601 0.42179 0.50304 1.13104 0.86124 1.03101 0.91513 1.40651 1.29411 1.20518 0.49611 0.43302 0.38761 1.13104 0.86124 1.03100 0.91513 1.40862 1.29378 1.20343 0.49723 0.43279 0.38663 1.13254 0.85915 0.97458 0.87180 1.33035 1.05455 0.97898 0.45702 0.22272 0.35995 1.17431 0.81376 0.74892 0.46170 0.91895 0.89772 0.80009 -0.13553 -0.31469 0.22253 1.17442 0.81375 0.74048 0.74311 0.86434 0.92692 0.78287 0.05396 -0.03617 0.26625 1.17432 0.81379 0.74946 0.46246 0.91498 0.90019 0.80157 -0.07877 -0.34903 0.22308 1.17454 0.81364 0.78170 0.39195 0.92892 0.86413 0.70175 0.00165 0.08902 0.18820 1.17441 0.81375 0.73941 0.73917 0.89661 0.88188 0.79616 0.04680 -0.05012 0.27061 1.17437 0.81386 0.75380 0.60408 0.90956 0.98055 0.71855 0.06932 0.21058 0.19013 1.17426 0.81404 0.75220 0.40766 0.87863 0.92528 0.83564 -0.10432 -0.22184 0.24137 1.17435 0.81405 0.75028 0.53950 0.90255 0.94623 0.77532 -0.02914 0.16469 0.22645 1.17440 0.81400 0.75544 0.57877 0.95068 0.92121 0.73419 0.13323 0.08970 0.22089 1.17440 0.81398 0.75707 0.55860 0.91922 0.95995 0.72410 0.01577 0.19746 0.21038 1.17436 0.81406 0.75068 0.54053 0.89680 0.94836 0.77601 -0.00920 0.16788 0.23041 1.17488 0.81366 0.81246 0.37275 0.86763 0.72323 0.69158 0.10898 0.10628 0.07928 1.17440 0.81413 0.75400 0.53943 0.93421 0.92307 0.75363 0.07040 0.03663 0.24183 1.17444 0.81412 0.76000 0.53432 0.94363 0.91648 0.73365 0.13752 -0.02925 0.23192 0.50323 0.18486 0.51239 0.23143 0.51026 0.21520 0.50789 0.20305 0.51313 0.23745 0.51437 0.24334 0.51436 0.24476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S F F F O C C C C C C C C C C C C C C H H H H H H H 0.232869 -0.165189 -0.160940 -0.160893 -0.241634 0.412238 -0.329928 0.387949 0.064502 -0.308675 -0.424805 0.297070 -0.264266 -0.372510 -0.330924 -0.289890 0.249280 -0.241725 -0.216817 0.311914 0.256182 0.274536 0.289067 0.249416 0.242290 0.240885 0.00000 -1.96510099e+00 1.61653547e+00 2.47546894e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9948 4.1088 0.0629 6.4679 -107.1994 -111.4326 -119.6787 6.5055 -0.2670 0.0127 5.5708 1.3377 -6.9085 6.5055 -0.2670 0.0127 -155.8537 -16.6432 -9.1704 10.8548 4.3576 -0.1687 23.7557 -18.4831 -2.6314 -0.0748 -6210.5743 -1380.4626 -201.3823 146.0239 24.8594 98.9071 -2.0262 40.5077 -2.5575 -1218.0760 -1217.3927 -288.3265 -1.0898 10.7022 23.0560 0 -1309.3888281 8.202E-9 4.223E-5 4.1417507,0.9945226,-5.1362733,4.8366451,-0.1985058,0.0094077 C01 [X(C14H7F3O1S1)] -1.965101 1.6165355 0.0247547 @ -0.000005334 -0.000054326 -0.000012088 -0.000008841 0.000008829 0.000003042 -0.000036638 -0.000006109 -0.000031671 -0.000029730 -0.000012877 0.000014539 0.000000299 0.000008769 0.000025311 0.000075268 -0.000012556 -0.000013124 -0.000062588 0.000097521 0.000018143 -0.000112752 -0.000045266 -0.000007045 0.000040502 -0.000128977 -0.000008609 0.000042895 0.000127555 0.000005960 -0.000046045 -0.000002135 -0.000011147 -0.000066894 0.000039159 0.000007253 -0.000019902 -0.000005055 -0.000004844 0.000041260 -0.000025489 -0.000000198 0.000102097 0.000035578 -0.000015489 -0.000005352 -0.000013828 -0.000002502 0.000177285 -0.000024356 0.000009480 -0.000060717 -0.000013439 0.000002652 -0.000001961 0.000004371 0.000004294 -0.000003435 -0.000008851 0.000009067 -0.000003814 0.000009532 0.000003816 -0.000004718 0.000006461 0.000004003 -0.000004525 -0.000005383 0.000005933 0.000004946 0.000017468 0.000000437 -0.000001819 -0.000007517 -0.000007295 -0.000009488 0.000010922 0.000000082 273.20940959999984 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074324 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.20940959999984 0 1 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6250.inp" -scrdir="/scratch/" chk=000074324-Freq.chk nprocshared=8 mem=31GB #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 000074324 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000049 0.005545 0.001770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.304869e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.4443840499 212 496 212 71 71 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.20940959999984 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.788959 0.000000 6.808578 2.269829 0.000000 6.809085 2.269870 2.261181 0.000000 4.571274 6.409332 5.163382 5.160324 0.000000 2.856958 4.888029 4.346362 4.345699 2.398132 0.000000 1.809571 5.052568 5.035858 5.036254 3.718120 1.422942 0.000000 2.865031 7.474946 6.707104 6.706663 2.400979 2.589920 3.062174 0.000000 3.296777 6.194305 5.293829 5.292401 1.274530 1.497122 2.589015 1.491436 0.000000 1.819559 7.777853 7.340636 7.340708 3.717288 3.056828 2.833113 1.421714 2.581703 0.000000 4.148385 3.724124 3.010535 3.009205 2.772862 1.420228 2.440377 3.856831 2.485843 4.472320 0.000000 4.625641 2.429280 2.433069 2.433045 4.176420 2.459022 2.819425 5.045847 3.794815 5.400697 1.403689 0.000000 2.741422 4.177891 4.707660 4.708879 4.866119 2.468796 1.419739 4.481306 3.874550 4.159463 2.817436 2.438426 0.000000 4.067782 2.775839 3.538342 3.539710 5.052268 2.850365 2.447278 5.302895 4.345057 5.276995 2.446513 1.418862 1.402110 0.000000 4.160712 8.681074 7.698277 7.697810 2.790212 3.866390 4.484187 1.426096 2.490234 2.441458 4.975701 6.270172 5.901684 6.665689 0.000000 2.743898 9.162900 8.743955 8.744190 4.870523 4.474296 4.153373 2.470014 3.868362 1.417807 5.888328 6.804709 5.387339 6.595861 2.820066 0.000000 6.127542 1.414179 1.421096 1.420990 5.067533 3.823353 4.321304 6.354867 4.986281 6.843958 2.505544 1.502012 3.819751 2.539003 7.472451 8.257179 0.000000 4.641951 9.931287 9.034228 9.034069 4.192111 5.053777 5.411768 2.466653 3.797679 2.825890 6.268754 7.504110 6.818978 7.745262 1.401991 2.449955 8.774268 0.000000 4.073745 10.144690 9.499089 9.499188 5.056683 5.297414 5.274231 2.847533 4.336699 2.444064 6.652434 7.732578 6.598522 7.712651 2.439092 1.406644 9.119278 1.419688 0.000000 5.005756 4.126782 2.907587 2.904663 2.362929 2.150429 3.417469 4.105135 2.616762 5.003416 1.095350 2.190861 3.912333 3.452777 4.975935 6.383790 2.741857 6.349665 6.952426 0.000000 2.832748 4.810507 5.616267 5.617914 5.845466 3.458233 2.182794 5.135986 4.766645 4.530351 3.912242 3.431785 1.094806 2.165733 6.558482 5.576480 4.702182 7.318683 6.894110 5.007091 0.000000 4.909167 2.405784 3.789519 3.791543 6.116653 3.943849 3.439885 6.376311 5.438203 6.267207 3.436588 2.183584 2.169012 1.093490 7.749985 7.540410 2.757351 8.805353 8.710931 4.360698 2.496489 0.000000 5.016880 8.695191 7.501730 7.500850 2.385758 4.117662 5.017119 2.153666 2.623743 3.417189 4.979251 6.354506 6.397697 6.967748 1.094699 3.914226 7.398031 2.186706 3.445475 4.738499 7.174380 8.061138 0.000000 2.831229 9.569755 9.349773 9.350224 5.848051 5.125895 4.519544 3.459626 4.759753 2.182606 6.542837 7.300872 5.572478 6.886894 3.915511 1.095444 8.789687 3.443921 2.174071 7.158928 5.545506 7.739236 5.009621 0.000000 5.735983 10.848510 9.830934 9.830766 4.828926 6.008647 6.466213 3.456663 4.660154 3.920350 7.145669 8.432950 7.880162 8.759454 2.169973 3.440819 9.641265 1.094460 2.184820 7.108289 8.405332 9.830620 2.530111 4.347427 0.000000 4.909564 11.193157 10.580137 10.580344 6.125353 6.370195 6.260776 3.942672 5.431711 3.434579 7.736933 8.791429 7.538999 8.707695 3.433320 2.167060 10.193546 2.187110 1.095152 8.047568 7.741107 9.679505 4.358558 2.496509 2.521572 0.000000 C14H7F3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.20940959999984 AuxInfo=1/0/N:18,19,15,16,14,13,11,12,8,6,10,7,9,17,2,3,4,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26SFFFO1C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;;s1s6;;s5s6s8;s1s8;s6;s11;s7;s12s13;s8;s10;s2s3s4s12;s15;s16s18;s11;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8650618 0.1752217 0.1499063 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= 8778 NPrTT= 45569 LenC2= 7504 LenP2D= 24585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.48D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1309.00973390648 -1308.17575732103 0.833976585445 -1308.96549642049 -0.789739099457 -1309.18386393747 -0.218367516979 -1309.34734370993 -0.163479772455 -1309.38304131044 -0.035697600511 -1309.38757806061 -0.004536750178 -1309.38855767827 -0.000979617658 -1309.38877475599 -0.000217077717 -1309.38879093544 -0.000016179450 -1309.38880509846 -0.000014163021 -1309.38880334789 0.000001750574 -1309.38880555396 -0.000002206070 -1309.38880548144 0.000000072518 -1309.38880558098 -0.000000099547 -1309.38880558758 -0.000000006597 -1309.38880558774 -0.000000000156 -1309.38880558778 -0.000000000040 -1309.38880558777 0.000000000006 -1309.38880559 19 1.304090930390e+03 -5.987341156522e+03 1.921417036494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882769. IVT= 156746 IEndB= 156746 NGot= 4160749568 MDV= 3905698492 LenX= 3905698492 LenY= 3905653107 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734064. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 6.91D+02 1.73D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 1.89D+02 1.81D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 1.78D+00 1.60D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 2.11D-03 4.93D-03. 76 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 9.42D-07 7.80D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 6.74D-11 8.81D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 8.47D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.697 11.460 182.665 -0.030 -0.001 69.854 516.932 -9.419 477.375 -0.077 0.050 110.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.700S Tue Jun 6 18:03:01 2017 -88.14305 -24.31148 -24.30347 -24.30343 -18.76166 -10.15764 -10.00618 -9.98696 -9.97952 -9.96072 -9.95559 -9.95285 -9.94935 -9.94831 -9.94673 -9.94120 -9.94068 -9.93213 -9.93155 -7.74496 -5.76772 -5.76233 -5.75516 -1.19099 -1.11727 -1.10974 -0.95841 -0.83951 -0.81850 -0.77721 -0.73293 -0.73192 -0.71571 -0.68697 -0.64407 -0.62067 -0.59072 -0.57720 -0.56249 -0.54175 -0.52271 -0.51723 -0.51262 -0.48126 -0.45875 -0.45140 -0.44767 -0.42191 -0.41710 -0.40774 -0.40410 -0.39484 -0.39276 -0.38841 -0.38083 -0.37110 -0.36238 -0.35669 -0.35546 -0.35444 -0.34620 -0.34558 -0.34235 -0.33290 -0.31796 -0.30963 -0.26945 -0.26520 -0.25379 -0.22126 -0.22100 -0.12338 -0.09227 -0.07158 -0.06363 -0.02755 -0.01667 0.00356 0.02728 0.04089 0.04291 0.08892 0.09090 0.09749 0.10918 0.11074 0.12124 0.13113 0.13864 0.14594 0.15112 0.16843 0.17774 0.18774 0.19236 0.20985 0.22458 0.22762 0.23108 0.24009 0.24852 0.24899 0.25431 0.27143 0.27331 0.28066 0.28394 0.29797 0.30567 0.31067 0.31810 0.32551 0.33283 0.33599 0.34326 0.34404 0.35434 0.36176 0.37162 0.37190 0.37450 0.38103 0.38106 0.38742 0.40396 0.40478 0.41624 0.43395 0.43515 0.45253 0.46607 0.47096 0.47576 0.49391 0.50479 0.51320 0.51754 0.53796 0.55452 0.58324 0.59109 0.60490 0.60629 0.61453 0.64525 0.65595 0.66419 0.69176 0.73227 0.75111 0.75355 0.77440 0.79111 0.79230 0.81346 0.82117 0.84796 0.87892 0.89458 0.90096 0.90799 0.93356 0.94854 0.95167 0.95433 0.97610 0.97928 0.99829 1.04151 1.04542 1.06630 1.07658 1.08235 1.10862 1.12193 1.12686 1.14797 1.17595 1.18308 1.21544 1.23445 1.27734 1.36591 1.42269 1.45524 1.68674 1.76222 1.85585 2.19068 5.07666 5.11998 5.27639 7.52936 22.20498 22.37329 22.41739 22.49249 22.53883 22.54298 22.55280 22.60470 22.65033 22.66844 22.69171 22.69793 22.75391 22.76148 41.54667 52.89454 52.93120 53.06016 191.81030 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S F F F O C C C C C C C C C C C C C C H H H H H H H 0.232854 -0.165201 -0.160942 -0.160897 -0.241633 0.412092 -0.329865 0.387956 0.064543 -0.308632 -0.424767 0.297037 -0.264284 -0.372391 -0.330970 -0.289901 0.249287 -0.241738 -0.216825 0.311903 0.256185 0.274527 0.289074 0.249414 0.242286 0.240888 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 S F F F O C C C C C C C C C C C C C C 0.232854 -0.165201 -0.160942 -0.160897 -0.241633 0.412092 -0.329865 0.387956 0.064543 -0.308632 -0.112865 0.297037 -0.008099 -0.097864 -0.041896 -0.040487 0.249287 0.000548 0.024064 0.00000 -2.02178134e+00 1.54514512e+00 1.41263685e-03 2.82696570e+02 1.14602858e+01 1.82665223e+02 -3.03680501e-02 -1.13351019e-03 6.98535864e+01 -15.7073 -0.8864 -0.0023 -0.0021 0.0005 0.5992 5.8392 33.4154 75.2231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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