Gaussian 09 GINC-KIMIK2031 CBGUSER 000075715 EM64L-G09RevD.01 9-Jun-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 140.0951 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2185.inp" -scrdir="/scratch/" chk=000075715.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 R23 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 3 9 6 23 5 6 5 7 10 12 8 8 13 14 11 15 16 17 18 19 20 21 22 1.3624 1.4263 1.3621 0.9726 1.3948 1.3948 1.3949 1.395 1.4912 1.0873 1.3949 1.3948 1.0868 1.0867 1.4901 1.0973 1.0956 1.0954 1.0945 1.0953 1.0939 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 5 5 5 7 3 3 4 2 2 3 4 4 8 6 6 7 1 1 1 11 11 15 4 4 4 17 17 18 9 9 9 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 23 5 6 6 7 10 10 4 12 12 3 8 8 8 13 13 7 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0256 109.0108 119.4542 120.5429 120.0029 119.9927 120.0147 119.9926 120.0023 120.1837 119.8127 120.5573 119.439 120.0037 120.006 120.7016 119.2923 119.9926 120.7624 119.245 109.5087 110.7865 108.7142 109.3526 110.0159 108.4475 111.0586 110.0701 111.2624 108.7552 106.9772 108.615 111.2391 110.9069 110.8643 108.517 108.5426 106.6152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 3 23 23 1 1 6 6 1 1 5 5 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 3 3 4 4 13 13 1 1 1 15 15 15 16 16 16 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 9 9 9 6 6 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 6 11 15 16 3 8 4 12 4 12 2 8 2 8 3 12 3 12 8 13 8 13 17 18 19 17 18 19 7 14 7 14 6 14 6 14 20 21 22 20 21 22 20 21 22 -59.9971 120.057 -150.6533 -29.9543 89.1204 -179.9829 0.037 -179.9353 -0.362 0.0109 179.5842 -0.0373 179.9427 -179.9829 -0.0029 -0.0143 -179.5892 -179.9611 0.464 0.0097 -179.8672 179.9565 0.0796 -33.2303 87.2664 -152.2802 146.823 -92.6804 27.7731 179.9785 -0.0514 -0.0017 179.9684 -0.0017 -179.9723 179.8769 -0.0936 -179.3258 -58.4478 59.7927 59.1079 179.9858 -61.7736 -59.8975 60.9805 179.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3899 LenP2D= 13620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.94D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00271 0.00502 0.01682 0.01831 0.01983 0.02133 0.02157 0.02157 0.02158 0.02165 0.02224 0.02278 0.02394 0.05268 0.05822 0.05972 0.05997 0.07086 0.07222 0.11000 0.13950 0.15483 0.15774 0.15919 0.15951 0.16004 0.16008 0.16037 0.16089 0.16199 0.16848 0.20859 0.22126 0.22629 0.23118 0.23996 0.24852 0.25348 0.31252 0.32788 0.33839 0.34051 0.34169 0.34174 0.34213 0.34259 0.34323 0.34363 0.34659 0.34995 0.35207 0.35354 0.36569 0.42370 0.42714 0.44428 0.46456 0.47296 0.48324 0.52045 0.53071 0.54228 RFO step: Lambda=-2.20951907D-09. 1 2 0.00019538 0.00000005 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64507 2.78719 2.65741 1.87057 2.66985 2.69887 2.68670 2.66708 2.87257 2.06948 2.66093 2.67666 2.07018 2.07569 2.88440 2.09786 2.09797 2.09145 2.09142 2.08553 2.08891 2.08466 2.08464 2.05066 1.91632 2.18173 2.02111 2.08034 2.06791 2.09677 2.11851 2.12164 2.09067 2.07088 2.04528 2.15296 2.08495 2.10429 2.09260 2.08630 2.10725 2.08410 2.09184 1.86088 1.91143 1.91170 1.94323 1.94248 1.89381 1.94591 1.94614 1.94179 1.86942 1.87844 1.87854 1.92245 1.92934 1.92985 1.89623 1.89642 1.88865 -0.00085 3.14113 3.14077 -1.03793 1.03704 3.13969 -0.00207 -3.14093 0.00069 0.00025 -3.14131 -0.00062 3.14113 3.14134 -0.00009 -0.00030 3.14126 3.14090 -0.00073 0.00019 -3.14097 -3.14100 0.00102 -1.05080 1.03783 3.13524 2.09039 -2.10417 -0.00676 -3.14143 0.00013 -0.00001 3.14155 -0.00004 3.14159 3.14112 -0.00044 -3.14027 -1.04450 1.04659 1.05896 -3.12846 -1.03737 -1.05641 1.03936 3.13045 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00010 0.00011 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00007 -0.00008 0.00002 0.00001 0.00007 0.00007 0.00058 0.00062 0.00062 0.00052 0.00057 0.00056 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00006 -0.00004 0.00018 0.00020 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00005 -0.00005 0.00004 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00028 0.00031 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00005 0.00004 0.00056 0.00059 0.00060 0.00055 0.00058 0.00059 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 2.64509 2.78721 2.65741 1.87057 2.66988 2.69882 2.68665 2.66712 2.87258 2.06947 2.66096 2.67663 2.07018 2.07569 2.88439 2.09786 2.09797 2.09145 2.09141 2.08553 2.08890 2.08466 2.08463 2.05067 1.91630 2.18172 2.02112 2.08034 2.06790 2.09682 2.11846 2.12165 2.09065 2.07088 2.04530 2.15294 2.08494 2.10428 2.09259 2.08632 2.10725 2.08408 2.09185 1.86087 1.91145 1.91171 1.94321 1.94248 1.89382 1.94590 1.94617 1.94179 1.86944 1.87842 1.87853 1.92246 1.92933 1.92985 1.89624 1.89643 1.88865 -0.00086 3.14116 3.14076 -1.03797 1.03703 3.13997 -0.00177 -3.14091 0.00071 0.00024 -3.14132 -0.00060 3.14113 3.14139 -0.00007 -0.00032 3.14124 3.14086 -0.00076 0.00023 -3.14094 -3.14095 0.00106 -1.05024 1.03842 3.13584 2.09093 -2.10359 -0.00617 -3.14147 0.00009 -0.00002 3.14154 -0.00006 3.14156 3.14111 -0.00045 -3.14025 -1.04449 1.04660 1.05898 -3.12844 -1.03736 -1.05639 1.03937 3.13046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001184 0.000195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.334950e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 3 9 6 23 5 6 5 7 10 12 8 8 13 14 11 15 16 17 18 19 20 21 22 1.3997 1.4749 1.4062 0.9899 1.4128 1.4282 1.4217 1.4114 1.5201 1.0951 1.4081 1.4164 1.0955 1.0984 1.5264 1.1101 1.1102 1.1067 1.1067 1.1036 1.1054 1.1032 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 1 1 5 5 5 7 3 3 4 2 2 3 4 4 8 6 6 7 1 1 1 11 11 15 4 4 4 17 17 18 9 9 9 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 23 5 6 6 7 10 10 4 12 12 3 8 8 8 13 13 7 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.4944 109.7968 125.0039 115.8013 119.1948 118.4823 120.1361 121.3815 121.5611 119.7864 118.6524 117.1859 123.3553 119.4588 120.5667 119.8973 119.536 120.7363 119.4103 119.8534 106.6208 109.5171 109.5326 111.339 111.2958 108.5074 111.4927 111.5054 111.2562 107.1098 107.6269 107.6321 110.1486 110.5433 110.5721 108.6461 108.6571 108.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 3 23 23 1 1 6 6 1 1 5 5 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 3 3 4 4 13 13 1 1 1 15 15 15 16 16 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 3 3 9 9 9 6 6 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 6 11 15 16 3 8 4 12 4 12 2 8 2 8 3 12 3 12 8 13 8 13 17 18 19 17 18 19 7 14 7 14 6 14 6 14 20 21 22 20 21 22 20 21 -0.0488 179.9737 179.953 -59.4691 59.4182 179.8911 -0.1187 -179.9623 0.0395 0.0146 -179.9837 -0.0358 179.9736 179.9853 -0.0053 -0.0173 179.981 179.9601 -0.0416 0.0108 -179.9643 -179.9662 0.0587 -60.2064 59.4633 179.6361 119.7703 -120.5601 -0.3873 -179.9908 0.0073 -0.0008 179.9973 -0.002 179.9998 179.9732 -0.025 -179.9242 -59.8455 59.9649 60.6737 -179.2476 -59.4372 -60.5277 59.551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779608 0.000000 1.362394 2.394257 0.000000 3.655451 4.151795 2.415952 0.000000 2.381261 3.663752 1.394798 1.394872 0.000000 2.394325 1.362116 1.394762 2.789722 2.415864 0.000000 4.152000 3.655033 2.789648 1.394967 2.415982 2.415899 0.000000 3.664052 2.380968 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-0.01944 -0.05006 -0.11970 0.03606 -0.01977 -0.00050 0.00210 0.00837 0.00035 0.00000 0.00021 -0.00017 -0.00004 0.00009 0.00014 -0.00002 0.00010 0.00001 0.00001 0.11617 -0.06174 -0.03928 0.04152 -0.04430 -0.02544 -0.10027 -0.02121 0.11390 0.07807 0.15149 -0.04843 0.02080 -0.00324 -0.07532 -0.04591 0.00612 -0.00017 -0.01113 -0.04052 -0.00669 -0.05876 0.00472 -0.00890 -0.11769 0.03274 -0.02289 -0.00240 0.00345 -0.00118 0.00162 0.00053 0.16254 -0.03144 0.00856 0.00992 -0.03145 -0.00633 -0.00288 0.00835 -0.01179 -0.03737 0.00800 -0.01023 -0.01516 0.02060 -0.03048 0.01802 0.06222 -0.07014 -0.03876 0.05268 -0.01267 0.04224 -0.01249 -0.03061 -0.00136 0.01117 0.00060 0.05233 0.05602 -0.01437 0.05233 0.01161 -0.05310 0.03042 -0.02671 0.00317 0.05774 -0.00691 0.09337 -0.08840 -0.02628 -0.01233 0.10141 -0.05071 -0.01687 -0.15379 0.17632 0.01800 0.05817 -0.05559 0.27914 0.14141 0.18192 -0.24353 0.09407 0.01287 0.14507 -0.16786 0.72385 -0.00484 0.17762 0.26822 -0.36656 0.00596 0.41699 -0.48803 -0.27103 -0.20230 -0.20126 0.11097 -0.47277 0.22548 0.13232 0.02613 -0.11393 0.04760 0.14073 0.00244 -0.66412 -0.07930 -0.00568 0.00180 -0.00279 -0.00236 -0.00409 0.00014 -0.00882 -0.00825 0.00327 -0.03211 -0.00247 0.00047 0.00001 -0.00126 0.00114 -0.00003 0.00025 -0.00071 0.00093 0.00044 0.00034 0.00007 0.00722 -0.00112 -0.00881 0.01188 -0.00799 -0.01626 -0.04268 -0.01624 0.06599 0.03711 0.08574 -0.03773 0.01209 -0.00413 -0.06350 -0.01568 0.00152 -0.00053 -0.00238 -0.02349 0.00558 -0.05532 0.00942 -0.03953 -0.08384 0.02422 -0.01672 -0.00928 0.00932 -0.00698 -0.00210 -0.00097 1.24559 -0.59665 0.04983 0.15659 -0.33193 -0.14790 0.02651 -0.09746 0.03689 -0.12194 0.00140 -0.15813 0.00859 0.17235 -0.16942 0.26191 0.55493 -0.62899 -0.58969 0.60636 -0.10350 0.28061 -0.00317 -0.11690 -0.22920 -0.01423 -0.14303 0.16986 0.25176 -0.35971 0.34987 0.12396 0.18102 0.20185 -0.13625 -0.05656 -0.13523 0.28297 0.26041 0.08131 -0.13956 0.05341 0.23649 0.12748 0.06619 -0.06997 0.30363 -0.30930 -0.00510 -0.18939 -0.56647 -0.18167 -0.29388 0.43437 -0.97400 -0.61734 -0.27112 0.01141 -1.36944 -0.44058 0.00076 -0.14525 0.69469 -0.45440 -0.67969 0.04097 -0.26355 0.11325 0.08036 -0.59470 -0.21092 -0.37117 0.55313 0.00601 -0.07673 -0.13913 0.07663 0.07459 0.35248 -0.05342 -0.00761 -0.00516 -0.03265 0.03002 0.04451 -0.01558 0.06207 0.03534 -0.00602 -0.00901 -0.00485 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13216 0.85955 0.93188 0.89287 1.04558 1.25071 1.19268 0.20895 0.36532 0.38465 1.13223 0.85949 0.94773 0.87945 1.18499 0.98982 1.30965 0.39670 0.18543 0.51016 1.17430 0.81397 0.76917 0.25898 0.79927 0.94719 0.84617 -0.00166 -0.07464 0.19427 1.17433 0.81402 0.75631 0.34799 0.91237 0.91379 0.78636 -0.22009 -0.18562 0.18816 1.17430 0.81398 0.74787 0.54240 0.92192 0.93075 0.80242 0.11118 0.22515 0.25678 1.17432 0.81393 0.77351 0.28354 0.88499 0.85684 0.84379 0.02874 -0.00673 0.18832 1.17434 0.81405 0.75020 0.53275 0.93288 0.91511 0.78987 0.20582 0.07430 0.24045 1.17429 0.81410 0.74632 0.51807 0.90719 0.93259 0.81810 0.02948 0.18251 0.27193 1.17434 0.81422 0.75053 0.56775 0.88630 0.86631 0.86849 0.04648 0.12020 0.13796 1.17415 0.81430 0.72564 0.71443 0.91446 0.90990 0.93055 0.20474 0.19599 0.23259 1.17418 0.81430 0.72822 0.66788 0.87645 0.93234 0.93521 0.11591 0.21407 0.22837 0.51772 0.23578 0.52053 0.24232 0.51889 0.26182 0.51994 0.27945 0.52381 0.27734 0.51441 0.26152 0.51294 0.25386 0.51452 0.26261 0.51232 0.28358 0.51222 0.25879 0.51158 0.25277 0.49452 0.15350 -1.3876 -0.2197 1.7530 2.2465 -62.2741 -53.9720 -69.0468 -5.2998 2.1419 1.8703 -0.5098 7.7923 -7.2825 -5.2998 2.1419 1.8703 -10.4298 44.9713 -4.5905 -8.9073 -6.1736 6.7584 0.9726 2.0123 2.2019 -1.3111 -1761.7956 -634.4155 -123.5291 -30.8834 -5.3371 -20.0104 20.1223 -6.1284 -4.9807 -436.6783 -333.6497 -152.4033 2.0580 -1.5070 1.5718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679906 0.000000 1.399712 2.419168 0.000000 3.784301 4.259009 2.473886 0.000000 2.494799 3.713218 1.412822 1.421739 0.000000 2.395635 1.406241 1.428181 2.853828 2.450351 0.000000 4.231732 3.763273 2.834518 1.411358 2.434565 2.455143 0.000000 3.692387 2.477447 2.449592 2.455897 2.809840 1.408105 1.416427 0.000000 1.474916 4.154498 2.457790 4.316718 2.895008 3.745886 5.136158 4.906632 0.000000 5.044725 5.778666 3.859382 1.520101 2.549926 4.373852 2.556758 3.857758 5.252950 0.000000 2.406870 4.797114 3.722175 5.809418 4.392150 4.792557 6.523023 6.096969 1.526359 6.779273 0.000000 2.766721 4.592145 2.175447 2.171119 1.095122 3.445086 3.422094 3.904938 2.565918 2.732995 4.082409 0.000000 5.326662 4.649347 3.929955 2.175628 3.432577 3.441243 1.095491 2.176289 6.210889 2.770915 7.613397 4.332245 0.000000 4.564286 2.729382 3.444338 3.447767 3.908247 2.169857 2.182128 1.098408 5.874747 4.737222 6.962159 5.003339 2.503241 0.000000 2.121754 4.652358 2.743456 4.189573 2.837690 4.076787 5.138834 5.091537 1.110141 4.955370 2.189834 2.323272 6.168755 6.100027 0.000000 2.121993 4.653383 2.743360 4.188321 2.836559 4.077097 5.138136 5.091459 1.110199 4.953343 2.189334 2.321588 6.168102 6.100168 1.802053 0.000000 5.269582 6.259170 4.216760 2.183663 2.877566 4.885030 3.289816 4.504984 5.292932 1.106749 6.791743 2.798223 3.538517 5.410581 5.098920 4.770248 0.000000 5.265017 6.259690 4.213852 2.183807 2.872815 4.885646 3.294433 4.508655 5.285170 1.106731 6.784516 2.788990 3.545601 5.415791 4.764713 5.086848 1.780581 0.000000 5.933364 6.283368 4.651033 2.178318 3.469427 4.890990 2.661009 4.074434 6.279616 1.103615 7.803544 3.804811 2.413390 4.760765 6.000639 6.000747 1.783983 1.784028 0.000000 3.381103 5.878191 4.592192 6.441473 5.025483 5.774649 7.307277 7.022982 2.171184 7.229130 1.105401 4.496879 8.380319 7.939711 2.536953 2.535395 7.142968 7.134637 8.298900 0.000000 2.655486 4.704345 3.987674 6.188485 4.810444 4.885626 6.778372 6.225730 2.174505 7.242336 1.103156 4.626690 7.865570 7.012555 3.105314 2.533981 7.185404 7.397265 8.229960 1.794052 0.000000 2.656903 4.705565 3.989383 6.190664 4.812314 4.887386 6.780598 6.227770 2.174858 7.244733 1.103141 4.628241 7.867791 7.014550 2.534310 3.105239 7.406698 7.182188 8.231046 1.794164 1.787323 0.000000 3.664080 0.989865 3.252542 4.714374 4.421947 1.974902 3.934782 2.527594 5.138965 6.218211 5.771381 5.385208 4.647585 2.354625 5.605566 5.605983 6.759739 6.762339 6.572309 6.858316 5.636070 5.637934 0.000000 1.5749676 0.7558937 0.5158091 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 20770 LenC2= 3888 LenP2D= 13472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.34D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.683037914285 -499.758604926560 -0.075567012276 -499.905225144718 -0.146620218158 -499.916696139820 -0.011470995102 -499.922492639690 -0.005796499870 -499.923257552261 -0.000764912570 -499.923268406215 -0.000010853954 -499.923270995188 -0.000002588974 -499.923227222068 0.000043773120 -499.923227241319 -0.000000019251 -499.923227347619 -0.000000106299 -499.923227391119 -0.000000043500 -499.923227392516 -0.000000001397 -499.923227392563 -0.000000000048 -499.923227392577 -0.000000000013 -499.923227392566 0.000000000010 -499.923227393 16 4.983273202257e+02 -2.376099280252e+03 7.732324176581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45935702e-01 -8.64327573e-02 6.89688863e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021281682 0.023562568 -0.020890774 0.033669986 0.009964682 -0.003941768 -0.007429695 -0.012230118 0.000315748 -0.009427572 -0.008944699 -0.001645166 -0.004430847 0.000172940 0.001286260 -0.013665030 0.003673469 0.001104790 -0.005315931 0.008009653 0.002113705 -0.010499374 -0.001880868 0.001251770 0.000354187 -0.019188137 0.012436096 -0.006033488 -0.005791678 -0.002801497 0.017387472 0.008727249 -0.004620665 0.003231501 -0.004270861 -0.001664150 -0.006160189 -0.000510853 0.000681603 -0.000612717 0.008390544 0.001234731 -0.006106341 -0.000223646 0.006464909 -0.001343839 -0.010909614 -0.000327532 0.001106738 -0.006250284 -0.001906830 -0.003024316 -0.006254795 0.005996716 -0.006168221 0.000819211 0.000852787 0.003323243 -0.005158223 0.004120162 0.002948533 -0.001578835 -0.005405144 0.000313405 0.005251360 0.003023618 -0.003399188 0.014620936 0.002320633 0.033669986 0.008828264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.940867541277 -499.940890098469 -0.000022557191 -499.940897458319 -0.000007359850 -499.940897560444 -0.000000102125 -499.940897545528 0.000000014915 -499.940897624858 -0.000000079329 -499.940897627523 -0.000000002665 -499.940897627654 -0.000000000131 -499.940897627671 -0.000000000017 -499.940897627663 0.000000000008 -499.940897628 10 4.974596967134e+02 -2.350235577206e+03 7.608624299943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.783890 -18.781418 -9.958880 -9.957154 -9.951064 -9.907606 -9.903097 -9.897682 -9.895360 -9.888327 -9.887846 -0.968756 -0.951976 -0.770484 -0.705101 -0.685872 -0.657881 -0.616685 -0.575993 -0.543741 -0.521223 -0.489129 -0.457268 -0.429719 -0.424106 -0.396667 -0.388689 -0.370717 -0.352729 -0.352156 -0.347859 -0.340069 -0.327409 -0.321876 -0.308261 -0.294056 -0.280416 -0.269820 -0.263039 -0.203695 -0.172182 -0.026941 -0.013629 0.033142 0.063755 0.089468 0.093219 0.106023 0.110528 0.114639 0.138568 0.151488 0.156102 0.164870 0.166054 0.175655 0.183151 0.186268 0.188292 0.188671 0.220421 0.227410 0.240615 0.252245 0.272340 0.272819 0.276775 0.289872 0.301641 0.305598 0.312685 0.323124 0.336994 0.362055 0.371803 0.376723 0.388213 0.397453 0.407939 0.415627 0.418937 0.428122 0.434743 0.449664 0.471721 0.495812 0.512041 0.528525 0.571991 0.576542 0.626278 0.650520 0.657791 0.702388 0.711897 0.727545 0.758395 0.824934 0.851460 0.855309 0.894081 0.899886 0.915318 0.949164 0.966260 0.983654 1.039554 1.050712 1.061403 1.077245 1.079840 1.088741 1.098371 1.133006 1.142380 1.186879 1.248662 1.285673 1.303324 1.330511 1.438527 1.732689 1.805481 22.277413 22.506906 22.542834 22.588433 22.631201 22.639240 22.674661 22.695401 22.792283 41.527838 41.573758 29.116959 29.115982 15.956275 15.955817 15.959546 15.956392 15.954953 15.953978 15.955312 15.956173 15.956340 2.498565 2.612732 1.561135 1.568001 1.586119 1.670529 1.573266 1.503365 1.601425 1.620565 1.475729 1.652796 1.379798 1.034562 1.324298 1.301434 0.970707 1.212629 1.449107 1.261217 1.319045 1.422532 1.252933 1.546076 1.941589 1.671129 2.201301 1.395624 1.472042 1.811871 1.505922 1.663313 1.636528 1.871123 1.358504 1.120469 1.108218 1.841962 1.364542 1.136125 1.409700 1.297258 1.345655 1.176044 1.127300 1.496661 0.931408 1.563603 1.117946 1.969272 1.440727 1.237807 1.444491 1.096316 1.376305 1.447820 1.281259 1.517418 1.233429 1.550575 1.445177 1.780114 2.050930 1.401067 2.223885 1.412412 2.352413 1.922791 2.233722 1.489213 2.094742 2.470081 2.300226 1.519647 2.306211 1.533079 2.009736 1.971820 2.580568 3.424039 2.034069 2.187964 2.601688 2.756888 2.289442 2.407422 2.435820 2.806683 2.832509 3.084403 3.165904 2.860638 3.051781 2.809722 2.999131 2.762948 2.793434 2.505173 2.632880 2.542171 2.576846 2.699729 2.783924 2.926672 2.593153 2.872013 2.639451 2.737673 2.862677 2.925780 5.091492 5.406584 57.409515 57.404177 57.410881 57.408636 57.385884 57.392759 57.389087 57.397303 57.383649 105.845542 105.841780 4.974596967134D+02 PT1729.900S Fri Jun 9 14:45:52 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 O C C C C C C C C C H H H H H H H H H H H H -0.264351 -0.395650 0.272996 0.512358 -0.526746 0.158735 -0.429783 -0.394557 -0.232585 -0.816750 -0.686923 0.246497 0.237147 0.219288 0.200605 0.198852 0.224077 0.233198 0.222875 0.204099 0.228994 0.235651 0.351971 0.00000 -9.90761 -9.90310 -9.89768 -9.89536 -9.88833 -9.88785 -0.96876 -0.95198 -0.77048 -0.70510 -0.68587 -0.65788 -0.61668 -0.57599 -0.54374 -0.52122 -0.48913 -0.45727 -0.42972 -0.42411 -0.39667 -0.38869 -0.37072 -0.35273 -0.35216 -0.34786 -0.34007 -0.32741 -0.32188 -0.30826 -0.29406 -0.28042 -0.26982 -0.26304 -0.20370 -0.17218 -0.02694 -0.01363 0.03314 0.06375 0.08947 0.09322 0.10602 0.11053 0.11464 0.13857 0.15149 0.15610 0.16487 0.16605 0.17566 0.18315 0.18627 0.18829 0.18867 0.22042 0.22741 0.24061 0.25225 0.27234 0.27282 0.27678 0.28987 0.30164 0.30560 0.31268 0.32312 0.33699 0.36205 0.37180 0.37672 0.38821 0.39745 0.40794 0.41563 0.41894 0.42812 0.43474 0.44966 0.47172 0.49581 0.51204 0.52853 0.57199 0.57654 0.62628 0.65052 0.65779 0.70239 0.71190 0.72754 0.75840 0.82493 0.85146 0.85531 0.89408 0.89989 0.91532 0.94916 0.96626 0.98365 1.03955 1.05071 1.06140 1.07724 1.07984 1.08874 1.09837 1.13301 1.14238 1.18688 1.24866 1.28567 1.30332 1.33051 1.43853 1.73269 1.80548 22.27741 22.50691 22.54283 22.58843 22.63120 22.63924 22.67466 22.69540 22.79228 41.52784 41.57376 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 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 -18.78389 -18.78142 -9.95888 -9.95715 -9.95106 -9.90761 -9.90310 -9.89768 -9.89536 -9.88833 -9.88785 -0.96876 -0.95198 -0.77048 -0.70510 -0.68587 -0.65788 -0.61668 -0.57599 -0.54374 -0.52122 -0.48913 -0.45727 -0.42972 -0.42411 -0.39667 -0.38869 -0.37072 -0.35273 -0.35216 -0.34786 -0.34007 -0.32741 -0.32188 -0.30826 -0.29406 -0.28042 -0.26982 -0.26304 -0.20370 -0.17218 -0.02694 -0.01363 0.03314 0.06375 0.08947 0.09322 0.10602 0.11053 0.11464 0.13857 0.15149 0.15610 0.16487 0.16605 0.17566 0.18315 0.18627 0.18829 0.18867 0.22042 0.22741 0.24061 0.25225 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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-29.5472 23.8668 -458.7092 -343.7846 -169.0628 3.8507 -8.1429 15.0901 0 -499.9408976 5.387E-9 7.378E-6 -0.0176121,5.865835,-5.8482229,-5.6556531,0.4278662,-0.9482363 C01 [X(C9H12O2)] -0.3719361 -0.420759 0.0110995 @ 0.000000524 0.000008762 0.000001093 -0.000001928 0.000003008 -0.000005817 -0.000002097 0.000023768 0.000000829 0.000023256 -0.000015893 -0.000001021 -0.000023264 -0.000004964 -0.000001508 0.000016565 -0.000015551 0.000003994 -0.000001525 0.000018648 -0.000002049 -0.000016428 -0.000008963 -0.000004756 0.000006599 -0.000010285 0.000000854 -0.000002728 -0.000000579 0.000002672 -0.000003950 0.000001297 0.000005100 0.000000484 0.000001815 -0.000000111 0.000000321 -0.000003231 -0.000001567 0.000001304 -0.000000251 -0.000000791 0.000002460 0.000002194 0.000000901 0.000001418 0.000001090 0.000001667 0.000001803 -0.000000402 -0.000004688 -0.000001682 -0.000000189 -0.000006120 0.000001594 -0.000002315 -0.000005725 0.000000254 0.000001634 0.000002825 -0.000001341 0.000001443 0.000004244 -0.000000563 0.000000455 0.000003997 -0.000001074 -0.000001489 0.000005976 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000075715 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11900.inp" -scrdir="/scratch/" chk=000075715-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 000075715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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| 0.000137 0.000028 0.010473 0.002986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.960304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.9725092839 134 312 134 41 41 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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679906 0.000000 1.399712 2.419168 0.000000 3.784301 4.259010 2.473886 0.000000 2.494800 3.713218 1.412823 1.421739 0.000000 2.395635 1.406241 1.428181 2.853828 2.450351 0.000000 4.231732 3.763274 2.834519 1.411358 2.434565 2.455144 0.000000 3.692387 2.477447 2.449592 2.455897 2.809840 1.408105 1.416427 0.000000 1.474916 4.154498 2.457790 4.316718 2.895008 3.745886 5.136159 4.906632 0.000000 5.044726 5.778667 3.859383 1.520102 2.549927 4.373852 2.556759 3.857759 5.252950 0.000000 2.406871 4.797114 3.722175 5.809419 4.392150 4.792558 6.523024 6.096969 1.526359 6.779274 0.000000 2.766721 4.592145 2.175447 2.171120 1.095121 3.445086 3.422094 3.904938 2.565918 2.732995 4.082409 0.000000 5.326663 4.649347 3.929955 2.175628 3.432577 3.441243 1.095491 2.176290 6.210890 2.770915 7.613398 4.332245 0.000000 4.564286 2.729382 3.444339 3.447767 3.908247 2.169857 2.182128 1.098408 5.874746 4.737223 6.962160 5.003339 2.503242 0.000000 2.121754 4.652357 2.743456 4.189573 2.837690 4.076787 5.138834 5.091536 1.110141 4.955370 2.189835 2.323272 6.168755 6.100027 0.000000 2.121994 4.653383 2.743360 4.188321 2.836559 4.077098 5.138136 5.091459 1.110200 4.953343 2.189335 2.321587 6.168102 6.100168 1.802054 0.000000 5.269582 6.259170 4.216760 2.183662 2.877566 4.885030 3.289816 4.504984 5.292932 1.106748 6.791743 2.798223 3.538517 5.410581 5.098920 4.770247 0.000000 5.265018 6.259691 4.213852 2.183808 2.872816 4.885646 3.294433 4.508655 5.285170 1.106731 6.784516 2.788991 3.545601 5.415792 4.764713 5.086848 1.780581 0.000000 5.933364 6.283369 4.651034 2.178318 3.469427 4.890990 2.661009 4.074435 6.279616 1.103615 7.803544 3.804811 2.413390 4.760766 6.000638 6.000747 1.783983 1.784028 0.000000 3.381103 5.878191 4.592191 6.441473 5.025483 5.774649 7.307278 7.022981 2.171184 7.229131 1.105401 4.496878 8.380319 7.939710 2.536953 2.535395 7.142967 7.134637 8.298900 0.000000 2.655486 4.704345 3.987674 6.188485 4.810444 4.885627 6.778372 6.225730 2.174505 7.242336 1.103157 4.626690 7.865570 7.012555 3.105314 2.533981 7.185403 7.397265 8.229960 1.794052 0.000000 2.656903 4.705565 3.989382 6.190664 4.812314 4.887386 6.780598 6.227770 2.174858 7.244734 1.103142 4.628241 7.867792 7.014550 2.534310 3.105239 7.406698 7.182188 8.231046 1.794164 1.787323 0.000000 3.664080 0.989865 3.252541 4.714373 4.421947 1.974902 3.934782 2.527594 5.138964 6.218211 5.771382 5.385208 4.647585 2.354625 5.605565 5.605983 6.759739 6.762339 6.572309 6.858315 5.636070 5.637934 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;s3s4;s2s3;s4;s6s7;s1;s4;s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5749673 0.7558936 0.5158090 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= 4095 NPrTT= 20770 LenC2= 3888 LenP2D= 13472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.34D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.717915612256 -499.780356585210 -0.062440972954 -499.917742691427 -0.137386106217 -499.928629437426 -0.010886746000 -499.939425758903 -0.010796321477 -499.940847220766 -0.001421461863 -499.940884702740 -0.000037481974 -499.940889466956 -0.000004764216 -499.940886925280 0.000002541676 -499.940886915703 0.000000009577 -499.940887035240 -0.000000119537 -499.940887060397 -0.000000025157 -499.940887063281 -0.000000002884 -499.940887063635 -0.000000000353 -499.940887063652 -0.000000000018 -499.940887063656 -0.000000000004 -499.940887064 16 4.974596955438e+02 -2.350235500230e+03 7.608624083386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 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= 5.30D-15 1.39D-09 XBig12= 2.62D+02 1.09D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 1.04D+02 2.32D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 4.47D-01 8.00D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.68D-04 1.69D-03. 41 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 1.28D-08 1.62D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.74D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 7.32D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.185 -1.441 121.393 0.015 0.004 57.742 248.811 -12.620 229.820 0.040 0.009 88.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT510.500S Fri Jun 9 14:47:28 2017 -18.78389 -18.78142 -9.95888 -9.95715 -9.95106 -9.90761 -9.90310 -9.89768 -9.89536 -9.88833 -9.88785 -0.96876 -0.95198 -0.77049 -0.70510 -0.68587 -0.65788 -0.61668 -0.57599 -0.54374 -0.52122 -0.48913 -0.45727 -0.42972 -0.42411 -0.39667 -0.38869 -0.37072 -0.35273 -0.35215 -0.34786 -0.34007 -0.32741 -0.32187 -0.30826 -0.29406 -0.28042 -0.26982 -0.26304 -0.20369 -0.17218 -0.02694 -0.01363 0.03314 0.06376 0.08947 0.09322 0.10602 0.11053 0.11464 0.13857 0.15149 0.15610 0.16487 0.16606 0.17565 0.18315 0.18626 0.18829 0.18867 0.22043 0.22741 0.24063 0.25225 0.27235 0.27282 0.27678 0.28987 0.30164 0.30563 0.31268 0.32313 0.33699 0.36205 0.37180 0.37672 0.38822 0.39745 0.40793 0.41563 0.41895 0.42812 0.43474 0.44967 0.47173 0.49581 0.51206 0.52853 0.57199 0.57654 0.62628 0.65049 0.65776 0.70239 0.71190 0.72757 0.75839 0.82494 0.85145 0.85531 0.89408 0.89988 0.91531 0.94917 0.96627 0.98366 1.03956 1.05072 1.06140 1.07725 1.07984 1.08874 1.09836 1.13301 1.14239 1.18689 1.24868 1.28568 1.30333 1.33052 1.43852 1.73266 1.80550 22.27742 22.50690 22.54283 22.58844 22.63120 22.63924 22.67466 22.69541 22.79228 41.52784 41.57376 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 O C C C C C C C C C H H H H H H H H H H H H -0.244770 -0.411000 0.259779 0.479436 -0.482687 0.130070 -0.440121 -0.348469 -0.242120 -0.815977 -0.684422 0.247844 0.229696 0.214810 0.205268 0.205140 0.226862 0.226630 0.223070 0.202390 0.234027 0.234014 0.350529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.244770 -0.060470 0.259779 0.479436 -0.234844 0.130070 -0.210425 -0.133659 0.168287 -0.139415 -0.013990 0.00000 3.49845784e-01 -4.39475166e-01 1.56965244e-03 1.40185029e+02 -1.44125882e+00 1.21392752e+02 1.49287433e-02 3.90234314e-03 5.77423969e+01 -7.6677 0.0008 0.0008 0.0009 2.5825 9.0732 58.6650 66.5752 107.8568 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 58.6474 66.5742 107.8488 126.3580 138.0690 216.9672 237.6035 267.5936 312.3441 328.8934 348.3708 353.7971 445.7812 453.7063 520.4632 575.6186 590.9651 701.9348 720.7336 769.1919 788.2096 822.5033 854.0469 860.4873 904.9487 951.8526 1007.5086 1034.4545 1046.4709 1088.2149 1115.8489 1134.9975 1154.2925 1170.3554 1240.4023 1260.2415 1270.6571 1296.6110 1364.4621 1395.7459 1398.1870 1404.0314 1411.5362 1458.9106 1471.1752 1476.4173 1477.8175 1488.4673 1515.1639 1604.5653 1618.7978 2948.3964 2972.2860 2997.4019 3005.4026 3048.1168 3081.6027 3094.4576 3107.8705 3108.1956 3141.8634 3146.6107 3575.5306 1.2100 2.5475 1.5878 3.4302 3.9289 3.3761 1.3265 3.3518 4.0439 1.1974 3.3762 3.4180 3.0414 5.8558 3.6011 6.1057 3.6508 5.5132 3.2315 5.2432 1.3945 1.1540 1.3579 3.3326 1.3380 2.5518 1.6565 2.6920 1.5125 2.1599 2.1795 1.4354 1.4838 1.5267 2.0981 1.1443 3.7689 1.4466 1.3562 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