Gaussian 09 GINC-KIMIK2033 CBGUSER 000179451 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4173.inp" -scrdir="/scratch/" chk=000179451.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179451 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 10 11 11 13 7 24 8 25 9 26 12 33 8 9 16 10 17 11 18 12 19 20 21 22 14 15 23 27 28 29 30 31 32 1.4536 1.4221 1.4212 1.4685 1.4354 0.9854 1.4324 0.988 1.4233 0.9953 1.4293 0.9829 1.5447 1.5454 1.1136 1.5431 1.1136 1.5496 1.116 1.5338 1.1143 1.1077 1.1046 1.111 1.522 1.5209 1.1126 1.0966 1.0953 1.0982 1.0989 1.0974 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 21 2 2 2 14 14 15 13 13 13 27 27 28 13 13 13 30 30 31 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 24 25 26 33 8 9 16 9 16 16 7 10 17 10 17 17 7 11 18 11 18 18 8 12 19 12 19 19 2 9 20 9 20 20 10 21 22 21 22 22 14 15 23 15 23 23 27 28 29 28 29 29 30 31 32 31 32 32 115.7257 116.6685 109.7705 109.2616 109.9916 109.563 103.7297 109.662 108.7635 111.6693 111.4924 111.2209 109.8494 104.5029 108.8063 110.3718 110.3965 112.7289 109.6323 109.3761 103.6857 111.665 110.8418 111.3317 108.3604 104.0345 108.4704 112.5095 111.4724 111.6009 109.9171 112.4979 103.1584 103.4254 113.0861 114.9628 110.1637 109.6567 103.6532 111.9131 110.5654 110.5789 108.798 102.5489 107.4106 113.6227 111.9262 111.8845 111.4188 112.2497 111.2605 107.3071 107.2047 107.1302 111.0105 111.697 111.4569 106.7027 107.8693 107.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 10 13 13 13 11 11 11 24 24 24 25 25 25 26 26 26 33 33 33 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 4 4 4 7 7 7 17 17 17 5 5 5 7 7 7 18 18 18 1 1 1 8 8 8 19 19 19 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 12 19 2 9 20 1 9 20 14 15 23 8 9 16 7 10 17 7 11 18 10 21 22 4 10 17 4 10 17 4 10 17 5 11 18 5 11 18 5 11 18 1 12 19 1 12 19 1 12 19 1 2 20 1 2 20 1 2 20 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 61.321 -178.7621 -59.8432 58.3596 -56.3085 179.2241 69.6621 -170.012 -45.024 78.3394 -161.0356 -43.0017 -175.1524 -55.7498 66.0757 55.5457 173.948 -65.4091 76.4006 -46.3478 -165.1976 -63.3424 60.2537 178.3444 -74.3533 170.9345 45.6392 167.6265 52.9142 -72.3811 42.5235 -72.1888 162.5159 77.52 -161.0993 -36.3454 -168.0758 -46.6951 78.0588 -42.8223 78.5584 -156.6877 -175.8649 69.671 -56.5734 -57.819 -172.2832 61.4725 66.1414 -48.3227 -174.567 168.6155 50.0643 -73.7009 47.0864 -71.4648 164.7701 -77.3938 164.055 40.2898 76.4727 -45.8012 -169.552 -166.4592 71.267 -52.4839 -40.2841 -162.558 73.6912 167.1687 -72.45 47.5936 53.6294 174.0107 -65.9457 -74.2935 46.0878 166.1314 57.3647 -61.5933 177.6388 174.6011 55.6431 -65.1248 -57.4544 -176.4125 62.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7502 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.68D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00336 0.00461 0.00482 0.00591 0.00707 0.00890 0.01226 0.01248 0.01291 0.01367 0.01406 0.02841 0.03149 0.04151 0.04227 0.04630 0.04794 0.04971 0.05085 0.05204 0.05300 0.05394 0.05503 0.05659 0.05702 0.05720 0.05831 0.06126 0.06607 0.06963 0.07289 0.07581 0.07656 0.08273 0.09183 0.10588 0.11070 0.11758 0.13892 0.14366 0.15079 0.15623 0.15992 0.16001 0.16003 0.16008 0.16014 0.16068 0.16271 0.16432 0.16540 0.16815 0.17509 0.18741 0.19503 0.19771 0.20340 0.22069 0.24763 0.26759 0.27094 0.27547 0.28764 0.29486 0.30159 0.30455 0.32057 0.32173 0.32212 0.32317 0.32381 0.32530 0.32845 0.33153 0.33811 0.33864 0.33953 0.34072 0.34197 0.34202 0.35603 0.36217 0.38973 0.40697 0.40909 0.41438 0.41804 0.43186 0.48667 0.49907 0.50328 0.50826 RFO step: Lambda=-4.67815531D-08. 1 2 0.00106990 0.00000079 0.00000069 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.83227 2.75677 2.75327 2.83509 2.77265 1.87493 2.76699 1.87563 2.77549 1.88282 2.76897 1.87527 2.89731 2.91177 2.10026 2.90490 2.10237 2.91840 2.08445 2.88950 2.09181 2.08934 2.09959 2.07911 2.90606 2.89341 2.09515 2.08897 2.08785 2.08760 2.08454 2.08776 2.08778 1.99911 2.00926 1.87934 1.86850 1.84668 1.86286 1.86130 1.93309 1.92473 1.93870 1.90258 1.90311 1.94004 1.87364 1.92950 1.90688 1.89289 1.92093 1.92174 1.94205 1.84185 1.93000 1.91211 1.91404 1.90240 1.83100 1.89537 1.98880 1.91804 1.92439 1.97225 1.94647 1.81452 1.83357 1.94734 1.95339 1.93669 1.93999 1.85758 1.91158 1.91145 1.90558 1.92023 1.84390 1.86977 1.97773 1.92774 1.91977 1.92164 1.95224 1.92881 1.87851 1.89026 1.89052 1.93263 1.92722 1.92532 1.89332 1.89367 1.89063 1.02326 -3.12349 -1.06606 1.09803 -0.96294 -3.07079 1.25267 -2.90472 -0.78463 1.42132 -2.72120 -0.67476 -3.00620 -0.89468 1.21360 0.85305 2.93754 -1.25014 1.42305 -0.72322 -2.79812 -0.94844 1.18335 -3.02677 -1.09709 3.12156 1.02759 3.07817 1.01362 -1.08035 0.98078 -1.08377 3.10545 1.12155 -3.00832 -0.89666 -3.09658 -0.94326 1.16840 -0.99951 1.15382 -3.01771 -3.12379 1.12107 -1.04857 -1.01818 -3.05651 1.05703 1.05845 -0.97987 3.13367 3.03994 0.89743 -1.21870 0.89841 -1.24410 2.92295 -1.21210 2.92857 0.81244 1.04085 -1.10739 3.08650 3.12019 0.97194 -1.11734 -0.99676 3.13818 1.04889 -3.10319 -1.01537 1.09252 1.12032 -3.07505 -0.96716 -1.04258 1.04524 -3.13006 1.04634 -1.05101 -3.14029 -3.13333 1.05250 -1.03678 -0.96609 -3.06344 1.13046 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00014 0.00007 0.00016 0.00001 0.00009 0.00003 0.00012 0.00004 0.00005 -0.00004 -0.00001 -0.00007 -0.00005 0.00003 0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 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0.00005 0.00006 0.00002 0.00003 0.00002 0.00011 0.00013 0.00011 -0.00001 0.00000 -0.00001 0.00024 0.00023 0.00018 0.00019 0.00017 0.00013 0.00019 0.00018 0.00013 -0.00012 -0.00014 -0.00004 -0.00014 -0.00016 -0.00006 -0.00008 -0.00010 0.00000 -0.00071 -0.00078 -0.00075 -0.00062 -0.00069 -0.00067 -0.00065 -0.00072 -0.00070 0.00003 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00006 -0.00004 0.00011 -0.00001 0.00004 0.00001 0.00006 0.00006 -0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00005 -0.00004 -0.00005 0.00001 0.00008 0.00002 -0.00002 0.00006 -0.00008 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00013 0.00017 -0.00006 -0.00001 0.00004 -0.00006 -0.00003 0.00009 0.00002 -0.00006 -0.00006 0.00001 0.00002 -0.00009 0.00001 0.00012 -0.00003 -0.00001 0.00009 -0.00006 -0.00002 0.00003 -0.00008 -0.00006 0.00001 -0.00001 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0.00064 0.00002 0.00009 0.00009 0.00004 0.00010 0.00011 0.00005 0.00011 0.00012 -0.00014 0.00000 -0.00003 -0.00018 -0.00004 -0.00007 -0.00033 -0.00019 -0.00022 -0.00052 -0.00046 -0.00050 -0.00052 -0.00046 -0.00050 -0.00048 -0.00041 -0.00045 0.00197 0.00188 0.00194 0.00209 0.00200 0.00206 0.00200 0.00192 0.00198 -0.00037 -0.00048 -0.00044 -0.00042 -0.00053 -0.00050 -0.00032 -0.00043 -0.00040 2.83224 2.75685 2.75340 2.83519 2.77276 1.87493 2.76702 1.87563 2.77572 1.88284 2.76906 1.87523 2.89736 2.91176 2.10017 2.90493 2.10235 2.91837 2.08443 2.88945 2.09179 2.08935 2.09958 2.07910 2.90604 2.89341 2.09512 2.08898 2.08783 2.08756 2.08453 2.08774 2.08779 1.99907 2.00918 1.87924 1.86838 1.84656 1.86300 1.86118 1.93300 1.92476 1.93873 1.90273 1.90311 1.94006 1.87351 1.92952 1.90700 1.89281 1.92099 1.92171 1.94199 1.84177 1.93018 1.91218 1.91396 1.90240 1.83089 1.89542 1.98893 1.91805 1.92430 1.97218 1.94646 1.81451 1.83350 1.94732 1.95357 1.93657 1.94004 1.85756 1.91150 1.91165 1.90556 1.92025 1.84382 1.86975 1.97768 1.92781 1.91982 1.92156 1.95220 1.92888 1.87851 1.89028 1.89055 1.93264 1.92727 1.92526 1.89337 1.89364 1.89061 1.02335 -3.12331 -1.06601 1.09787 -0.96296 -3.07102 1.25161 -2.90587 -0.78561 1.42151 -2.72111 -0.67466 -3.00678 -0.89535 1.21289 0.85374 2.93831 -1.24938 1.42404 -0.72240 -2.79712 -0.94980 1.18184 -3.02829 -1.09766 3.12105 1.02699 3.07776 1.01328 -1.08078 0.98025 -1.08422 3.10491 1.12209 -3.00775 -0.89603 -3.09623 -0.94288 1.16884 -0.99895 1.15440 -3.01707 -3.12376 1.12116 -1.04848 -1.01815 -3.05640 1.05714 1.05850 -0.97976 3.13379 3.03980 0.89743 -1.21874 0.89823 -1.24414 2.92288 -1.21243 2.92838 0.81222 1.04033 -1.10785 3.08601 3.11967 0.97149 -1.11784 -0.99724 3.13777 1.04844 -3.10122 -1.01349 1.09446 1.12240 -3.07304 -0.96510 -1.04058 1.04716 -3.12808 1.04597 -1.05149 -3.14074 -3.13376 1.05197 -1.03728 -0.96641 -3.06388 1.13006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.005014 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 10 11 11 13 7 24 8 25 9 26 12 33 8 9 16 10 17 11 18 12 19 20 21 22 14 15 23 27 28 29 30 31 32 1.4988 1.4588 1.457 1.5003 1.4672 0.9922 1.4642 0.9925 1.4687 0.9963 1.4653 0.9923 1.5332 1.5408 1.1114 1.5372 1.1125 1.5444 1.103 1.5291 1.1069 1.1056 1.1111 1.1002 1.5378 1.5311 1.1087 1.1054 1.1048 1.1047 1.1031 1.1048 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 21 2 2 2 14 14 15 13 13 13 27 27 28 13 13 13 30 30 31 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 24 25 26 33 8 9 16 9 16 16 7 10 17 10 17 17 7 11 18 11 18 18 8 12 19 12 19 19 2 9 20 9 20 20 10 21 22 21 22 22 14 15 23 15 23 23 27 28 29 28 29 29 30 31 32 31 32 32 114.5403 115.122 107.6781 107.0573 105.8069 106.7341 106.6445 110.7576 110.2789 111.0793 109.01 109.0401 111.1561 107.3516 110.5524 109.2561 108.4546 110.0613 110.1078 111.2713 105.5305 110.5806 109.556 109.6665 108.9996 104.9088 108.5967 113.9499 109.8955 110.2592 113.0018 111.5242 103.9642 105.0559 111.5744 111.9208 110.964 111.153 106.4318 109.5254 109.5183 109.1816 110.0208 105.6477 107.1301 113.3154 110.4511 109.9948 110.1019 111.8553 110.5125 107.6307 108.304 108.3191 110.7313 110.4218 110.3126 108.4791 108.4995 108.3254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 10 13 13 13 11 11 11 24 24 24 25 25 25 26 26 26 33 33 33 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 4 4 4 7 7 7 17 17 17 5 5 5 7 7 7 18 18 18 1 1 1 8 8 8 19 19 19 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 12 19 2 9 20 1 9 20 14 15 23 8 9 16 7 10 17 7 11 18 10 21 22 4 10 17 4 10 17 4 10 17 5 11 18 5 11 18 5 11 18 1 12 19 1 12 19 1 12 19 1 2 20 1 2 20 1 2 20 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 58.6283 -178.9629 -61.0807 62.9126 -55.1724 -175.9431 71.7726 -166.4281 -44.956 81.4355 -155.9131 -38.6607 -172.2425 -51.2612 69.5343 48.876 168.3088 -71.6279 81.5346 -41.4377 -160.3206 -54.3416 67.8009 -173.4211 -62.8583 178.852 58.8764 176.3659 58.0763 -61.8993 56.1943 -62.0954 177.9291 64.2599 -172.3638 -51.3747 -177.4212 -54.0449 66.9442 -57.2674 66.1089 -172.9021 -178.9798 64.2328 -60.0787 -58.3375 -175.125 60.5635 60.645 -56.1425 179.546 174.1758 51.4189 -69.8265 51.4751 -71.2818 167.4728 -69.4483 167.7948 46.5494 59.6365 -63.449 176.8437 178.7737 55.6883 -64.019 -57.1103 179.8043 60.097 -177.7997 -58.1763 62.5965 64.1895 -176.1872 -55.4143 -59.7356 59.8877 -179.3394 59.9509 -60.2183 -179.9256 -179.5268 60.304 -59.4033 -55.3529 -175.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327863 0.000000 4.097952 4.309713 0.000000 3.634701 4.422822 2.893362 0.000000 3.683965 2.619449 3.020561 4.830542 0.000000 2.926321 4.438270 6.106845 4.103881 6.391801 0.000000 2.884016 2.951987 1.435420 2.437326 2.427311 4.963838 0.000000 2.430507 3.488282 2.345028 1.432395 3.788438 3.794944 1.544729 0.000000 2.471829 2.333157 2.437489 3.798248 1.423271 5.206336 1.545369 2.556811 0.000000 1.453591 2.846319 3.726939 2.353753 4.174956 2.430400 2.535174 1.543148 2.947143 0.000000 1.422062 1.421176 3.787710 4.180839 2.427008 4.215435 2.560773 2.919472 1.549596 2.435095 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85941 0.93668 0.90481 1.18238 1.10590 1.16307 0.34129 0.28606 0.35291 1.13230 0.85945 0.93360 0.91372 1.09858 1.21882 1.13151 0.27963 0.42336 0.32462 1.13228 0.85954 0.93925 0.91108 1.11904 0.99536 1.35029 0.39869 0.21892 0.52594 1.13228 0.85952 0.93953 0.91709 1.15823 1.17220 1.13235 0.36259 0.41350 0.36051 1.13227 0.85955 0.93943 0.90243 1.14426 1.13337 1.18960 0.34984 0.39707 0.38829 1.13230 0.85953 0.94419 0.89263 1.04059 1.16227 1.25738 0.25483 0.42211 0.45831 1.17442 0.81399 0.74454 0.54749 0.80721 0.82292 0.93056 0.06343 0.07447 0.19802 1.17440 0.81401 0.74278 0.56336 0.86362 0.88218 0.81904 0.14530 0.09209 0.04271 1.17440 0.81399 0.74371 0.56169 0.86105 0.80355 0.90371 0.11388 0.11081 0.13547 1.17444 0.81388 0.74976 0.54683 0.83432 0.89075 0.83185 0.08618 0.02954 0.07477 1.17450 0.81394 0.76568 0.50354 0.84389 0.80791 0.85665 0.08243 0.06055 0.13733 1.17436 0.81415 0.74480 0.61864 0.84136 0.80046 0.96393 0.10785 0.10064 0.23152 1.17447 0.81407 0.75172 0.50906 0.76675 0.84797 0.92614 0.00807 0.08515 0.03479 1.17421 0.81431 0.72810 0.67463 0.89651 0.91581 0.92107 0.16538 0.20018 0.20804 1.17421 0.81427 0.72773 0.68563 0.93232 0.93046 0.86711 0.23063 0.21896 0.13025 0.50991 0.23495 0.51053 0.24441 0.50926 0.22461 0.50716 0.23410 0.51766 0.25513 0.51470 0.28567 0.50870 0.24236 0.51459 0.27537 0.48384 0.15187 0.48278 0.15427 0.47293 0.17027 0.51079 0.26402 0.51524 0.26203 0.50973 0.26230 0.51080 0.25024 0.51128 0.26914 0.51235 0.27562 0.49168 0.16766 2.8158 1.8345 -0.3388 3.3777 -82.7198 -104.4908 -88.0850 -6.2912 0.5529 5.3730 9.0454 -12.7256 3.6802 -6.2912 0.5529 5.3730 9.7636 50.6283 -6.3471 4.1523 -2.3613 1.0541 -2.9574 8.9526 3.4020 -3.1316 -2172.8787 -1815.2623 -472.5287 2.4202 -0.3165 -110.5129 -0.8278 10.4224 -41.5932 -623.8708 -437.8389 -314.2691 6.3631 3.9928 -9.4805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431459 0.000000 4.214620 4.320073 0.000000 3.739337 4.642715 2.872154 0.000000 3.772969 2.735180 2.953677 4.937477 0.000000 2.813306 4.547247 6.208375 4.316491 6.457202 0.000000 2.890459 2.971748 1.467225 2.472869 2.467264 4.967241 0.000000 2.471736 3.599457 2.406679 1.464227 3.825759 3.854538 1.533191 0.000000 2.483217 2.382590 2.475772 3.833144 1.468727 5.153775 1.540843 2.534601 0.000000 1.498775 3.003020 3.770279 2.418578 4.275686 2.467442 2.503640 1.537209 2.949075 0.000000 1.458822 1.456966 3.831980 4.277881 2.487558 4.167752 2.536179 2.941439 1.544353 2.488111 0.000000 2.400746 4.347165 4.974559 2.989972 5.731297 1.465277 3.895235 2.570862 4.336224 1.529059 3.755752 0.000000 3.099008 1.500263 5.807599 5.797878 4.052897 4.598675 4.423468 4.813186 3.772653 3.838100 2.495900 4.868521 0.000000 4.102721 2.489061 6.608513 7.077675 4.259926 5.871973 5.355928 5.954154 4.350991 5.124377 3.202776 6.163080 1.537819 0.000000 4.179676 2.415429 6.401964 6.110560 4.939874 5.088286 5.053234 5.440417 4.779682 4.465186 3.724925 5.439844 1.531129 2.563808 0.000000 3.285376 2.672177 2.125639 2.691904 2.690561 5.109637 1.111410 2.167028 2.174115 2.748323 2.819237 4.201633 4.076046 5.113523 4.395116 0.000000 2.727807 4.289554 2.621472 2.127305 4.133795 4.155665 2.160621 1.112524 2.775394 2.184948 3.298809 2.804797 5.475716 6.473407 6.298324 3.079772 0.000000 2.817334 3.343318 2.662255 4.187187 2.059471 5.476401 2.174563 2.832178 1.103045 3.412649 2.179068 4.574095 4.606074 5.034730 5.753098 3.084856 2.618620 0.000000 2.128330 2.679878 4.089250 2.666589 4.403553 2.710067 2.748046 2.178634 3.316344 1.106936 2.748709 2.176119 3.395946 4.837344 3.675362 2.525439 3.101667 4.046700 0.000000 2.032002 2.128342 4.653554 5.285369 2.856021 4.651772 3.502193 3.886630 2.209603 3.382621 1.105634 4.429229 2.679154 2.885644 4.137464 3.868374 4.026349 2.467124 3.730500 0.000000 2.657851 4.928693 5.072233 3.353977 5.934373 2.134583 4.172765 2.790038 4.473657 2.169810 4.036178 1.111056 5.521617 6.663942 6.294957 4.728665 2.563158 4.437617 3.092745 4.548431 0.000000 3.373564 5.037031 5.187973 2.691801 6.366626 2.066294 4.260412 2.850670 5.014945 2.161629 4.613358 1.100219 5.605712 6.995443 5.943178 4.446898 3.192636 5.307609 2.505632 5.398528 1.802277 0.000000 2.665773 2.111842 6.120078 5.728155 4.663627 3.741554 4.678269 4.725315 4.063545 3.502536 2.580666 4.239667 1.108707 2.187600 2.175893 4.488747 5.289105 4.748189 3.201401 2.670609 4.858497 5.052697 0.000000 4.727420 4.410005 0.992170 3.802458 2.519052 6.949025 2.005312 3.267582 2.573402 4.488776 4.047714 5.800286 5.906979 6.525547 6.499201 2.435123 3.492450 2.794780 4.711802 4.767131 5.920744 6.079488 6.368716 0.000000 4.444862 5.142643 2.407953 0.992541 4.943666 5.289903 2.547617 1.995418 4.011913 3.268169 4.769336 3.932322 6.423089 7.616609 6.735787 2.818449 2.442842 4.289243 3.511124 5.763606 4.166689 3.643324 6.469293 3.326222 0.000000 3.855046 2.185705 3.512075 5.144910 0.996344 6.395152 2.785041 4.123991 1.986728 4.326336 2.492668 5.825500 3.410026 3.623580 4.127368 2.618974 4.641001 2.847864 4.214038 2.927286 6.195765 6.435488 4.191465 3.112997 5.242365 0.000000 4.840284 3.449735 7.667086 7.934429 5.364185 6.217476 6.371930 6.848818 5.403475 5.864106 4.150298 6.735201 2.180688 1.105437 2.855352 6.100317 7.368279 6.052447 5.532057 3.764607 7.261827 7.567263 2.526551 7.616645 8.539403 4.719280 0.000000 3.893792 2.753036 6.467676 7.138373 4.007538 5.935804 5.289479 5.871731 4.055449 5.136483 2.947814 6.140336 2.202398 1.104845 3.526276 5.273087 6.210300 4.525784 5.086219 2.280655 6.462855 7.072186 2.553638 6.374665 7.645455 3.599984 1.783959 0.000000 4.797465 2.767947 6.611870 7.390778 4.070038 6.728246 5.486616 6.325766 4.514887 5.693052 3.677468 6.883812 2.185375 1.104710 2.793138 5.131601 6.903333 5.269732 5.324935 3.473788 7.415127 7.648906 3.105805 6.379233 7.820865 3.303243 1.791487 1.791177 0.000000 4.017436 2.658995 6.145169 5.425539 5.210270 4.492072 4.789474 4.965515 4.835008 3.945653 3.860780 4.813411 2.181036 3.517788 1.103091 4.066151 5.905749 5.824883 3.000818 4.490444 5.775190 5.158678 2.494186 6.377393 6.104720 4.474957 3.849816 4.363737 3.811743 0.000000 4.820225 2.657344 6.331522 6.390436 4.731198 6.016023 5.119406 5.773276 4.876024 5.045805 4.100489 6.189230 2.178398 2.827493 1.104797 4.336407 6.673621 5.911636 4.229209 4.547001 7.032860 6.637327 3.094949 6.282539 6.883090 3.804775 3.241934 3.822496 2.605793 1.791630 0.000000 4.946574 3.396079 7.490006 7.077471 5.930129 5.513211 6.121061 6.417634 5.776970 5.312842 4.599372 6.105283 2.177017 2.818775 1.104805 5.490382 7.241561 6.699907 4.541154 4.846690 6.964612 6.616576 2.549528 7.591402 7.753496 5.112768 2.664352 3.847463 3.126829 1.791866 1.791287 0.000000 2.352982 4.124146 6.246630 4.773651 6.079005 0.992348 4.939678 4.018950 4.824581 2.577007 3.654798 1.992268 4.037075 5.161163 4.753107 5.137754 4.247913 5.107732 2.898469 3.946567 2.421477 2.874374 3.082689 6.898398 5.704944 6.014932 5.470559 5.132235 6.088752 4.359918 5.716570 5.132511 0.000000 0.6452246 0.4812674 0.3248477 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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 24648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.86D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 182 182 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -803.759123150631 -803.813157178538 -0.054034027907 -804.065186677117 -0.252029498579 -804.077742733484 -0.012556056367 -804.081869399036 -0.004126665552 -804.082022931802 -0.000153532766 -804.082032414255 -0.000009482453 -804.082114273072 -0.000081858817 -804.082114397968 -0.000000124896 -804.082114607581 -0.000000209612 -804.082114672494 -0.000000064913 -804.082114676973 -0.000000004479 -804.082114677281 -0.000000000309 -804.082114677289 -0.000000000008 -804.082114677295 -0.000000000006 -804.082114677 15 8.010846994448e+02 -4.250705057906e+03 1.463046414314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10781395e+00 7.21733229e-01 -1.33277849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001271392 -0.012243728 -0.025368610 0.003185684 0.010294166 0.014527630 -0.019467202 0.014956974 0.002062082 -0.014466691 -0.009041267 0.019257671 0.013371296 0.030492473 0.009431372 0.014866067 -0.022903387 0.002699137 0.000672106 -0.011569954 -0.015450366 0.013093425 -0.001254392 0.006042122 -0.000506183 -0.008073864 -0.009965421 -0.016648643 0.001399768 -0.003458888 -0.006279885 0.005311059 -0.006797262 -0.010655902 0.000582732 0.015326454 0.000435225 -0.000396625 0.005276080 0.007079682 0.000425468 -0.004425975 0.002422537 -0.007820557 0.004808618 0.004195930 -0.007045307 -0.004894235 0.008451412 0.003102147 -0.003584294 -0.000490184 -0.009439605 0.005800492 -0.008672075 -0.000829894 -0.001290548 -0.000879285 0.006351571 0.001786545 -0.004184945 0.007768769 -0.000935024 0.001837151 0.007241782 -0.004242057 0.003638737 0.000354655 0.002263047 0.001530773 0.004315107 0.001384333 -0.001351677 0.001814155 0.000000194 -0.002433657 -0.003925103 -0.003146262 0.004195359 -0.004412254 0.000000324 -0.001423223 0.000090983 -0.006416291 -0.001017947 0.003029399 0.004284150 -0.003141038 -0.002339242 -0.000282403 0.001918814 0.005625184 -0.000527330 0.004855969 -0.003991030 -0.000165749 0.004596980 0.002129815 -0.003999536 0.030492473 0.008367816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.099732953012 -804.099763698520 -0.000030745508 -804.099681047139 0.000082651381 -804.099678985548 0.000002061591 -804.099681846285 -0.000002860737 -804.099681839278 0.000000007007 -804.099681870405 -0.000000031127 -804.099681871255 -0.000000000850 -804.099681871275 -0.000000000020 -804.099681871268 0.000000000007 -804.099681871 10 8.004373476882e+02 -4.212629130234e+03 1.444260122212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791162 -18.790312 -18.775826 -18.772119 -18.763917 -18.752358 -10.015837 -9.969787 -9.968991 -9.961948 -9.961554 -9.959477 -9.940285 -9.903223 -9.898215 -0.990222 -0.953347 -0.944522 -0.929887 -0.924478 -0.915772 -0.734937 -0.726530 -0.700269 -0.639240 -0.630370 -0.589740 -0.566505 -0.555041 -0.518468 -0.490605 -0.486508 -0.472767 -0.460288 -0.444075 -0.435635 -0.420382 -0.414251 -0.397332 -0.392398 -0.381354 -0.373717 -0.360740 -0.357115 -0.352727 -0.345837 -0.334779 -0.327870 -0.325055 -0.304515 -0.301895 -0.296384 -0.277525 -0.270310 -0.253634 -0.246835 -0.242029 -0.227358 -0.220330 -0.214686 0.001879 0.031407 0.046908 0.056798 0.070128 0.076938 0.079601 0.095614 0.100273 0.103653 0.105416 0.111720 0.115616 0.124669 0.126268 0.137174 0.145243 0.146977 0.152472 0.160141 0.163688 0.167513 0.175140 0.179747 0.184547 0.193823 0.202226 0.205240 0.216663 0.223291 0.240351 0.243431 0.260471 0.268003 0.276838 0.290008 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2.478167 2.598019 2.669799 2.636612 1.616570 1.781944 1.707810 1.417834 1.683965 1.811099 1.722453 1.471132 1.342870 1.540246 1.470714 1.471061 1.391632 1.667507 1.682287 1.615672 1.195861 1.342432 1.595667 1.407933 1.448551 1.385718 1.362687 1.386086 1.428560 1.629251 1.439306 1.607198 2.175981 1.978840 2.063049 2.149498 2.141476 2.225878 2.260916 2.355615 2.258156 2.299984 2.242174 2.081542 2.015332 1.740387 1.891386 1.450365 1.752834 1.296850 1.702099 1.465064 1.838337 1.369193 1.742863 1.675876 1.417328 1.531410 1.779910 1.403693 1.281949 1.453096 1.668801 1.499949 1.641005 1.559610 1.172519 1.571344 1.204825 1.991038 1.753492 2.032558 1.912033 1.876345 1.994809 1.995830 1.638430 1.558683 1.897074 1.439398 1.792532 1.196074 1.458805 1.890409 1.641978 1.681995 2.377616 1.829116 1.901606 2.153071 1.889757 2.166777 2.209524 2.263068 2.335443 2.349681 2.166514 2.030511 1.962616 2.151540 2.076304 1.979448 2.078227 2.392903 2.459171 2.476934 2.469946 2.601438 2.709210 2.675696 2.876139 2.761936 2.793208 2.911750 2.753590 2.928120 2.833714 2.809086 3.010506 2.795946 2.993220 2.933099 2.906780 2.913655 2.953518 2.991426 2.690719 2.839861 2.786401 2.741422 2.666556 2.818273 2.902620 2.767846 2.805769 2.634526 2.760567 2.884151 2.763694 2.791930 2.775117 3.025188 2.813691 2.918618 3.058596 3.102854 3.399029 3.289195 4.617172 5.224547 4.642300 4.976632 5.091386 5.196493 57.414117 57.412970 57.410444 57.404219 57.386954 57.388661 57.389892 57.376938 57.388040 105.853735 105.850259 105.844976 105.844451 105.845307 105.844705 8.004373476882D+02 PT2018.200S Sat Oct 7 18:56:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264814 -0.315572 -0.450378 -0.447811 -0.436114 -0.424120 -0.177061 -0.139500 -0.222250 -0.032306 -0.046423 -0.397710 0.081809 -0.698227 -0.711566 0.255141 0.245053 0.266127 0.258730 0.227203 0.199634 0.248940 0.210036 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79116 -18.79031 -18.77583 -18.77212 -18.76392 -18.75236 -10.01584 -9.96979 -9.96899 -9.96195 -9.96155 -9.95948 -9.94029 -9.90322 -9.89821 -0.99022 -0.95335 -0.94452 -0.92989 -0.92448 -0.91577 -0.73494 -0.72653 -0.70027 -0.63924 -0.63037 -0.58974 -0.56651 -0.55504 -0.51847 -0.49060 -0.48651 -0.47277 -0.46029 -0.44407 -0.43563 -0.42038 -0.41425 -0.39733 -0.39240 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85933 0.94287 0.91947 1.15053 1.09918 1.15873 0.33918 0.31366 0.37188 1.13239 0.85938 0.93882 0.92774 1.06219 1.22865 1.12124 0.27409 0.43821 0.33717 1.13232 0.85950 0.94090 0.92257 1.11215 0.98381 1.34869 0.40869 0.22893 0.52711 1.13234 0.85946 0.94255 0.92888 1.14278 1.14192 1.15618 0.36723 0.39758 0.39411 1.13236 0.85945 0.94518 0.92153 1.13113 1.09139 1.21246 0.34931 0.38869 0.41510 1.13236 0.85948 0.94783 0.90690 1.04796 1.13943 1.24666 0.28657 0.42863 0.44287 1.17441 0.81399 0.74082 0.54233 0.81954 0.80876 0.93140 0.08189 0.05767 0.18233 1.17441 0.81402 0.74136 0.55003 0.83425 0.88514 0.84219 0.10280 0.08000 0.06900 1.17441 0.81398 0.74181 0.56514 0.86573 0.77195 0.92342 0.10768 0.07064 0.17728 1.17445 0.81391 0.74928 0.54125 0.81684 0.89421 0.83648 0.08943 0.02074 0.09739 1.17457 0.81394 0.76297 0.53087 0.84402 0.79093 0.84671 0.08662 0.07760 0.13028 1.17438 0.81416 0.74288 0.62277 0.82833 0.80762 0.96160 0.08583 0.10030 0.23113 1.17451 0.81408 0.75027 0.52333 0.74628 0.85255 0.92302 0.00989 0.09173 0.04167 1.17424 0.81434 0.72740 0.68018 0.88982 0.90871 0.91605 0.16127 0.19063 0.21029 1.17423 0.81430 0.72672 0.69189 0.92608 0.92503 0.86610 0.21790 0.21479 0.13263 0.51098 0.24505 0.51150 0.26878 0.51420 0.21567 0.51111 0.23774 0.51727 0.25295 0.51269 0.29725 0.51211 0.23544 0.51639 0.27162 0.47794 0.15598 0.47856 0.15492 0.47497 0.16934 0.50733 0.27319 0.51116 0.26801 0.50829 0.27066 0.50901 0.25328 0.50843 0.27385 0.50798 0.28270 0.48468 0.16901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287225 -0.319881 -0.464675 -0.463044 -0.446591 -0.438691 -0.153130 -0.093205 -0.212053 -0.033983 -0.058509 -0.369004 0.072665 -0.672937 -0.689679 0.243970 0.219711 0.270128 0.251145 0.229784 0.190064 0.252448 0.211997 0.366079 0.366520 0.355686 0.219478 0.220826 0.221043 0.237709 0.217723 0.209317 0.346311 0.00000 1.31809003e+00 7.60136009e-01 -1.17719324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3503 1.9321 -0.2992 3.8790 -83.7450 -106.8835 -88.6870 -4.7840 1.4379 3.5246 9.3602 -13.7783 4.4181 -4.7840 1.4379 3.5246 28.0458 57.5681 -7.9995 8.3851 -1.8150 -3.4959 -0.0107 7.7570 13.7972 -1.1414 -2352.4769 -1884.0110 -468.1210 -31.1659 0.0092 -91.8618 -20.6759 -0.9239 -45.2682 -662.4170 -471.9286 -325.3259 6.0203 -5.3067 -15.5655 0 -804.0996819 4.401E-9 1.885E-5 6.9590663,-10.2438497,3.2847833,-3.5567856,1.0690795,2.620438 C01 [X(C9H18O6)] 1.31809 0.760136 -0.1177193 @ -0.000004424 -0.000022115 -0.000000975 0.000002414 0.000014704 0.000026670 -0.000010677 0.000007120 -0.000017359 0.000004241 -0.000007289 -0.000008297 0.000019629 0.000063714 0.000030622 0.000036762 0.000017175 -0.000005519 0.000013711 0.000010446 0.000036731 -0.000015200 0.000019503 -0.000019028 -0.000040164 -0.000087272 0.000003341 -0.000007485 -0.000011999 0.000001388 -0.000006512 0.000029434 -0.000049669 -0.000015507 0.000013181 0.000001373 0.000018451 -0.000039337 -0.000023482 -0.000006099 0.000015428 0.000032899 -0.000017229 0.000035617 0.000013094 -0.000011094 0.000014408 -0.000024075 0.000002899 0.000007341 0.000001861 0.000020370 0.000007357 -0.000002067 -0.000008729 -0.000006434 -0.000005439 0.000010853 -0.000005639 0.000002462 0.000006453 0.000010688 0.000000660 -0.000007051 -0.000008183 -0.000014864 0.000007004 0.000000202 0.000013493 0.000002324 -0.000003290 -0.000001625 0.000002069 -0.000002224 -0.000017390 0.000011398 -0.000007704 -0.000008234 -0.000004209 -0.000009201 -0.000000015 0.000004769 0.000003621 0.000016151 0.000007109 -0.000015917 0.000006157 -0.000003437 -0.000004140 0.000004968 -0.000000339 -0.000011142 0.000004657 -0.000007559 -0.000009470 0.000009336 -0.000004739 -0.000018581 -0.000007827 204.09269999999992 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000179451 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8539.inp" -scrdir="/scratch/" chk=000179451-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 000179451 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000639 0.000130 0.091849 0.029963 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.902848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.8319573605 186 432 186 60 60 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431459 0.000000 4.214619 4.320073 0.000000 3.739336 4.642715 2.872155 0.000000 3.772969 2.735180 2.953677 4.937478 0.000000 2.813306 4.547246 6.208375 4.316491 6.457202 0.000000 2.890459 2.971748 1.467224 2.472869 2.467264 4.967241 0.000000 2.471736 3.599457 2.406679 1.464227 3.825759 3.854538 1.533192 0.000000 2.483217 2.382590 2.475772 3.833144 1.468728 5.153774 1.540842 2.534600 0.000000 1.498775 3.003020 3.770279 2.418578 4.275686 2.467442 2.503641 1.537210 2.949075 0.000000 1.458822 1.456965 3.831980 4.277881 2.487558 4.167751 2.536179 2.941439 1.544353 2.488111 0.000000 2.400746 4.347165 4.974559 2.989971 5.731298 1.465277 3.895235 2.570862 4.336224 1.529058 3.755752 0.000000 3.099008 1.500263 5.807599 5.797878 4.052897 4.598675 4.423468 4.813187 3.772653 3.838100 2.495900 4.868521 0.000000 4.102722 2.489062 6.608514 7.077676 4.259927 5.871973 5.355929 5.954155 4.350991 5.124377 3.202777 6.163080 1.537819 0.000000 4.179676 2.415429 6.401964 6.110560 4.939874 5.088286 5.053235 5.440418 4.779682 4.465186 3.724926 5.439844 1.531130 2.563807 0.000000 3.285376 2.672176 2.125639 2.691904 2.690561 5.109636 1.111411 2.167028 2.174115 2.748323 2.819237 4.201632 4.076046 5.113523 4.395116 0.000000 2.727807 4.289554 2.621472 2.127305 4.133795 4.155666 2.160621 1.112524 2.775394 2.184948 3.298809 2.804798 5.475716 6.473408 6.298324 3.079772 0.000000 2.817334 3.343318 2.662255 4.187188 2.059470 5.476402 2.174563 2.832179 1.103045 3.412650 2.179067 4.574096 4.606074 5.034730 5.753099 3.084857 2.618621 0.000000 2.128330 2.679878 4.089250 2.666590 4.403554 2.710067 2.748047 2.178635 3.316343 1.106936 2.748709 2.176119 3.395946 4.837344 3.675361 2.525439 3.101668 4.046701 0.000000 2.032002 2.128341 4.653554 5.285369 2.856022 4.651771 3.502193 3.886630 2.209603 3.382621 1.105634 4.429229 2.679153 2.885644 4.137464 3.868373 4.026350 2.467124 3.730499 0.000000 2.657851 4.928693 5.072232 3.353976 5.934373 2.134583 4.172765 2.790038 4.473656 2.169810 4.036178 1.111057 5.521617 6.663943 6.294958 4.728664 2.563158 4.437618 3.092745 4.548431 0.000000 3.373564 5.037031 5.187973 2.691801 6.366626 2.066294 4.260412 2.850671 5.014944 2.161628 4.613358 1.100218 5.605712 6.995443 5.943178 4.446898 3.192636 5.307610 2.505632 5.398528 1.802277 0.000000 2.665774 2.111842 6.120078 5.728154 4.663627 3.741554 4.678270 4.725315 4.063545 3.502536 2.580666 4.239667 1.108707 2.187600 2.175892 4.488746 5.289106 4.748189 3.201400 2.670609 4.858497 5.052697 0.000000 4.727420 4.410004 0.992171 3.802458 2.519051 6.949025 2.005311 3.267582 2.573402 4.488776 4.047714 5.800286 5.906979 6.525547 6.499201 2.435124 3.492450 2.794780 4.711802 4.767131 5.920744 6.079488 6.368716 0.000000 4.444861 5.142643 2.407953 0.992541 4.943666 5.289904 2.547617 1.995418 4.011913 3.268169 4.769336 3.932322 6.423089 7.616610 6.735787 2.818449 2.442842 4.289244 3.511124 5.763606 4.166688 3.643324 6.469293 3.326223 0.000000 3.855047 2.185705 3.512075 5.144911 0.996344 6.395152 2.785041 4.123992 1.986729 4.326337 2.492668 5.825501 3.410025 3.623580 4.127368 2.618975 4.641001 2.847864 4.214038 2.927286 6.195766 6.435488 4.191465 3.112998 5.242366 0.000000 4.840284 3.449735 7.667085 7.934429 5.364185 6.217475 6.371931 6.848819 5.403475 5.864106 4.150298 6.735201 2.180688 1.105437 2.855352 6.100316 7.368279 6.052446 5.532056 3.764606 7.261827 7.567262 2.526551 7.616644 8.539403 4.719280 0.000000 3.893792 2.753035 6.467676 7.138373 4.007538 5.935803 5.289479 5.871731 4.055448 5.136483 2.947814 6.140336 2.202398 1.104845 3.526275 5.273087 6.210300 4.525783 5.086219 2.280655 6.462855 7.072185 2.553637 6.374664 7.645455 3.599984 1.783959 0.000000 4.797465 2.767948 6.611870 7.390778 4.070039 6.728246 5.486616 6.325766 4.514887 5.693053 3.677469 6.883812 2.185375 1.104710 2.793137 5.131601 6.903333 5.269731 5.324934 3.473789 7.415127 7.648906 3.105805 6.379232 7.820865 3.303243 1.791488 1.791177 0.000000 4.017436 2.658996 6.145169 5.425539 5.210271 4.492071 4.789474 4.965515 4.835008 3.945653 3.860780 4.813411 2.181036 3.517788 1.103092 4.066151 5.905749 5.824883 3.000818 4.490443 5.775189 5.158677 2.494186 6.377393 6.104719 4.474958 3.849817 4.363737 3.811743 0.000000 4.820225 2.657344 6.331522 6.390436 4.731198 6.016022 5.119406 5.773277 4.876024 5.045805 4.100489 6.189230 2.178398 2.827493 1.104796 4.336407 6.673621 5.911636 4.229209 4.547001 7.032859 6.637327 3.094948 6.282539 6.883090 3.804775 3.241934 3.822495 2.605793 1.791630 0.000000 4.946574 3.396080 7.490006 7.077471 5.930129 5.513210 6.121061 6.417635 5.776970 5.312842 4.599372 6.105283 2.177017 2.818774 1.104805 5.490382 7.241561 6.699907 4.541153 4.846689 6.964612 6.616575 2.549528 7.591402 7.753496 5.112768 2.664352 3.847463 3.126829 1.791867 1.791286 0.000000 2.352982 4.124146 6.246630 4.773651 6.079006 0.992347 4.939678 4.018950 4.824581 2.577006 3.654798 1.992268 4.037076 5.161164 4.753108 5.137753 4.247914 5.107732 2.898469 3.946567 2.421477 2.874374 3.082689 6.898398 5.704944 6.014932 5.470559 5.132235 6.088752 4.359917 5.716570 5.132511 0.000000 C9H18O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:14,15,12,13,10,8,7,9,11,6,4,3,5,2,1/E:(1,2)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s13;s7;s8;s9;s10;s11;s12;s12;s13;s3;s4;s5;s14;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6452246 0.4812673 0.3248477 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 24648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.86D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -803.796489482503 -803.839874642560 -0.043385160058 -804.079341509080 -0.239466866519 -804.095050738611 -0.015709229531 -804.099459461957 -0.004408723346 -804.099738315917 -0.000278853960 -804.099752734963 -0.000014419047 -804.099755249504 -0.000002514540 -804.099649550932 0.000105698572 -804.099649896234 -0.000000345301 -804.099649856762 0.000000039472 -804.099649980118 -0.000000123356 -804.099649982496 -0.000000002377 -804.099649982634 -0.000000000138 -804.099649982665 -0.000000000031 -804.099649983 15 8.004375130365e+02 -4.212629177682e+03 1.444260057302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 1.07D+02 1.68D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 1.72D+01 4.81D-01. 99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 5.28D-02 2.07D-02. 99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 1.88D-05 3.32D-04. 57 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 1.27D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 8.70D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.521 -0.404 120.246 1.679 2.292 97.780 190.599 -0.491 187.114 3.139 1.972 165.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1833.300S Sat Oct 7 19:04:59 2017 -18.79115 -18.79031 -18.77583 -18.77212 -18.76391 -18.75236 -10.01585 -9.96978 -9.96899 -9.96194 -9.96155 -9.95948 -9.94028 -9.90323 -9.89822 -0.99022 -0.95335 -0.94452 -0.92989 -0.92448 -0.91577 -0.73494 -0.72653 -0.70027 -0.63924 -0.63037 -0.58974 -0.56651 -0.55504 -0.51847 -0.49061 -0.48651 -0.47276 -0.46028 -0.44407 -0.43564 -0.42038 -0.41425 -0.39733 -0.39240 -0.38136 -0.37371 -0.36074 -0.35712 -0.35273 -0.34584 -0.33478 -0.32787 -0.32506 -0.30451 -0.30189 -0.29638 -0.27753 -0.27031 -0.25364 -0.24684 -0.24203 -0.22736 -0.22033 -0.21468 0.00188 0.03141 0.04691 0.05678 0.07012 0.07694 0.07960 0.09562 0.10028 0.10366 0.10541 0.11172 0.11561 0.12466 0.12627 0.13716 0.14524 0.14697 0.15246 0.16013 0.16369 0.16750 0.17514 0.17975 0.18455 0.19382 0.20223 0.20524 0.21666 0.22329 0.24035 0.24344 0.26047 0.26800 0.27684 0.28999 0.30380 0.31345 0.31933 0.32358 0.33433 0.34176 0.34246 0.36214 0.37570 0.38638 0.38876 0.39870 0.40171 0.40368 0.42498 0.43978 0.45643 0.47038 0.49076 0.50808 0.52742 0.55113 0.56019 0.58300 0.61444 0.65847 0.66282 0.67250 0.68570 0.73638 0.78102 0.80299 0.80666 0.81753 0.82228 0.83958 0.84367 0.86474 0.87934 0.89137 0.90093 0.91693 0.92926 0.94626 0.96820 0.97964 0.98422 1.00216 1.01247 1.02438 1.03571 1.05183 1.06408 1.07505 1.08317 1.09522 1.11394 1.11673 1.14294 1.16708 1.18757 1.19669 1.24185 1.26250 1.27211 1.30322 1.33105 1.38360 1.48292 1.65973 1.68613 1.69490 1.74867 1.76279 1.86010 22.39262 22.46542 22.51868 22.54366 22.60850 22.61517 22.62256 22.63623 22.66114 41.46537 41.49655 41.51113 41.53237 41.53961 41.57389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287285 -0.319772 -0.464689 -0.462993 -0.446607 -0.438702 -0.152985 -0.093517 -0.211608 -0.033655 -0.059172 -0.368997 0.072779 -0.673019 -0.689660 0.243897 0.219746 0.269991 0.251088 0.229969 0.190065 0.252457 0.211953 0.366084 0.366495 0.355703 0.219489 0.220857 0.221052 0.237692 0.217719 0.209323 0.346302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O C C C C C C C C C -0.287285 -0.319772 -0.098605 -0.096498 -0.090904 -0.092400 0.090913 0.126228 0.058383 0.217434 0.170797 0.073525 0.284732 -0.011621 -0.024927 0.00000 -1.33465156e+00 -7.19230434e-01 -1.75861838e-01 1.33521183e+02 -4.04063287e-01 1.20246301e+02 1.67865977e+00 2.29152943e+00 9.77803471e+01 -16.0437 -9.9212 -8.7211 -0.0012 -0.0011 -0.0007 17.6183 44.2241 49.9746 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 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|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 10.2012 44.0426 49.7821 91.1759 111.7504 116.2860 149.5898 175.4741 178.7653 202.7281 218.6619 232.9300 236.3967 286.1561 315.2703 360.0133 372.6950 386.5258 402.9275 415.7142 426.8529 430.1475 441.3813 457.1876 509.7344 538.4554 550.1006 566.8956 614.1554 697.1638 789.0451 824.0758 869.9315 918.8070 927.1417 934.5727 940.0037 959.4072 966.8323 991.1452 1008.3059 1027.6490 1048.4379 1056.5863 1065.8257 1107.4897 1112.5204 1127.4714 1151.6653 1177.7420 1183.0717 1193.0656 1220.1553 1231.6389 1261.6151 1279.8693 1288.3152 1297.9813 1308.0511 1314.2326 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