Gaussian 09 GINC-KIMIK2105 CBGUSER 000033000 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24632.inp" -scrdir="/scratch/" chk=000033000.chk nprocshared=8 mem=21GB #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 000033000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 3 4 10 11 6 12 13 5 14 15 17 18 19 7 16 8 20 9 21 22 23 1.2265 1.5325 1.5321 1.0979 1.0974 1.5012 1.0968 1.0966 1.5209 1.0961 1.0965 1.0944 1.0945 1.0945 1.3412 1.0872 1.495 1.0874 1.5121 1.095 1.0947 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 2 2 2 6 6 12 2 2 2 5 5 14 4 4 4 17 17 18 3 3 7 6 6 8 7 7 7 9 9 21 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 17 18 19 18 19 19 7 16 16 8 20 20 9 21 22 21 22 22 8 23 23 115.3168 109.2193 108.0277 108.9221 108.7185 106.2558 113.0149 109.1625 108.6789 110.9092 108.1626 106.6884 113.499 109.8498 109.2215 108.3915 108.7939 106.867 110.3525 110.8674 110.8869 108.1808 108.1566 108.2992 123.7828 116.7804 119.4358 123.7208 119.2816 116.9953 111.2733 111.9697 109.6605 107.6848 107.9071 108.2049 125.2364 120.1192 114.6442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 12 12 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 6 6 6 20 20 20 7 7 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 7 16 7 16 7 16 17 18 19 17 18 19 17 18 19 8 20 8 20 9 21 22 9 21 22 1 23 1 23 1 23 -62.2002 61.725 177.7264 60.8124 -175.2624 -59.2609 175.9764 -60.0984 55.9031 -177.3935 61.0907 -55.8173 59.4362 -62.0796 -178.9876 -55.9426 -177.4584 65.6337 124.3866 -55.9771 1.4259 -178.9377 -115.2449 64.3915 179.9437 -60.2173 60.1223 -57.7289 62.1101 -177.5503 58.1289 177.9679 -61.6925 -179.9391 0.6312 0.4336 -178.996 119.4945 -1.0752 -121.1985 -61.0638 178.3665 58.2432 -0.3553 179.4953 122.7055 -57.4439 -120.7025 59.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 138 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= 3403 NPrTT= 16884 LenC2= 3241 LenP2D= 11331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00160 0.00240 0.00351 0.00496 0.00615 0.01645 0.01874 0.02927 0.03470 0.03554 0.04061 0.04091 0.04759 0.04839 0.05095 0.05443 0.05548 0.05587 0.06026 0.08408 0.08867 0.09472 0.10345 0.12237 0.12332 0.12923 0.13972 0.15902 0.15957 0.16001 0.16019 0.16084 0.16302 0.20109 0.21710 0.21927 0.21986 0.22026 0.22061 0.22788 0.28924 0.29795 0.30882 0.31236 0.32445 0.33201 0.33478 0.33932 0.33975 0.34043 0.34073 0.34107 0.34173 0.34235 0.34292 0.34298 0.34505 0.35010 0.35155 0.36360 0.58889 0.88532 RFO step: Lambda=-3.48756580D-09. 1 2 0.00084983 0.00000039 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.36733 2.93873 2.92055 2.09826 2.09612 2.86205 2.09358 2.09847 2.91733 2.09261 2.09597 2.08907 2.09157 2.09153 2.56547 2.08527 2.85572 2.07654 2.88044 2.09752 2.10865 2.12164 1.98231 1.90801 1.89953 1.90835 1.90587 1.85548 1.97545 1.91114 1.89152 1.91433 1.90343 1.86457 1.96632 1.90913 1.90256 1.91779 1.91370 1.85070 1.94441 1.93745 1.93955 1.88088 1.88124 1.87748 2.18664 2.01852 2.07798 2.17215 2.08731 2.02369 2.01198 1.94856 1.94150 1.88429 1.83833 1.82684 2.18983 2.10478 1.98839 -1.16218 0.97949 3.00736 0.97423 3.11590 -1.13942 2.99401 -1.14751 0.88036 -3.13928 1.00555 -1.01081 1.00769 -1.13067 3.13615 -1.01580 3.12902 1.11266 2.11858 -1.01246 -0.02132 3.13083 -2.05770 1.09445 3.13711 -1.04980 1.03896 -1.01258 1.08369 -3.11074 1.01496 3.11123 -1.08320 3.13034 -0.02041 -0.02214 3.11030 2.39548 0.23716 -1.79655 -0.73726 -2.89558 1.35390 0.06341 -3.09834 2.25525 -0.90649 -2.08360 1.03784 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00005 -0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00005 0.00005 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00014 -0.00016 -0.00016 -0.00021 -0.00023 -0.00023 -0.00017 -0.00018 -0.00018 -0.00040 -0.00044 -0.00042 -0.00035 -0.00039 -0.00037 -0.00034 -0.00038 -0.00036 0.00107 0.00092 0.00105 0.00090 0.00111 0.00096 0.00012 0.00010 0.00012 0.00013 0.00011 0.00013 0.00016 0.00015 0.00016 -0.00006 -0.00013 0.00010 0.00003 -0.00041 -0.00042 -0.00039 -0.00034 -0.00035 -0.00032 0.00004 0.00003 0.00006 0.00006 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00007 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00005 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00010 -0.00001 0.00001 0.00000 -0.00020 -0.00016 -0.00018 -0.00020 -0.00016 -0.00019 -0.00023 -0.00019 -0.00021 -0.00036 -0.00030 -0.00035 -0.00034 -0.00028 -0.00033 -0.00033 -0.00027 -0.00032 0.00022 0.00026 0.00019 0.00023 0.00020 0.00024 -0.00019 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00023 -0.00021 -0.00022 -0.00007 -0.00003 -0.00011 -0.00008 0.00005 0.00008 0.00001 0.00002 0.00005 -0.00002 0.00010 0.00009 0.00004 0.00003 0.00018 0.00017 -0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00008 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00006 0.00002 0.00001 -0.00003 -0.00034 -0.00032 -0.00034 -0.00041 -0.00039 -0.00041 -0.00040 -0.00037 -0.00040 -0.00076 -0.00074 -0.00077 -0.00069 -0.00067 -0.00070 -0.00066 -0.00065 -0.00068 0.00128 0.00117 0.00124 0.00113 0.00131 0.00120 -0.00007 -0.00006 -0.00006 -0.00008 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00012 -0.00016 -0.00001 -0.00005 -0.00036 -0.00034 -0.00038 -0.00033 -0.00030 -0.00035 0.00014 0.00012 0.00011 0.00009 0.00017 0.00016 2.36731 2.93868 2.92055 2.09826 2.09612 2.86208 2.09358 2.09847 2.91732 2.09261 2.09597 2.08907 2.09157 2.09153 2.56547 2.08528 2.85574 2.07653 2.88047 2.09750 2.10864 2.12166 1.98228 1.90799 1.89961 1.90833 1.90589 1.85546 1.97543 1.91117 1.89156 1.91433 1.90341 1.86451 1.96634 1.90912 1.90256 1.91776 1.91368 1.85073 1.94440 1.93745 1.93956 1.88089 1.88123 1.87749 2.18670 2.01846 2.07798 2.17210 2.08733 2.02372 2.01199 1.94853 1.94147 1.88429 1.83833 1.82690 2.18985 2.10479 1.98837 -1.16252 0.97917 3.00702 0.97382 3.11551 -1.13983 2.99361 -1.14788 0.87996 -3.14003 1.00481 -1.01159 1.00701 -1.13134 3.13545 -1.01647 3.12838 1.11198 2.11986 -1.01128 -0.02007 3.13197 -2.05639 1.09565 3.13704 -1.04986 1.03890 -1.01267 1.08362 -3.11081 1.01489 3.11117 -1.08325 3.13021 -0.02057 -0.02215 3.11025 2.39512 0.23683 -1.79693 -0.73759 -2.89588 1.35355 0.06355 -3.09821 2.25536 -0.90640 -2.08343 1.03800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003051 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 3 4 10 11 6 12 13 5 14 15 17 18 19 7 16 8 20 9 21 22 23 1.2527 1.5551 1.5455 1.1104 1.1092 1.5145 1.1079 1.1105 1.5438 1.1074 1.1091 1.1055 1.1068 1.1068 1.3576 1.1035 1.5112 1.0989 1.5243 1.11 1.1159 1.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 10 2 2 2 6 6 12 2 2 2 5 5 14 4 4 4 17 17 18 3 3 7 6 6 8 7 7 7 9 9 21 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 17 18 19 18 19 19 7 16 16 8 20 20 9 21 22 21 22 22 8 23 23 113.578 109.3209 108.8352 109.3406 109.1985 106.311 113.1847 109.5001 108.3761 109.6829 109.0583 106.8319 112.6618 109.3851 109.0089 109.881 109.647 106.0371 111.4063 111.008 111.1283 107.7664 107.7871 107.5719 125.285 115.6529 119.0594 124.4549 119.5943 115.9489 115.2782 111.6443 111.2397 107.9617 105.3284 104.6703 125.4682 120.5952 113.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 12 12 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 6 6 6 20 20 20 7 7 21 21 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 7 16 7 16 7 16 17 18 19 17 18 19 17 18 19 8 20 8 20 9 21 22 9 21 22 1 23 1 23 1 -66.5878 56.1207 172.3092 55.8193 178.5278 -65.2837 171.5439 -65.7476 50.4409 -179.8673 57.6138 -57.9154 57.7366 -64.7824 179.6884 -58.2012 179.2799 63.7507 121.3857 -58.0096 -1.2213 179.3835 -117.8974 62.7074 179.7434 -60.1489 59.5279 -58.0167 62.0911 -178.2322 58.1529 178.2606 -62.0626 179.355 -1.1694 -1.2686 178.207 137.251 13.5885 -102.9345 -42.2419 -165.9044 77.5725 3.633 -177.5217 129.2165 -51.9381 -119.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.318711 0.000000 4.782434 1.532512 0.000000 4.672879 1.532095 2.589206 0.000000 5.859135 2.553159 3.940877 1.520887 0.000000 3.778442 2.530079 1.501239 3.121024 4.535047 0.000000 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13253 0.85917 0.98114 0.84816 1.17867 1.19931 0.99754 0.35535 0.32244 0.29551 1.17429 0.81424 0.72763 0.59935 0.88269 0.87007 0.91423 0.13189 0.06715 0.17731 1.17424 0.81419 0.72720 0.64073 0.87285 0.90862 0.90834 0.08720 0.17040 0.17338 1.17425 0.81429 0.72688 0.58717 0.89428 0.86191 0.92089 0.10913 0.06433 0.19938 1.17422 0.81435 0.72668 0.67127 0.89227 0.91296 0.91784 0.16204 0.20240 0.21635 1.17446 0.81408 0.75967 0.45893 0.90845 0.76460 0.91720 0.02911 0.22921 0.12460 1.17441 0.81415 0.75569 0.45556 0.89420 0.78576 0.92525 0.01074 0.22404 0.11942 1.17420 0.81415 0.73303 0.64335 0.91397 0.88584 0.92113 0.15174 0.10998 0.19601 1.17466 0.81402 0.80228 0.44372 0.86267 0.88358 0.73408 0.12994 0.08641 0.12362 0.51888 0.29222 0.51909 0.28137 0.51738 0.27416 0.51640 0.27613 0.51823 0.25951 0.51853 0.28502 0.52256 0.24863 0.51549 0.26395 0.51570 0.27732 0.51572 0.27765 0.51939 0.23252 0.51064 0.24677 0.50875 0.25444 0.51985 0.30710 -0.7376 -2.2542 1.4009 2.7546 -49.8066 -61.7742 -53.9310 3.3067 -4.1080 1.9311 5.3640 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6.772220 1.109220 2.182322 2.178613 2.798098 3.497044 4.580010 5.942446 6.846203 1.776247 0.000000 4.948155 2.189968 1.107874 2.813400 4.254714 2.156731 2.672774 4.183074 5.055938 3.103379 2.550357 0.000000 6.029232 2.177223 1.110460 3.527456 4.742769 2.150645 3.240505 4.553126 5.790784 2.539603 2.434338 1.781286 0.000000 4.393380 2.179647 2.820335 1.107360 2.184542 2.821742 3.296986 4.224949 4.607743 2.541288 3.092752 3.121888 3.851157 0.000000 5.106807 2.176090 2.817458 1.109138 2.182856 3.532340 3.958834 5.216185 5.576664 3.093200 2.526868 2.582131 3.781732 1.770606 0.000000 4.652710 2.882658 2.226773 3.590266 4.780683 1.103480 2.125086 2.763013 4.063174 2.653785 3.852595 3.122154 2.584368 3.156395 4.214201 0.000000 6.441529 3.534739 4.789805 2.202531 1.105489 5.245768 5.791554 6.717197 6.888925 3.815231 3.812901 4.940096 5.666791 2.531517 2.529646 5.499399 0.000000 6.875610 2.840081 4.292119 2.198500 1.106809 4.730027 5.612101 6.508361 7.009572 2.612262 3.165931 4.818727 4.959897 2.552243 3.109425 4.674208 1.787132 0.000000 7.355697 2.837055 4.289472 2.200008 1.106790 5.188470 6.027554 7.196470 7.686407 3.155834 2.610390 4.484205 4.904787 3.111048 2.551217 5.450255 1.787352 1.785966 0.000000 2.741283 3.940367 2.789385 3.980433 5.501262 2.126971 1.098859 2.223598 2.800796 4.561504 4.719242 2.447445 3.527656 3.552805 3.766699 3.101787 5.872295 5.977959 6.107949 0.000000 3.200632 4.989996 4.213045 5.119587 6.327566 2.702067 2.180144 1.109959 2.144496 4.907381 6.044824 4.686943 4.744797 4.261537 5.538007 2.468512 6.709178 6.274918 7.209969 3.128076 0.000000 3.123987 5.706074 4.528737 5.958572 7.361792 3.171299 2.179574 1.115850 2.113702 5.865629 6.637478 4.698769 4.917298 5.249548 6.107364 3.368780 7.762803 7.501746 8.129568 2.712507 1.761950 0.000000 2.064360 6.809018 6.028119 6.502520 7.686282 4.653536 3.551418 2.229798 1.122726 6.957848 7.850229 6.130398 6.733139 5.529053 6.626845 4.791542 7.753430 7.818874 8.636423 3.880520 2.494621 2.502547 0.000000 2.3990007 0.6401304 0.5407663 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= 117 117 117 117 117 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 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= 3403 NPrTT= 16884 LenC2= 3218 LenP2D= 11204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.638156511248 -387.729287735226 -0.091131223979 -387.824985192901 -0.095697457675 -387.262921851591 0.562063341311 -387.843604823176 -0.580682971586 -387.902111882667 -0.058507059491 -387.902607878827 -0.000495996160 -387.902653713939 -0.000045835112 -387.902655643892 -0.000001929953 -387.902737181879 -0.000081537988 -387.902737095890 0.000000085989 -387.902737273667 -0.000000177776 -387.902737289120 -0.000000015453 -387.902737293345 -0.000000004225 -387.902737293986 -0.000000000641 -387.902737293997 -0.000000000011 -387.902737293984 0.000000000012 -387.902737294 17 3.863609398307e+02 -1.755399401484e+03 5.548361241062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25697179. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90189083e-01 -8.86866319e-01 5.51169333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018790800 0.026350595 -0.022508998 0.005570355 0.001123286 0.001360224 -0.001164162 0.000430771 0.002252356 -0.005098971 -0.001950121 -0.000882848 0.002548125 0.000752933 0.000278845 0.007501071 -0.002681852 -0.005984203 -0.004605334 -0.004078947 0.001444113 0.006014344 0.005508003 -0.008142423 -0.016807902 -0.017257910 0.016173863 0.001828982 -0.001645479 0.007874623 0.007375403 -0.002184261 -0.002973695 -0.003424949 0.001236475 -0.006214158 0.003897197 -0.008632604 0.000376675 -0.007796220 0.000983796 0.001475189 -0.003807455 0.001167628 -0.007346682 0.001497782 -0.000301399 0.010001380 0.000592794 0.007298945 -0.000273301 0.002908347 -0.000557290 0.007323032 0.007342507 -0.001331209 -0.003002450 -0.000706627 0.002615588 -0.006888384 -0.000788881 -0.003289483 0.008097606 -0.010931572 -0.005373884 0.001033300 -0.010735633 0.001816416 0.006525936 0.026350595 0.007502300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.908597169757 -387.908618705667 -0.000021535910 -387.908618861162 -0.000000155495 -387.908618904055 -0.000000042893 -387.908618914276 -0.000000010221 -387.908618916930 -0.000000002653 -387.908618916978 -0.000000000048 -387.908618916990 -0.000000000012 -387.908618916989 0.000000000001 -387.908618917 9 3.858186954405e+02 -1.736900914774e+03 5.458775289487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25694450. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.770075 -9.993346 -9.919425 -9.902349 -9.901778 -9.895222 -9.889000 -9.882162 -9.875788 -0.961396 -0.738675 -0.712224 -0.673763 -0.628060 -0.567288 -0.526225 -0.503164 -0.491077 -0.431774 -0.414755 -0.400031 -0.398196 -0.374331 -0.371037 -0.359795 -0.352975 -0.326567 -0.317313 -0.312420 -0.294820 -0.288380 -0.276935 -0.272459 -0.219343 -0.205335 -0.076453 -0.020068 0.087075 0.093405 0.099628 0.108846 0.117982 0.126786 0.133632 0.135934 0.150286 0.159778 0.166845 0.175502 0.175566 0.184061 0.195076 0.202444 0.212483 0.220247 0.224177 0.235609 0.259829 0.266452 0.280654 0.285442 0.299069 0.305185 0.315887 0.322802 0.327216 0.340974 0.353220 0.372818 0.376407 0.388369 0.402432 0.415145 0.436320 0.460661 0.487150 0.498989 0.501620 0.517770 0.546898 0.585016 0.592747 0.620318 0.665229 0.700291 0.718624 0.790858 0.847270 0.857133 0.893100 0.898192 0.932680 0.984542 0.990152 1.024654 1.037665 1.056305 1.069077 1.094747 1.110736 1.126530 1.147661 1.206550 1.223972 1.286246 1.344150 1.371310 1.384369 1.600157 22.378352 22.446257 22.518914 22.598584 22.622494 22.662410 22.671864 22.726276 41.489017 29.117642 15.957246 15.955617 15.955907 15.957380 15.957775 15.958771 15.958917 15.957816 2.685655 1.448585 1.395197 1.447366 1.491764 1.457186 1.432213 1.314261 1.239929 1.175784 1.085778 1.178355 1.090570 1.264597 1.452998 1.224137 1.459494 1.476688 1.397148 1.210509 1.166143 1.325652 1.202599 1.076227 1.475808 1.957635 2.003478 1.379098 1.007159 1.094935 1.096504 1.101136 1.055247 1.112780 1.085326 1.030323 1.249678 1.180207 1.252079 1.131364 1.250895 0.955702 1.274475 1.046652 1.160329 1.274785 1.310237 1.365714 1.309100 1.172636 1.296537 1.349933 1.412431 1.278680 1.710432 1.391775 1.816084 1.607361 1.320913 1.589842 1.661286 1.438032 1.594727 2.130841 2.270592 2.218683 2.213924 2.650276 2.131173 1.705329 2.015760 2.654926 2.040789 2.370466 2.294236 2.490221 2.634925 2.700496 2.664667 3.020379 2.996150 2.785908 3.092294 2.975998 3.090454 2.915434 2.623102 2.557184 2.596923 2.560770 2.563044 2.649626 2.619638 2.734839 2.550665 2.714791 2.733634 2.794643 2.666761 4.939730 57.406496 57.399768 57.413214 57.404638 57.394192 57.386968 57.370371 57.395157 105.848425 3.858186954405D+02 PT805.500S Tue May 2 00:32:27 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 O C C C C C C C C H H H H H H H H H H H H H H -0.169819 -0.358849 -0.477159 -0.352511 -0.690373 -0.180304 -0.159217 -0.543395 -0.054969 0.188905 0.199539 0.208453 0.207466 0.222264 0.196446 0.228812 0.220569 0.206982 0.206625 0.248087 0.242585 0.236808 0.173053 0.00000 -9.89522 -9.88900 -9.88216 -9.87579 -0.96140 -0.73867 -0.71222 -0.67376 -0.62806 -0.56729 -0.52622 -0.50316 -0.49108 -0.43177 -0.41476 -0.40003 -0.39820 -0.37433 -0.37104 -0.35980 -0.35297 -0.32657 -0.31731 -0.31242 -0.29482 -0.28838 -0.27693 -0.27246 -0.21934 -0.20533 -0.07645 -0.02007 0.08707 0.09341 0.09963 0.10885 0.11798 0.12679 0.13363 0.13593 0.15029 0.15978 0.16685 0.17550 0.17557 0.18406 0.19508 0.20244 0.21248 0.22025 0.22418 0.23561 0.25983 0.26645 0.28065 0.28544 0.29907 0.30518 0.31589 0.32280 0.32722 0.34097 0.35322 0.37282 0.37641 0.38837 0.40243 0.41514 0.43632 0.46066 0.48715 0.49899 0.50162 0.51777 0.54690 0.58502 0.59275 0.62032 0.66523 0.70029 0.71862 0.79086 0.84727 0.85713 0.89310 0.89819 0.93268 0.98454 0.99015 1.02465 1.03767 1.05630 1.06908 1.09475 1.11074 1.12653 1.14766 1.20655 1.22397 1.28625 1.34415 1.37131 1.38437 1.60016 22.37835 22.44626 22.51891 22.59858 22.62249 22.66241 22.67186 22.72628 41.48902 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 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 -18.77008 -9.99335 -9.91942 -9.90235 -9.90178 -9.89522 -9.88900 -9.88216 -9.87579 -0.96140 -0.73867 -0.71222 -0.67376 -0.62806 -0.56729 -0.52622 -0.50316 -0.49108 -0.43177 -0.41476 -0.40003 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-0.65123 0.10024 0.42704 -0.13910 -0.67312 1.36946 0.15359 0.69445 -0.52074 -0.66890 0.12752 -0.65018 0.30549 -0.47674 -0.01641 -0.98220 -1.81586 0.65173 0.10504 -0.19011 0.27546 0.61348 -0.92385 -0.87675 -0.24292 0.22972 0.27948 -0.06969 0.03817 0.25110 -0.55402 0.14372 -1.20189 1.45184 -0.15527 2.44538 -0.73063 -0.29160 -0.84537 -0.53296 0.81955 0.03161 0.16320 0.06101 -0.20080 0.08576 -1.23545 -0.12633 -0.05381 -0.00744 0.02429 0.00456 0.00732 -0.01300 -0.01256 -0.09327 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13258 0.85913 0.98248 0.86109 1.20184 1.13060 1.02248 0.39822 0.32454 0.27864 1.17434 0.81426 0.72637 0.61593 0.87371 0.86314 0.90601 0.12948 0.07344 0.17659 1.17429 0.81421 0.72520 0.65862 0.86203 0.90349 0.90045 0.08839 0.17345 0.16721 1.17430 0.81431 0.72539 0.60281 0.88828 0.85473 0.90968 0.12084 0.06732 0.18592 1.17426 0.81437 0.72496 0.68570 0.88384 0.90659 0.90840 0.16702 0.20714 0.21462 1.17449 0.81410 0.75776 0.48081 0.89677 0.76676 0.90591 0.03286 0.22496 0.11921 1.17444 0.81417 0.75552 0.47254 0.88162 0.78816 0.91704 0.01896 0.21143 0.12284 1.17426 0.81418 0.73087 0.65817 0.89924 0.88216 0.91219 0.13540 0.12509 0.19104 1.17472 0.81403 0.80098 0.46135 0.85283 0.82486 0.77255 0.14289 0.09604 0.10129 0.51353 0.29964 0.51400 0.28845 0.51253 0.28290 0.51068 0.28456 0.51320 0.26910 0.51354 0.29386 0.51583 0.26710 0.51110 0.27101 0.51085 0.28334 0.51082 0.28344 0.51225 0.24116 0.50453 0.25604 0.49955 0.26648 0.51088 0.32241 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 O C C C C C C C C H H H H H H H H H H H H H H -0.191611 -0.353278 -0.467354 -0.343587 -0.686910 -0.173644 -0.156725 -0.522587 -0.041550 0.186838 0.197553 0.204574 0.204755 0.217704 0.192605 0.217075 0.217893 0.205808 0.205735 0.246599 0.239428 0.233966 0.166713 0.00000 -3.70839445e-02 -8.96033385e-01 7.54896345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0943 -2.2775 1.9188 2.9795 -52.0802 -61.4259 -55.0490 4.6349 -6.4095 2.3346 4.1048 -5.2409 1.1361 4.6349 -6.4095 2.3346 -41.9899 -4.7416 2.9267 8.0691 -18.0148 16.1507 -4.8077 -3.0241 5.8567 -8.4152 -2026.5148 -562.4249 -152.6018 16.2696 -76.2529 7.1795 7.2623 -8.8446 1.1093 -478.9033 -380.9448 -123.4841 26.2453 -19.6423 0.0393 0 -387.9086189 3.159E-9 7.35E-6 3.0518228,-3.8964709,0.8446481,3.4459564,-4.7653164,1.7357249 C01 [X(C8H14O1)] -0.0370839 -0.8960334 0.7548963 @ -0.000003321 -0.000006926 0.000008488 -0.000004316 -0.000006167 -0.000006246 0.000011829 0.000003646 0.000008977 -0.000005648 -0.000004474 -0.000002992 0.000001515 0.000002777 0.000002841 -0.000012178 0.000005429 -0.000001607 0.000010335 -0.000007137 -0.000012197 -0.000016523 -0.000020248 0.000029328 0.000004494 0.000022215 -0.000016004 0.000002237 0.000000653 0.000001572 0.000001249 -0.000001344 0.000000365 -0.000000767 0.000002085 -0.000002163 -0.000002453 -0.000002991 -0.000006267 -0.000001398 0.000000616 0.000002051 0.000004235 0.000002209 -0.000001355 0.000005623 0.000003463 0.000002797 0.000000038 0.000000661 -0.000002385 -0.000000761 -0.000001718 0.000002012 0.000000887 -0.000001502 -0.000000496 -0.000002240 0.000002199 0.000001176 0.000004297 0.000003401 -0.000005897 0.000005983 0.000003423 -0.000007241 -0.000003120 -0.000000271 0.000005242 112.08500000000001 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000033000 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-804.inp" -scrdir="/scratch/" chk=000033000-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 000033000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000046 0.000013 0.021802 0.006605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.325120e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.2960786563 118 272 118 35 35 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 0 112.08500000000001 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.829084 0.000000 5.137828 1.555109 0.000000 5.259686 1.545486 2.594146 0.000000 6.484192 2.571053 3.968911 1.543783 0.000000 4.111132 2.562557 1.514534 3.169857 4.576809 0.000000 2.918036 3.659980 2.551914 3.859964 5.333152 1.357589 0.000000 2.471581 4.942583 3.961576 5.017313 6.370973 2.539307 1.511180 0.000000 1.252740 5.835432 5.029150 5.523237 6.783992 3.742262 2.564027 1.524262 0.000000 6.263757 1.110351 2.189484 2.181296 2.797111 2.782295 4.030566 5.102611 6.093128 0.000000 6.772219 1.109220 2.182322 2.178613 2.798099 3.497043 4.580009 5.942445 6.846202 1.776247 0.000000 4.948155 2.189968 1.107874 2.813400 4.254713 2.156731 2.672774 4.183075 5.055938 3.103379 2.550356 0.000000 6.029232 2.177223 1.110461 3.527455 4.742769 2.150645 3.240505 4.553126 5.790784 2.539603 2.434337 1.781286 0.000000 4.393380 2.179647 2.820334 1.107360 2.184542 2.821742 3.296987 4.224948 4.607744 2.541288 3.092752 3.121888 3.851157 0.000000 5.106807 2.176090 2.817458 1.109138 2.182856 3.532340 3.958834 5.216185 5.576664 3.093200 2.526868 2.582131 3.781732 1.770607 0.000000 4.652710 2.882658 2.226773 3.590266 4.780683 1.103480 2.125086 2.763012 4.063174 2.653784 3.852594 3.122154 2.584368 3.156395 4.214201 0.000000 6.441528 3.534738 4.789804 2.202530 1.105488 5.245767 5.791554 6.717196 6.888925 3.815230 3.812901 4.940095 5.666790 2.531516 2.529646 5.499398 0.000000 6.875611 2.840081 4.292119 2.198501 1.106810 4.730028 5.612101 6.508362 7.009572 2.612263 3.165931 4.818728 4.959897 2.552243 3.109425 4.674208 1.787132 0.000000 7.355696 2.837055 4.289472 2.200008 1.106790 5.188470 6.027554 7.196470 7.686407 3.155834 2.610390 4.484205 4.904787 3.111048 2.551217 5.450254 1.787352 1.785966 0.000000 2.741283 3.940368 2.789385 3.980433 5.501263 2.126971 1.098859 2.223598 2.800796 4.561504 4.719242 2.447446 3.527656 3.552805 3.766700 3.101786 5.872295 5.977960 6.107949 0.000000 3.200632 4.989996 4.213044 5.119586 6.327566 2.702067 2.180144 1.109958 2.144497 4.907380 6.044824 4.686944 4.744797 4.261538 5.538008 2.468512 6.709177 6.274918 7.209969 3.128076 0.000000 3.123987 5.706074 4.528737 5.958571 7.361792 3.171299 2.179574 1.115850 2.113701 5.865629 6.637478 4.698770 4.917298 5.249548 6.107364 3.368780 7.762802 7.501746 8.129568 2.712507 1.761951 0.000000 2.064360 6.809018 6.028118 6.502520 7.686282 4.653537 3.551419 2.229799 1.122726 6.957848 7.850229 6.130398 6.733139 5.529053 6.626845 4.791542 7.753429 7.818874 8.636423 3.880520 2.494622 2.502547 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:5,4,2,3,6,7,8,9,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s6;s7;s1s8;s2;s2;s3;s3;s4;s4;s6;s5;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3990007 0.6401305 0.5407663 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= 3403 NPrTT= 16884 LenC2= 3218 LenP2D= 11204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.657424561552 -387.741244808242 -0.083820246690 -387.820269529342 -0.079024721100 -387.351454847923 0.468814681419 -387.865822154207 -0.514367306284 -387.906615063247 -0.040792909041 -387.908510371836 -0.001895308588 -387.908562799179 -0.000052427343 -387.908567236149 -0.000004436970 -387.908621949989 -0.000054713840 -387.908621253362 0.000000696627 -387.908622094543 -0.000000841181 -387.908622096638 -0.000000002095 -387.908622102280 -0.000000005642 -387.908622103610 -0.000000001331 -387.908622103619 -0.000000000008 -387.908622103619 -0.000000000001 -387.908622104 17 3.858186868701e+02 -1.736900905305e+03 5.458775176745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25694414. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25692202. 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= 7021 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= 4.03D-15 1.39D-09 XBig12= 1.24D+02 6.35D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 3.58D+01 1.89D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 7.00D-02 3.54D-02. 68 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.46D-05 3.53D-04. 30 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.08D-09 6.27D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 3.73D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.463 -5.887 82.224 -1.107 -5.132 75.006 162.078 -16.108 132.171 2.616 -22.911 135.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.100S Tue May 2 23:50:32 2017 -18.77007 -9.99334 -9.91943 -9.90235 -9.90178 -9.89522 -9.88900 -9.88216 -9.87579 -0.96139 -0.73868 -0.71222 -0.67376 -0.62806 -0.56729 -0.52622 -0.50316 -0.49108 -0.43177 -0.41475 -0.40003 -0.39820 -0.37433 -0.37104 -0.35980 -0.35297 -0.32657 -0.31731 -0.31242 -0.29482 -0.28838 -0.27694 -0.27246 -0.21934 -0.20533 -0.07645 -0.02007 0.08707 0.09340 0.09963 0.10885 0.11798 0.12678 0.13363 0.13593 0.15029 0.15978 0.16684 0.17550 0.17557 0.18406 0.19508 0.20244 0.21248 0.22025 0.22418 0.23561 0.25983 0.26645 0.28065 0.28544 0.29907 0.30518 0.31589 0.32280 0.32722 0.34097 0.35322 0.37282 0.37640 0.38837 0.40243 0.41514 0.43632 0.46066 0.48715 0.49899 0.50162 0.51777 0.54690 0.58502 0.59275 0.62032 0.66523 0.70029 0.71862 0.79086 0.84727 0.85713 0.89310 0.89819 0.93268 0.98454 0.99015 1.02465 1.03767 1.05630 1.06907 1.09475 1.11073 1.12653 1.14766 1.20655 1.22397 1.28624 1.34415 1.37131 1.38436 1.60015 22.37835 22.44626 22.51891 22.59858 22.62249 22.66241 22.67186 22.72627 41.48902 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 O C C C C C C C C H H H H H H H H H H H H H H -0.191613 -0.353279 -0.467367 -0.343608 -0.686896 -0.173621 -0.156754 -0.522574 -0.041544 0.186842 0.197556 0.204576 0.204758 0.217710 0.192613 0.217072 0.217890 0.205805 0.205732 0.246604 0.239426 0.233964 0.166709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.191613 0.031119 -0.058034 0.066716 -0.057469 0.043451 0.089849 -0.049184 0.125165 0.00000 -2.45829504e-02 -9.16799000e-01 7.30100589e-01 1.10463267e+02 -5.88737674e+00 8.22242989e+01 -1.10688343e+00 -5.13185216e+00 7.50056626e+01 -13.0580 -3.0996 -0.0001 0.0002 0.0004 5.5396 16.8623 58.2435 68.2208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3448 58.2421 68.2080 94.3849 124.0425 149.9538 194.9492 228.4358 246.1165 289.4093 336.9670 447.8357 479.0172 660.6825 688.1161 734.4257 794.8190 830.8479 852.6996 883.8881 926.8188 964.3897 975.5942 998.3533 1025.9794 1062.2249 1103.3558 1106.1058 1141.4510 1179.0869 1203.7138 1228.3518 1256.6168 1285.8644 1289.8333 1300.1205 1307.5246 1342.1483 1353.9409 1379.6121 1388.4383 1415.8546 1458.0913 1464.2229 1474.2615 1478.0191 1486.3745 1648.1462 1690.0590 2850.0661 2923.6593 2953.8272 2962.9888 2970.2204 2975.3132 2999.2613 3005.0757 3022.6103 3034.6484 3059.1766 3066.9053 3071.2321 3110.7281 4.8883 3.3572 1.6567 2.7902 2.2930 2.5490 1.9178 1.1239 2.5948 3.8981 2.4325 2.7128 2.3078 2.6864 1.4941 1.1354 1.8121 1.7602 1.5566 2.4622 1.5736 1.4871 1.2261 1.8904 1.9124 2.2480 2.0216 2.3195 1.8722 1.4009 1.3232 1.3344 1.3801 1.1425 1.2808 1.2791 1.3651 1.5110 1.5411 1.2016 1.2139 1.1230 1.0935 1.0771 1.0597 1.0429 1.0809 7.6204 6.6396 1.0838 1.0685 1.0599 1.0611 1.0368 1.0616 1.0887 1.0976 1.0976 1.1014 1.0925 1.1008 1.0991 1.0899 0.0007 0.0067 0.0045 0.0146 0.0208 0.0338 0.0429 0.0346 0.0926 0.1924 0.1627 0.3206 0.3120 0.6909 0.4168 0.3608 0.6745 0.7159 0.6669 1.1334 0.7964 0.8149 0.6876 1.1101 1.1860 1.4945 1.4500 1.6720 1.4372 1.1475 1.1296 1.1862 1.2840 1.1130 1.2554 1.2738 1.3750 1.6036 1.6645 1.3475 1.3787 1.3264 1.3698 1.3606 1.3570 1.3423 1.4069 12.1961 11.1736 5.1869 5.3811 5.4486 5.4886 5.3894 5.5371 5.7703 5.8400 5.9085 5.9762 6.0239 6.1006 6.1082 6.2137 3.3149 4.0138 0.2940 1.4108 6.2461 4.1752 1.0021 0.0848 3.6329 1.1014 1.4638 3.2313 1.4731 8.1614 8.8161 7.6375 0.5812 0.4184 1.9993 17.8963 7.2265 7.4447 40.6468 12.5193 7.2838 2.2647 2.7752 6.1285 5.5623 1.5209 1.0972 0.9370 9.9833 0.8054 2.4278 1.1810 9.0766 5.3728 0.3633 11.8066 11.0986 35.9531 15.3657 0.9812 3.1545 11.9870 13.1222 120.9285 1.4325 164.2187 57.2301 22.4002 37.9766 44.8222 44.8936 12.3255 14.0953 18.8691 25.0500 25.8790 108.4900 46.8460 15.9184 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.30 0.14 0.17 -0.05 0.03 0.07 0.02 -0.09 0.08 -0.13 0.00 -0.08 -0.19 0.12 -0.09 -0.03 -0.10 0.01 0.00 -0.10 -0.05 -0.04 -0.08 -0.12 0.11 0.03 0.00 -0.09 0.14 0.10 -0.01 0.03 0.15 0.05 -0.17 0.06 0.08 -0.07 0.17 -0.17 0.00 -0.16 -0.08 -0.11 -0.11 -0.08 -0.09 0.01 -0.24 0.10 -0.20 -0.24 0.23 -0.06 -0.15 0.12 -0.01 0.06 -0.11 -0.06 -0.12 -0.24 -0.11 -0.10 0.01 -0.28 0.05 0.01 -0.08 -0.05 0.06 0.14 0.01 0.03 0.11 0.00 0.07 0.08 0.15 0.02 -0.05 0.20 -0.04 -0.10 -0.04 0.09 0.02 -0.05 -0.01 -0.05 -0.11 -0.10 -0.12 -0.13 -0.10 -0.03 -0.09 0.12 0.14 0.02 -0.09 0.21 0.05 0.05 0.07 -0.04 0.06 0.11 0.16 0.15 -0.11 0.20 -0.08 -0.08 -0.08 0.14 0.03 0.31 -0.04 -0.22 0.16 0.07 -0.08 0.19 -0.18 -0.04 -0.02 -0.06 -0.07 -0.18 -0.20 -0.11 -0.07 -0.11 -0.24 -0.23 -0.24 -0.13 0.05 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.08 0.03 0.17 0.06 -0.01 -0.10 -0.01 0.01 0.02 -0.02 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