Gaussian 09 GINC-KIMIK2027 CBGUSER 000185330 EM64L-G09RevD.01 10-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 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31273.inp" -scrdir="/scratch/" chk=000185330.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 000185330 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 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 15 16 17 17 17 18 18 18 19 19 19 4 5 11 12 14 19 7 8 9 6 13 10 14 10 20 21 22 23 24 25 26 27 15 17 28 13 16 29 16 18 30 31 32 33 34 35 36 37 38 39 40 41 1.5022 1.3498 1.4779 1.3619 1.3713 1.4507 1.4982 1.5268 1.5268 1.4152 1.4075 1.4479 1.4177 1.3415 1.0856 1.0941 1.0975 1.0976 1.0975 1.094 1.0977 1.0922 1.5334 1.5201 1.1109 1.3972 1.414 1.0821 1.393 1.5243 1.1123 1.1069 1.0818 1.0979 1.0994 1.0951 1.0988 1.0956 1.0961 1.0941 1.0941 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 11 14 1 1 1 7 7 8 1 1 6 5 5 10 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 6 6 7 2 2 2 15 15 17 2 2 13 5 5 12 3 3 6 11 11 11 18 18 30 12 12 14 11 11 11 33 33 34 15 15 15 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 12 19 7 8 9 8 9 9 6 13 13 10 14 14 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 15 17 28 17 28 28 13 16 16 12 29 29 6 16 16 18 30 31 30 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.3373 120.0247 118.0831 113.6669 102.2174 102.274 112.3033 112.2818 113.3072 122.5784 114.8891 122.5324 118.8175 117.1044 124.0781 123.001 114.5891 122.4099 111.6538 110.9917 110.9874 108.1709 107.8838 106.9656 111.0011 111.6656 110.9796 108.1828 106.9457 107.8772 120.5973 116.8561 122.5466 101.7948 107.8819 108.3305 113.4892 112.4766 112.1279 124.876 112.6126 122.5088 117.543 119.2793 123.1763 113.1313 124.5427 122.326 112.0557 108.6909 109.8876 109.7467 110.3387 105.9228 117.9853 118.7441 123.2706 111.5398 111.3736 111.8031 106.3646 107.9197 107.5786 111.0615 112.0714 111.1923 107.5418 107.2771 107.4694 110.1654 110.1572 101.7491 111.8531 111.2364 111.2412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 5 4 4 12 12 12 11 11 19 19 14 14 14 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 13 13 1 1 6 6 5 5 14 14 5 5 10 10 4 4 20 20 2 2 2 17 17 17 28 28 28 2 2 2 15 15 15 28 28 28 2 2 16 16 2 2 13 13 3 3 6 6 11 11 11 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 5 5 11 11 11 12 12 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 7 8 9 6 13 15 17 28 13 16 6 16 39 40 41 10 20 10 20 10 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 14 10 14 12 29 12 29 7 27 7 27 3 16 3 16 6 27 6 27 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 33 34 35 5 29 5 29 14 32 14 32 12 32 12 32 36 37 38 36 37 38 36 37 38 -0.4664 -121.7222 120.7999 0.2988 -179.7969 159.9258 -80.3903 41.2005 -2.724 177.8556 -179.9676 0.0816 61.8543 -62.0092 179.9215 0.3579 -179.6854 115.795 -64.2483 -115.1368 64.82 -167.7755 -46.9973 71.8148 70.033 -169.1888 -50.3767 -58.4993 62.2789 -178.909 47.0749 167.8828 -71.7133 169.2904 -69.9016 50.5023 -62.1662 58.6417 179.0456 0.0188 -179.9816 -179.8782 0.1214 179.9984 0.4148 -0.0972 -179.6808 -0.1348 179.8491 179.8656 -0.1505 179.9476 -0.1003 -0.0527 179.8993 -0.0744 179.9426 179.9722 -0.0108 -85.8291 35.6308 151.1215 158.5275 -80.0127 35.478 29.8982 151.3581 -93.1512 -57.4601 61.2091 -178.4021 54.5274 173.1966 -66.4145 -176.665 -57.9958 62.3931 -179.3162 0.2499 0.0493 179.6154 179.4062 -0.5737 -0.0299 179.9902 -179.997 -0.0181 0.0565 -179.9646 56.877 -63.4322 176.2602 -63.974 175.7167 55.4091 179.6713 59.3621 -60.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11074 LenP2D= 35123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00259 0.00357 0.00383 0.00408 0.00467 0.01011 0.01308 0.01490 0.01727 0.01833 0.01926 0.01968 0.02009 0.02014 0.02053 0.02060 0.02069 0.02077 0.02210 0.02286 0.03527 0.03622 0.04123 0.04706 0.04794 0.05258 0.05459 0.05563 0.05620 0.05630 0.05637 0.05674 0.05700 0.05773 0.06658 0.07984 0.08156 0.08511 0.09951 0.10584 0.12176 0.14333 0.14496 0.15345 0.15780 0.15895 0.15954 0.15992 0.15995 0.15998 0.15999 0.16000 0.16009 0.16010 0.16018 0.16024 0.16063 0.16085 0.16169 0.16263 0.16632 0.17254 0.17868 0.19915 0.20878 0.21818 0.22361 0.23442 0.23778 0.24216 0.24960 0.25335 0.27101 0.29250 0.29778 0.29982 0.30129 0.30502 0.31059 0.31663 0.32442 0.32745 0.32865 0.33563 0.33726 0.33911 0.33925 0.33956 0.33979 0.33984 0.34038 0.34105 0.34182 0.34229 0.34309 0.34348 0.34354 0.34390 0.34486 0.34663 0.35350 0.35583 0.36316 0.37168 0.38264 0.39310 0.40194 0.41634 0.42742 0.43049 0.45658 0.46867 0.49763 0.52823 0.55844 0.57560 RFO step: Lambda=-3.51339224D-07. 1 2 3 0.00228587 0.00000334 0.00000000 0.00000309 0.00000141 0.00000141 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.87063 2.64795 2.81868 2.64818 2.65474 2.76590 2.87802 2.90344 2.92435 2.68586 2.66698 2.76126 2.69648 2.57802 2.07131 2.08823 2.08559 2.08414 2.08822 2.08888 2.08607 2.06696 2.90679 2.90622 2.09841 2.67237 2.68317 2.06276 2.66117 2.91413 2.09251 2.09387 2.06330 2.08748 2.08476 2.08932 2.08540 2.09128 2.08826 2.09232 2.09249 2.07877 2.05639 2.08862 2.05148 1.92510 1.81049 1.86878 1.96307 1.93716 1.95286 2.10780 2.03436 2.13871 2.07112 2.04835 2.16030 2.11287 2.04475 2.12482 1.92226 1.92316 1.92840 1.89541 1.89827 1.89566 1.92617 1.92343 1.92679 1.89889 1.90173 1.88605 2.10074 2.05961 2.12243 1.83588 1.91960 1.89111 1.97267 1.90580 1.93478 2.17660 1.99344 2.11289 2.06490 2.06655 2.15173 2.00576 2.15723 2.12016 1.97782 1.88719 1.88296 1.92227 1.92320 1.86650 2.08112 2.05932 2.14274 1.92058 1.94993 1.92375 1.88822 1.89163 1.88829 1.92661 1.94019 1.93944 1.88401 1.89009 1.88155 1.94098 1.94209 1.83576 1.91094 1.91566 1.91720 -0.66669 -2.77268 1.44297 0.42684 -2.78606 2.79933 -1.35446 0.76291 -0.07567 3.08963 3.11336 -0.01996 1.08298 -1.05248 -3.12756 0.50703 -2.67521 2.51898 -0.66326 -1.56124 1.53970 -3.08175 -0.99105 1.10386 1.12128 -3.07121 -0.97630 -1.07318 1.01751 3.11242 1.01847 3.11615 -1.08491 3.12047 -1.06504 1.01708 -0.95410 1.14358 -3.05749 0.03291 3.08925 -3.03301 0.02332 -3.08998 0.05422 -0.02107 3.12313 -0.20786 2.90354 3.02485 -0.14694 3.14051 -0.00917 -0.09110 3.04242 -0.09242 3.08047 3.09170 -0.01859 -1.14040 0.99565 3.00857 3.04818 -1.09896 0.91397 0.88596 3.02201 -1.24825 -1.08597 1.01185 3.11190 0.95997 3.05780 -1.12534 3.10619 -1.07917 1.02088 -3.11198 0.02687 0.00437 -3.13996 3.12781 -0.01302 0.00897 -3.13186 3.12637 -0.01602 -0.00643 3.13437 1.01907 -1.07114 3.11642 -1.09737 3.09561 0.99997 3.13074 1.04053 -1.05510 0.00007 -0.00012 -0.00011 0.00003 0.00005 0.00011 -0.00006 0.00010 -0.00001 0.00001 0.00008 -0.00004 0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00008 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00013 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 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0.00000 -0.00018 0.00018 -0.00003 0.00014 -0.00011 0.00006 -0.00008 0.00001 -0.00019 0.00036 0.00012 0.00009 -0.00007 -0.00030 -0.00002 -0.00003 0.00007 0.00009 0.00003 -0.00012 -0.00002 0.00003 -0.00001 -0.00016 -0.00022 0.00005 -0.00012 0.00027 0.00019 -0.00007 -0.00007 0.00014 0.00041 -0.00040 -0.00018 0.00008 0.00003 0.00007 -0.00007 0.00006 0.00003 -0.00001 -0.00008 0.00006 -0.00007 -0.00005 -0.00005 -0.00001 0.00005 0.00013 -0.00154 -0.00156 -0.00186 -0.00024 -0.00038 -0.00075 -0.00056 -0.00063 0.00004 -0.00092 -0.00130 -0.00146 0.00120 0.00129 0.00119 0.00201 0.00257 0.00216 0.00273 0.00271 0.00328 -0.00401 -0.00397 -0.00353 -0.00375 -0.00371 -0.00327 -0.00421 -0.00417 -0.00373 -0.00056 -0.00072 -0.00085 -0.00123 -0.00139 -0.00153 -0.00084 -0.00100 -0.00113 0.00166 0.00017 0.00178 0.00029 -0.00044 -0.00048 -0.00056 -0.00060 -0.00124 -0.00167 0.00034 -0.00009 -0.00011 0.00005 -0.00169 -0.00153 -0.00073 -0.00028 -0.00133 -0.00087 -0.00058 -0.00100 -0.00086 -0.00095 -0.00137 -0.00122 -0.00058 -0.00099 -0.00085 -0.00259 -0.00248 -0.00277 -0.00253 -0.00242 -0.00271 -0.00278 -0.00267 -0.00296 -0.00051 -0.00048 0.00051 0.00054 0.00073 0.00087 -0.00019 -0.00005 0.00008 -0.00007 -0.00010 -0.00024 0.00006 0.00007 -0.00007 0.00054 0.00055 0.00041 0.00021 0.00022 0.00008 2.87120 2.64765 2.81831 2.64814 2.65468 2.76615 2.87802 2.90358 2.92424 2.68592 2.66718 2.76121 2.69654 2.57811 2.07126 2.08829 2.08555 2.08412 2.08815 2.08893 2.08605 2.06698 2.90685 2.90650 2.09839 2.67237 2.68320 2.06275 2.66114 2.91423 2.09246 2.09384 2.06328 2.08740 2.08475 2.08934 2.08549 2.09119 2.08826 2.09230 2.09246 2.07874 2.05609 2.08886 2.05163 1.92470 1.81081 1.86834 1.96310 1.93730 1.95316 2.10790 2.03453 2.13843 2.07091 2.04854 2.16021 2.11252 2.04500 2.12495 1.92205 1.92384 1.92826 1.89521 1.89807 1.89574 1.92617 1.92325 1.92697 1.89886 1.90187 1.88594 2.10079 2.05953 2.12244 1.83569 1.91996 1.89123 1.97276 1.90574 1.93448 2.17658 1.99342 2.11296 2.06499 2.06658 2.15161 2.00574 2.15726 2.12015 1.97766 1.88698 1.88302 1.92215 1.92347 1.86670 2.08105 2.05926 2.14288 1.92098 1.94953 1.92357 1.88830 1.89165 1.88836 1.92655 1.94025 1.93947 1.88400 1.89001 1.88161 1.94091 1.94205 1.83571 1.91094 1.91571 1.91733 -0.66823 -2.77424 1.44111 0.42659 -2.78644 2.79859 -1.35501 0.76227 -0.07563 3.08872 3.11206 -0.02143 1.08418 -1.05120 -3.12636 0.50904 -2.67263 2.52115 -0.66052 -1.55853 1.54299 -3.08576 -0.99503 1.10033 1.11754 -3.07492 -0.97956 -1.07740 1.01334 3.10869 1.01791 3.11543 -1.08577 3.11923 -1.06643 1.01555 -0.95494 1.14258 -3.05862 0.03457 3.08942 -3.03123 0.02361 -3.09042 0.05375 -0.02163 3.12254 -0.20909 2.90187 3.02519 -0.14703 3.14039 -0.00912 -0.09279 3.04088 -0.09315 3.08020 3.09037 -0.01946 -1.14099 0.99465 3.00771 3.04723 -1.10032 0.91274 0.88539 3.02102 -1.24910 -1.08857 1.00937 3.10913 0.95744 3.05538 -1.12805 3.10341 -1.08184 1.01792 -3.11249 0.02640 0.00488 -3.13942 3.12855 -0.01215 0.00879 -3.13191 3.12645 -0.01608 -0.00652 3.13413 1.01913 -1.07106 3.11635 -1.09684 3.09616 1.00039 3.13095 1.04076 -1.05502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.009698 0.002286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.390626e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 15 16 17 17 17 18 18 18 19 19 19 4 5 11 12 14 19 7 8 9 6 13 10 14 10 20 21 22 23 24 25 26 27 15 17 28 13 16 29 16 18 30 31 32 33 34 35 36 37 38 39 40 41 1.5191 1.4012 1.4916 1.4014 1.4048 1.4637 1.523 1.5364 1.5475 1.4213 1.4113 1.4612 1.4269 1.3642 1.0961 1.105 1.1036 1.1029 1.105 1.1054 1.1039 1.0938 1.5382 1.5379 1.1104 1.4142 1.4199 1.0916 1.4082 1.5421 1.1073 1.108 1.0918 1.1046 1.1032 1.1056 1.1035 1.1067 1.1051 1.1072 1.1073 1.1 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 11 14 1 1 1 7 7 8 1 1 6 5 5 10 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 6 6 7 2 2 2 15 15 17 2 2 13 5 5 12 3 3 6 11 11 11 18 18 30 12 12 14 11 11 11 33 33 34 15 15 15 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 12 19 7 8 9 8 9 9 6 13 13 10 14 14 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 15 17 28 17 28 28 13 16 16 12 29 29 6 16 16 18 30 31 30 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.8227 119.6691 117.5413 110.3001 103.7337 107.073 112.4757 110.9908 111.8904 120.7682 116.56 122.539 118.6667 117.3619 123.7761 121.0586 117.1558 121.7432 110.1375 110.1892 110.4892 108.5992 108.7631 108.6135 110.3616 110.2043 110.397 108.7986 108.9611 108.0629 120.3633 118.0069 121.6065 105.1882 109.9852 108.3526 113.0255 109.1944 110.8548 124.7101 114.2159 121.0599 118.31 118.4048 123.2851 114.9218 123.6002 121.4763 113.321 108.1282 107.8858 110.1377 110.1913 106.9428 119.2394 117.9905 122.7701 110.0409 111.7228 110.2226 108.1871 108.3823 108.1909 110.3867 111.1649 111.1217 107.9459 108.2942 107.8046 111.2101 111.2738 105.1813 109.489 109.7593 109.8477 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 5 4 4 12 12 12 11 11 19 19 14 14 14 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 13 13 1 1 6 6 5 5 14 14 5 5 10 10 4 4 20 20 2 2 2 17 17 17 28 28 28 2 2 2 15 15 15 28 28 28 2 2 16 16 2 2 13 13 3 3 6 6 11 11 11 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 5 5 11 11 11 12 12 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 7 8 9 6 13 15 17 28 13 16 6 16 39 40 41 10 20 10 20 10 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 14 10 14 12 29 12 29 7 27 7 27 3 16 3 16 6 27 6 27 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 33 34 35 5 29 5 29 14 32 14 32 12 32 12 32 36 37 38 36 37 38 36 37 -38.1985 -158.8631 82.6759 24.4559 -159.6296 160.3901 -77.6047 43.7113 -4.3354 177.023 178.3822 -1.1438 62.0503 -60.3029 -179.1958 29.051 -153.278 144.327 -38.0019 -89.4525 88.2185 -176.571 -56.7832 63.2464 64.2449 -175.9674 -55.9377 -61.489 58.2988 178.3285 58.3542 178.5423 -62.161 178.7896 -61.0223 58.2744 -54.666 65.5221 -175.1812 1.8858 177.0009 -173.7789 1.3362 -177.0428 3.1066 -1.2071 178.9424 -11.9092 166.3607 173.311 -8.419 179.9377 -0.5252 -5.2195 174.3177 -5.2954 176.4981 177.1414 -1.0651 -65.3403 57.0463 172.3785 174.6477 -62.9656 52.3666 50.7618 173.1485 -71.5194 -62.2218 57.9748 178.2989 55.0024 175.199 -64.477 177.9715 -61.8319 58.4922 -178.3031 1.5396 0.2506 -179.9066 179.2106 -0.746 0.5142 -179.4424 179.1279 -0.9177 -0.3681 179.5863 58.3886 -61.3715 178.5576 -62.8747 177.3652 57.2943 179.3782 59.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768065 0.000000 4.752017 4.756152 0.000000 1.502156 6.143226 5.056311 0.000000 1.349789 3.685800 3.622234 2.487450 0.000000 2.425234 4.171139 2.327598 2.894454 1.415179 0.000000 2.511536 6.397482 4.109151 1.498183 2.814124 2.423457 0.000000 2.357634 6.874005 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6.365686 7.753226 6.292416 7.749031 7.889983 1.808335 0.000000 6.887694 6.146706 2.048321 7.074853 5.713523 4.434886 6.022779 8.402355 7.480368 4.689854 7.616269 5.351028 6.117611 3.330089 8.361176 3.937088 8.165368 8.339109 1.100035 6.533911 8.856112 9.162634 8.380008 8.358351 7.898012 6.737740 4.042671 7.953546 7.205092 8.154520 9.426326 3.670466 8.091637 7.818864 9.254022 7.367596 8.792632 9.063905 1.805411 1.806462 0.000000 0.4881922 0.2230600 0.1702994 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11054 LenP2D= 34949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.027474691404 -847.167294494904 -0.139819803499 -847.410888158545 -0.243593663642 -847.413730317079 -0.002842158534 -847.424912075117 -0.011181758038 -847.426034914624 -0.001122839507 -847.426055981172 -0.000021066548 -847.426059675276 -0.000003694104 -847.426223861409 -0.000164186134 -847.426224017821 -0.000000156412 -847.426224157307 -0.000000139486 -847.426224273232 -0.000000115924 -847.426224286178 -0.000000012947 -847.426224286820 -0.000000000642 -847.426224286874 -0.000000000054 -847.426224286885 -0.000000000010 -847.426224287 16 8.441475091942e+02 -4.901751492342e+03 1.747348893866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11609534e-01 -3.50905397e-02 -6.03601969e-02 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 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 -0.008395788 0.016088360 -0.003825959 0.018213635 -0.001380631 0.003709963 -0.010423403 -0.012027771 0.003199279 0.006724746 0.012789405 -0.003333021 0.015233639 -0.016396978 0.003857123 0.007788444 0.008328938 -0.002144188 -0.012297913 0.008887859 -0.001797352 -0.005526990 0.001907113 -0.007780424 -0.004980359 0.005256168 0.006509260 0.007393426 -0.018880951 0.004286623 0.005974884 -0.009778733 -0.001298329 -0.009184455 -0.009271066 0.002303450 -0.002910040 -0.002840357 0.001026447 -0.004685449 0.009154727 -0.002178666 0.007520952 0.003802332 -0.004263109 -0.003226673 0.002535208 -0.000872020 -0.005131937 0.003030805 -0.008749873 0.001824229 -0.002266683 0.006703066 -0.013268631 -0.000452280 0.000449635 -0.007196712 -0.001725867 0.000575746 -0.007944539 0.001053809 0.000081250 0.002200690 0.004618857 0.001942611 0.000943274 -0.004319688 -0.001232447 0.002037437 0.003248647 -0.003904621 -0.007971216 0.001002848 -0.000113585 0.000999998 -0.003342723 0.002955708 -0.002270727 0.000094378 0.000050887 0.004501759 0.000617479 -0.000497233 0.000664435 0.005727290 -0.001884918 -0.003659883 0.003844605 -0.001563966 -0.000173638 0.002149167 0.000110096 0.004667407 -0.004254781 0.001035168 0.003931078 -0.003977785 0.001290541 -0.003428964 0.001167224 -0.000813594 0.003529073 0.005939204 -0.000746680 -0.003318138 -0.002515993 0.001534728 -0.001043158 0.006826680 -0.000183983 0.005576313 -0.001115533 0.002735590 0.006502110 -0.002113255 0.005412647 0.006326603 -0.004448344 -0.004165093 0.004484481 -0.006961685 0.001579243 0.018880951 0.005990929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.440778685310 -847.440827493422 -0.000048808111 -847.440826949567 0.000000543855 -847.440827760648 -0.000000811081 -847.440827820007 -0.000000059359 -847.440827829600 -0.000000009593 -847.440827830528 -0.000000000929 -847.440827830528 0.000000000000 -847.440827830552 -0.000000000024 -847.440827831 9 8.431892122729e+02 -4.872611088743e+03 1.733353770442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789170 -18.781375 -18.775829 -9.965277 -9.961572 -9.961132 -9.956684 -9.956568 -9.947745 -9.898812 -9.897080 -9.895980 -9.892122 -9.890872 -9.890694 -9.887553 -9.882691 -9.881085 -9.879192 -0.964933 -0.956530 -0.950913 -0.771412 -0.738027 -0.728372 -0.695885 -0.675104 -0.658929 -0.642912 -0.623555 -0.619544 -0.581269 -0.554807 -0.549208 -0.537824 -0.512972 -0.484211 -0.468520 -0.450388 -0.439657 -0.432876 -0.410214 -0.405300 -0.400844 -0.395673 -0.388765 -0.384032 -0.376252 -0.373576 -0.368612 -0.357260 -0.347872 -0.345361 -0.339143 -0.335933 -0.331675 -0.324391 -0.313097 -0.308340 -0.307599 -0.299138 -0.296607 -0.290937 -0.287339 -0.279994 -0.269225 -0.261827 -0.242318 -0.215631 -0.183256 -0.163368 -0.048143 -0.013919 0.025399 0.043336 0.060135 0.065237 0.091128 0.091320 0.094420 0.102315 0.105511 0.120608 0.122048 0.128507 0.130474 0.139329 0.142662 0.144820 0.150753 0.157021 0.161942 0.165682 0.168987 0.170736 0.171506 0.179066 0.183648 0.184406 0.187071 0.190680 0.194732 0.200479 0.204483 0.206496 0.209214 0.214356 0.223617 0.230134 0.234761 0.238548 0.247430 0.256409 0.256918 0.261226 0.264886 0.281373 0.292491 0.294575 0.300219 0.303862 0.308491 0.312407 0.329146 0.332017 0.341235 0.343231 0.346920 0.353117 0.354632 0.369535 0.378500 0.383258 0.386736 0.388778 0.395029 0.399455 0.409723 0.415072 0.420073 0.426052 0.436517 0.439591 0.445318 0.454579 0.461446 0.471812 0.477497 0.484303 0.494937 0.503623 0.533784 0.545328 0.548249 0.572676 0.576666 0.599089 0.613679 0.619745 0.626567 0.652149 0.682969 0.701416 0.736070 0.762327 0.770282 0.799594 0.821557 0.843400 0.845818 0.861163 0.868587 0.881950 0.890649 0.896324 0.933330 0.959384 0.966332 0.972278 0.980487 0.986775 1.001059 1.015829 1.028870 1.045673 1.053312 1.058218 1.062192 1.074060 1.089264 1.104061 1.110944 1.116341 1.117227 1.133804 1.136652 1.147506 1.153590 1.160161 1.176348 1.194866 1.201180 1.220242 1.247781 1.263388 1.273036 1.291939 1.314723 1.352823 1.383409 1.436807 1.458826 1.753877 1.837470 1.873090 22.295457 22.482031 22.497713 22.516658 22.551139 22.566671 22.607169 22.611588 22.633934 22.640733 22.649072 22.667614 22.711134 22.740537 22.758854 22.812244 41.548686 41.589667 41.611765 29.116474 29.115874 29.116107 15.961467 15.956676 15.955791 15.954556 15.960286 15.958300 15.952372 15.954614 15.957459 15.955014 15.952643 15.952871 15.955908 15.955658 15.955764 15.957542 2.530872 2.510813 2.477780 1.618860 1.591354 1.507143 1.578607 1.746877 1.402177 1.615410 1.678683 1.361381 1.540037 1.610694 1.572589 1.498262 1.573680 1.478796 1.334905 1.368149 1.547413 1.510858 1.160308 1.283052 1.219768 1.233390 1.222838 1.241474 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2.946160 2.124185 2.253131 2.394483 2.301760 2.553836 2.023288 2.302308 2.716901 2.598217 2.775129 2.803570 2.824082 2.905464 2.815931 2.763977 2.607467 2.838587 2.894675 3.004393 3.059986 2.980162 2.985330 2.994021 2.811732 2.831186 2.550513 2.698658 2.595920 2.689438 2.661880 2.610700 2.835846 2.698148 2.776983 2.736863 2.748669 2.737522 2.716262 2.717093 2.725872 2.772046 2.949751 2.840269 2.782908 2.837277 2.937563 2.857669 2.854040 2.990469 2.860878 2.863528 2.953885 2.996826 5.361730 5.449348 5.507600 57.407948 57.414498 57.405740 57.391900 57.407227 57.403030 57.405207 57.405487 57.380988 57.391407 57.387979 57.381382 57.406764 57.401665 57.395710 57.384770 105.842725 105.840560 105.839447 8.431892122729D+02 PT6164.900S 2017-10-10T20:14:46.000+02:00 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 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.288575 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6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85930 0.94482 0.92646 1.00736 1.16941 1.23893 0.22774 0.36146 0.43004 1.13233 0.85934 0.94129 0.92402 1.01198 1.14294 1.27335 0.22695 0.33177 0.45339 1.13232 0.85938 0.94344 0.90193 1.16611 0.99715 1.26914 0.37601 0.19002 0.44086 1.17456 0.81388 0.75133 0.49826 0.67737 0.91089 0.89021 -0.00956 0.01547 0.03665 1.17443 0.81371 0.76839 0.36308 0.90019 0.83382 0.79944 -0.01701 0.00504 0.16258 1.17418 0.81395 0.74064 0.44331 0.90851 0.88539 0.86784 -0.07088 -0.13991 0.18341 1.17438 0.81410 0.74775 0.51026 0.92458 0.88738 0.79098 0.17472 -0.03727 0.24502 1.17424 0.81427 0.72743 0.70124 0.91005 0.91011 0.89493 0.19126 0.21414 0.18228 1.17426 0.81426 0.72757 0.68832 0.92334 0.91206 0.87275 0.22443 0.21183 0.14908 1.17438 0.81404 0.75285 0.52155 0.90135 0.95295 0.76067 0.04224 0.15587 0.23388 1.17450 0.81404 0.74895 0.54021 0.86727 0.77464 0.88419 0.03565 0.08009 0.02161 1.17446 0.81394 0.77519 0.31017 0.76622 0.93785 0.82332 -0.05972 -0.14522 0.14878 1.17420 0.81409 0.73606 0.54803 0.89629 0.91500 0.86462 0.15271 0.19413 0.28875 1.17445 0.81382 0.77189 0.34968 0.93100 0.78814 0.81096 0.01348 -0.04700 0.16924 1.17429 0.81421 0.72511 0.62706 0.86402 0.92722 0.87012 0.12411 0.19157 0.06943 1.17420 0.81407 0.73302 0.58056 0.90610 0.90612 0.86284 0.15594 0.20424 0.28675 1.17422 0.81430 0.72477 0.69922 0.93414 0.92517 0.86027 0.24380 0.22182 0.12208 1.17425 0.81438 0.72465 0.68627 0.92250 0.92304 0.86001 0.22489 0.22825 0.13322 1.17435 0.81431 0.74864 0.68671 0.89401 0.79879 0.94159 0.16940 0.12416 0.17883 0.51403 0.25871 0.50916 0.28941 0.50923 0.26081 0.50890 0.25243 0.50914 0.26582 0.50866 0.27790 0.50941 0.24899 0.51264 0.22326 0.51741 0.29175 0.51172 0.22305 0.51117 0.27725 0.51216 0.29686 0.51131 0.22731 0.50817 0.26669 0.51003 0.23818 0.50847 0.27941 0.50860 0.24910 0.51064 0.28548 0.51114 0.27478 0.51181 0.26541 0.51152 0.26465 0.51326 0.24515 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 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.297899 -0.297367 -0.276348 0.240949 0.196335 0.193547 -0.231913 -0.719950 -0.697919 -0.309775 0.058848 0.454994 -0.583868 0.224348 -0.387145 -0.623832 -0.719792 -0.691447 -0.530802 0.227261 0.201430 0.229961 0.238675 0.225045 0.213439 0.241605 0.264100 0.190837 0.265230 0.211578 0.190984 0.261382 0.225140 0.251785 0.212117 0.242309 0.203885 0.214080 0.222777 0.223827 0.241589 0.00000 3.86082046e-01 -5.06641341e-03 1.73591899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9813 -0.0129 0.4412 1.0760 -101.6267 -101.2054 -116.8311 -0.5922 -1.5771 -4.3107 4.9277 5.3490 -10.2767 -0.5922 -1.5771 -4.3107 -4.8493 -64.9977 80.0170 6.6743 29.9037 7.8655 11.4037 -8.7377 42.8162 -4.4325 -5465.4027 -1966.4174 -872.4625 39.1667 -145.4608 55.3250 190.1517 -169.0814 267.4418 -1309.3417 -1123.6657 -504.6368 73.9849 -62.8324 15.9684 0 -847.4408278 5.894E-9 4.81E-5 3.6636186,3.9768498,-7.6404684,-0.4402687,-1.1725324,-3.2049276 C01 [X(C16H22O3)] 0.386082 -0.0050664 0.1735919 @ 0.000146438 -0.000099391 0.000079941 0.000093984 0.000095098 -0.000043884 -0.000022613 0.000083805 0.000021398 -0.000156965 -0.000085471 0.000042045 -0.000200103 0.000132519 -0.000078667 -0.000001225 -0.000020435 0.000054233 -0.000015387 0.000070166 -0.000014423 0.000031167 0.000051460 -0.000021221 0.000098550 0.000006121 -0.000009586 0.000070956 -0.000005017 -0.000012824 -0.000075720 -0.000066377 0.000088581 -0.000059660 0.000056868 0.000073700 0.000094726 -0.000023638 -0.000006474 -0.000000349 0.000016561 -0.000055610 0.000035436 -0.000025114 -0.000021836 0.000029499 -0.000066953 -0.000013427 0.000043109 -0.000027701 -0.000078647 -0.000016791 0.000016527 0.000028159 0.000035007 -0.000124380 0.000011665 0.000020423 0.000001526 -0.000009547 -0.000022874 0.000000900 -0.000011001 -0.000056084 0.000017816 -0.000015808 -0.000001463 0.000001584 0.000000697 -0.000007135 -0.000020959 0.000000545 -0.000011248 -0.000000984 0.000002957 -0.000005108 -0.000018834 0.000026640 0.000007467 -0.000009270 0.000006824 0.000013890 -0.000009361 -0.000010880 0.000005673 -0.000013670 -0.000006144 -0.000038050 0.000015362 0.000020401 -0.000009045 0.000012878 -0.000024824 -0.000001029 0.000034071 -0.000004004 -0.000006706 0.000032164 -0.000020167 -0.000013853 -0.000005709 0.000014976 -0.000002635 0.000014142 -0.000002294 -0.000007810 -0.000018092 0.000008834 0.000006396 -0.000024871 -0.000013022 0.000004473 0.000008616 -0.000003250 -0.000011434 -0.000003584 -0.000008701 -0.000004559 0.000008012 0.000006568 0.000010652 -0.000006384 -0.000001922 240.16939999999988 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000185330 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32048.inp" -scrdir="/scratch/" chk=000185330-Freq.chk nprocshared=4 mem=7GB #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 000185330 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 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000229 0.000062 0.057414 0.014696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.901907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.6272693172 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.885131 0.000000 4.840491 4.848153 0.000000 1.519074 6.198719 5.097226 0.000000 1.401234 3.746314 3.684164 2.501601 0.000000 2.453808 4.243908 2.387260 2.891327 1.421296 0.000000 2.496469 6.493724 4.188484 1.522983 2.844596 2.451829 0.000000 2.403419 7.283412 6.446047 1.536435 3.695167 4.239937 2.543463 0.000000 2.466306 6.514809 5.576359 1.547499 3.187469 3.566808 2.530363 2.555054 0.000000 2.840443 5.701441 2.834124 2.514840 2.479456 1.461195 1.364228 3.741208 3.340021 0.000000 5.187447 1.491581 6.211836 6.620761 4.358526 5.215098 7.202907 7.498664 6.902339 6.632980 0.000000 3.684247 1.401354 3.754080 4.910783 2.425822 2.846934 5.105839 6.070184 5.316643 4.303415 2.501579 0.000000 2.392427 2.494101 4.239913 3.754044 1.411303 2.483883 4.255254 4.791292 4.233418 3.793981 2.949418 1.414159 0.000000 3.729496 3.671511 1.404829 4.306319 2.433188 1.426916 3.772696 5.661653 4.817930 2.547448 4.937511 2.439777 2.837423 0.000000 6.648301 2.406885 7.208504 8.038818 5.774581 6.521664 8.606393 8.965170 8.172748 7.969649 1.538208 3.713581 4.383529 6.051023 0.000000 4.215576 2.368993 2.479160 5.144112 2.816145 2.473383 4.924890 6.445538 5.569247 3.829983 3.757426 1.419874 2.467348 1.408229 4.741423 0.000000 5.337580 2.481528 6.729710 6.848236 4.686147 5.609158 7.426830 7.488506 7.416518 6.928908 1.537906 3.188221 3.379951 5.460605 2.565505 4.404850 0.000000 7.016532 2.970753 7.283602 8.258618 6.103119 6.743486 8.822049 9.325280 8.118280 8.172905 2.573370 4.112008 4.822914 6.215495 1.542091 4.956314 3.945074 0.000000 6.149469 5.046806 1.463650 6.526545 4.885416 3.730160 5.651849 7.882019 6.939206 4.295538 6.517940 4.282873 5.134672 2.453023 7.269892 2.863738 7.093842 7.285106 0.000000 3.459343 7.574310 4.881554 2.246039 3.933065 3.462029 1.096091 2.756804 3.097578 2.153125 8.289214 6.181995 5.341972 4.692630 9.700229 5.924405 8.464238 9.912435 6.321335 0.000000 3.390787 8.265238 6.984147 2.179631 4.598990 4.939168 2.834341 1.105043 2.816957 4.177034 8.536070 7.012812 5.777850 6.361146 9.983511 7.271979 8.578487 10.265070 8.444629 2.639242 0.000000 2.600951 7.307744 7.153483 2.179241 3.997667 4.832269 3.494200 1.103645 2.791608 4.593997 7.309572 6.221234 4.848320 6.217629 8.738906 6.813723 7.284487 9.104632 8.553274 3.820319 1.793629 0.000000 2.661758 7.334715 6.464202 2.182484 3.845702 4.336812 2.773572 1.102882 3.513124 3.821779 7.556323 6.132898 4.902766 5.707741 9.071461 6.484022 7.341302 9.594354 7.871304 2.928429 1.794852 1.792035 0.000000 2.694090 6.598016 6.415652 2.192226 3.578399 4.290652 3.489825 2.769752 1.105036 4.293729 6.752519 5.542207 4.350505 5.501990 7.979971 6.040831 7.264983 7.917801 7.731182 4.064465 3.119442 2.549659 3.783381 0.000000 3.440706 7.555815 6.110224 2.190480 4.171906 4.318930 2.791685 2.853692 1.105388 3.766635 7.994078 6.328100 5.298196 5.555147 9.247298 6.446283 8.512844 9.134309 7.487852 2.975118 2.669136 3.211999 3.857301 1.797282 0.000000 2.726149 5.934563 4.899349 2.191827 2.939827 3.128496 2.772107 3.509731 1.103900 3.138029 6.466584 4.756595 3.887878 4.173367 7.641033 4.884599 7.166937 7.446881 6.177208 3.491227 3.840292 3.781228 4.349656 1.797892 1.788064 0.000000 3.918827 6.290271 2.505637 3.523037 3.447627 2.198284 2.149776 4.635463 4.276603 1.093788 7.361723 4.929815 4.658252 2.781306 8.639610 4.174134 7.651057 8.824497 3.881759 2.514190 4.931189 5.567909 4.622558 5.289985 4.533578 4.011233 0.000000 4.663878 2.121528 6.379698 6.056951 4.027239 5.065969 6.824593 6.899010 6.181812 6.424409 1.110429 2.676521 2.666650 5.035530 2.173080 4.039019 2.194110 2.746895 6.871944 7.906934 7.912524 6.604491 7.081026 5.905901 7.275088 5.790820 7.262545 0.000000 2.574541 2.821500 5.329438 4.038769 2.156143 3.452719 4.849601 4.824274 4.453210 4.633216 2.686212 2.210361 1.091568 3.928184 4.149132 3.474348 2.976842 4.698195 6.211474 5.904697 5.863613 4.637761 4.956095 4.303079 5.554697 4.273468 5.576440 2.138925 0.000000 7.235767 2.588515 7.213149 8.631717 6.245627 6.829520 9.046897 9.589341 8.876545 8.284145 2.156882 3.985641 4.889032 6.174435 1.107308 4.793661 2.815736 2.186306 7.084459 10.130434 10.616493 9.451357 9.608147 8.784356 9.943500 8.313143 8.847630 3.074300 4.815522 0.000000 7.165412 3.367889 8.208537 8.593852 6.453652 7.342282 9.292075 9.384404 8.730306 8.763961 2.154232 4.593780 5.045952 6.998335 1.108030 5.731636 2.728223 2.187533 8.330940 10.379011 10.422805 9.044763 9.477104 8.419041 9.817897 8.291493 9.495423 2.558187 4.596667 1.780157 0.000000 5.305993 2.526726 2.788102 6.217223 3.907181 3.476974 5.917292 7.530928 6.589110 4.740797 4.016740 2.159481 3.437830 2.199939 4.698140 1.091850 4.724422 4.841515 2.577039 6.876836 8.343246 7.904833 7.549499 7.063294 7.436606 5.836687 4.916210 4.498860 4.359080 4.538224 5.757367 0.000000 6.129508 2.751841 6.869178 7.618501 5.351293 6.079746 8.034184 8.291701 8.267681 7.402716 2.179393 3.611066 4.100987 5.725365 2.781499 4.588483 1.104645 4.253702 7.040580 9.055045 9.377546 8.176108 8.058692 8.206978 9.349726 7.970776 8.007320 3.106506 3.906374 2.580341 2.999575 4.694462 0.000000 4.503831 2.742922 6.249085 6.011915 3.959578 4.922760 6.568408 6.565096 6.743310 6.142442 2.199575 2.941268 2.820356 4.963041 3.526708 4.129336 1.103210 4.766336 6.785919 7.570057 7.661455 6.413419 6.334783 6.648105 7.819959 6.599924 6.885303 2.570188 2.439403 3.795229 3.771099 4.644702 1.788309 0.000000 5.872700 3.442792 7.770023 7.387371 5.427391 6.488077 8.125781 7.875849 7.906844 7.763541 2.182442 4.161380 4.141449 6.465369 2.859012 5.448350 1.105620 4.251292 8.180428 9.146667 8.971935 7.528404 7.742071 7.613493 9.006837 7.744016 8.551722 2.527633 3.491609 3.254448 2.572030 5.795378 1.792467 1.789142 0.000000 6.754883 2.628365 6.424674 7.905307 5.702304 6.139164 8.312709 9.097431 7.745003 7.555328 2.821724 3.635078 4.538561 5.467668 2.186664 4.222815 4.280200 1.103548 6.340123 9.389452 9.994291 8.996346 9.382749 7.679654 8.720386 6.972415 8.120788 3.051368 4.661212 2.548697 3.103891 4.003543 4.525276 4.954000 4.820376 0.000000 6.736056 3.440211 7.570918 7.920617 5.985592 6.758883 8.634920 8.936936 7.632491 8.132954 2.858144 4.343161 4.762516 6.432577 2.198879 5.309257 4.254532 1.106659 7.746699 9.712998 9.844044 8.622660 9.303780 7.313307 8.631499 7.001508 8.874672 2.580333 4.489480 3.112092 2.542116 5.384007 4.800372 4.974522 4.413604 1.787482 0.000000 8.121315 3.939110 8.173028 9.355130 7.197703 7.791909 9.903698 10.424986 9.175386 9.223038 3.530970 5.145965 5.919029 7.182358 2.197125 5.891173 4.756569 1.105062 8.037142 10.991866 11.360545 10.187689 10.696796 8.958278 10.175579 8.478312 9.836924 3.780906 5.787833 2.524832 2.545960 5.638688 4.916915 5.674849 4.956865 1.790130 1.787101 0.000000 6.438674 4.800555 2.130913 6.871012 5.121574 4.110825 6.155472 8.307645 7.070309 4.848577 6.280698 4.212956 5.194567 2.780468 6.855164 2.852078 7.068177 6.667683 1.107210 6.894582 8.886761 8.890512 8.412766 7.786742 7.648419 6.190208 4.579925 6.612457 6.233022 6.689620 7.948079 2.359469 7.042028 6.908241 8.132580 5.653046 7.133108 7.349582 0.000000 6.391421 4.790735 2.131768 6.951092 5.096592 4.087862 6.135481 8.217323 7.526525 4.781601 6.243397 4.190603 5.165332 2.769102 6.966084 2.843724 6.648971 7.170617 1.107297 6.840740 8.868003 8.855597 8.082720 8.260453 8.160652 6.835969 4.422903 6.754685 6.199440 6.644683 8.002725 2.374498 6.445989 6.365685 7.753227 6.292415 7.749030 7.889982 1.808335 0.000000 6.887695 6.146706 2.048321 7.074853 5.713523 4.434886 6.022779 8.402355 7.480368 4.689855 7.616270 5.351029 6.117611 3.330090 8.361176 3.937088 8.165368 8.339109 1.100036 6.533910 8.856112 9.162635 8.380008 8.358351 7.898012 6.737740 4.042671 7.953547 7.205093 8.154519 9.426326 3.670466 8.091637 7.818864 9.254023 7.367596 8.792632 9.063905 1.805411 1.806462 0.000000 C16H22O3 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 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,8,9,19,15,10,7,16,13,11,12,6,14,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:41OOOCC3C3C3CCC3CC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s4;s4;s6s7;s2;s2;s5s12;s3s6;s11;s12s14;s11;s15;s3;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4881923 0.2230600 0.1702994 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= 12561 NPrTT= 63300 LenC2= 11054 LenP2D= 34949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.064044489406 -847.190586277983 -0.126541788577 -847.422718605821 -0.232132327838 -847.427361745309 -0.004643139488 -847.439094119125 -0.011732373816 -847.440621800242 -0.001527681117 -847.440653780213 -0.000031979971 -847.440659262148 -0.000005481935 -847.440817512010 -0.000158249862 -847.440817959000 -0.000000446989 -847.440817932747 0.000000026253 -847.440818128703 -0.000000195957 -847.440818140241 -0.000000011538 -847.440818140952 -0.000000000710 -847.440818141024 -0.000000000073 -847.440818141067 -0.000000000043 -847.440818141035 0.000000000032 -847.440818141 17 8.431892525119e+02 -4.872611056252e+03 1.733353716282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502075. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.79D+02 1.85D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.39D-01 8.13D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.70D-04 1.25D-03. 64 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.01D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.12D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.50D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.871 -10.009 204.191 2.848 0.949 124.758 469.101 -29.361 373.466 7.027 2.702 187.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3295.100S 2017-10-10T20:28:50.000+02:00 -18.78917 -18.78138 -18.77583 -9.96527 -9.96157 -9.96113 -9.95668 -9.95657 -9.94774 -9.89881 -9.89708 -9.89597 -9.89212 -9.89087 -9.89069 -9.88757 -9.88269 -9.88109 -9.87919 -0.96493 -0.95653 -0.95091 -0.77141 -0.73803 -0.72837 -0.69588 -0.67510 -0.65893 -0.64291 -0.62355 -0.61955 -0.58127 -0.55481 -0.54921 -0.53782 -0.51297 -0.48421 -0.46852 -0.45039 -0.43966 -0.43287 -0.41021 -0.40530 -0.40085 -0.39567 -0.38877 -0.38403 -0.37625 -0.37358 -0.36861 -0.35726 -0.34787 -0.34537 -0.33914 -0.33593 -0.33168 -0.32439 -0.31310 -0.30834 -0.30760 -0.29914 -0.29661 -0.29094 -0.28734 -0.27999 -0.26923 -0.26183 -0.24232 -0.21563 -0.18326 -0.16336 -0.04814 -0.01392 0.02541 0.04333 0.06013 0.06524 0.09112 0.09132 0.09442 0.10232 0.10552 0.12061 0.12205 0.12851 0.13047 0.13932 0.14266 0.14482 0.15075 0.15702 0.16194 0.16567 0.16899 0.17073 0.17151 0.17906 0.18365 0.18440 0.18707 0.19068 0.19473 0.20048 0.20448 0.20649 0.20921 0.21435 0.22361 0.23013 0.23477 0.23854 0.24742 0.25640 0.25691 0.26122 0.26488 0.28139 0.29249 0.29457 0.30020 0.30386 0.30847 0.31239 0.32914 0.33199 0.34123 0.34322 0.34693 0.35314 0.35463 0.36952 0.37850 0.38327 0.38672 0.38878 0.39504 0.39946 0.40974 0.41507 0.42006 0.42606 0.43652 0.43959 0.44530 0.45458 0.46149 0.47183 0.47753 0.48432 0.49492 0.50362 0.53380 0.54535 0.54832 0.57267 0.57667 0.59909 0.61368 0.61976 0.62659 0.65215 0.68297 0.70142 0.73607 0.76230 0.77032 0.79958 0.82156 0.84339 0.84582 0.86117 0.86860 0.88194 0.89065 0.89633 0.93332 0.95937 0.96632 0.97227 0.98048 0.98677 1.00105 1.01582 1.02887 1.04567 1.05330 1.05821 1.06217 1.07406 1.08927 1.10405 1.11093 1.11634 1.11722 1.13381 1.13665 1.14750 1.15358 1.16016 1.17635 1.19486 1.20116 1.22025 1.24778 1.26340 1.27306 1.29193 1.31472 1.35278 1.38339 1.43679 1.45881 1.75388 1.83747 1.87308 22.29546 22.48203 22.49771 22.51665 22.55114 22.56667 22.60717 22.61159 22.63393 22.64073 22.64907 22.66761 22.71114 22.74054 22.75886 22.81225 41.54868 41.58966 41.61176 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 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.297916 -0.297292 -0.276336 0.241262 0.196411 0.193562 -0.231999 -0.720058 -0.698070 -0.309829 0.058723 0.454803 -0.583775 0.224224 -0.387090 -0.623775 -0.719752 -0.691437 -0.530807 0.227259 0.201432 0.229978 0.238671 0.225064 0.213456 0.241626 0.264117 0.190860 0.265232 0.211565 0.190982 0.261393 0.225147 0.251792 0.212125 0.242302 0.203869 0.214081 0.222789 0.223830 0.241581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.297916 -0.297292 -0.276336 0.241262 0.196411 0.193562 -0.004741 -0.049977 -0.017924 -0.045712 0.249582 0.454803 -0.318543 0.224224 0.015458 -0.362382 -0.030688 -0.031185 0.157393 0.00000 -3.96578564e-01 3.63430354e-02 1.43206689e-01 2.63871409e+02 -1.00087415e+01 2.04191468e+02 2.84831858e+00 9.48877424e-01 1.24758352e+02 -6.6427 -4.3107 -0.0005 0.0002 0.0005 8.1222 35.3654 41.5965 54.6897 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3327 41.5572 54.6879 81.8386 91.2858 98.4002 108.4056 156.5689 178.1671 192.5220 197.4610 198.4670 214.6071 221.6403 231.8352 247.5803 256.5464 269.2483 284.2377 306.4178 338.2128 354.6242 364.7546 406.0117 412.7819 457.7450 473.8939 490.4126 531.1021 544.5480 560.4295 598.8745 625.4055 633.5595 695.0549 702.0068 714.9291 770.3328 772.4731 814.1263 817.5272 825.2659 840.5183 862.5103 865.8697 916.0170 933.8736 946.1653 965.8671 968.0075 992.1096 995.3869 1009.5667 1039.3496 1071.6722 1107.3898 1113.3062 1114.7781 1121.6390 1125.1069 1160.3188 1166.0611 1180.6188 1197.1700 1220.3540 1224.0152 1250.8580 1263.1251 1297.1973 1302.8016 1336.8360 1360.8013 1366.7004 1371.3657 1385.0375 1387.4808 1389.0253 1396.7702 1423.4406 1447.8546 1451.0166 1452.0711 1458.8870 1465.1166 1465.7110 1466.2077 1471.7140 1475.0524 1479.4759 1481.1160 1487.0339 1488.1719 1573.1361 1612.9647 1640.6636 2962.4100 2969.7942 2980.9764 2981.2578 2985.5067 2989.9049 2993.4590 3040.8584 3050.7994 3073.8581 3080.6081 3084.1476 3091.0953 3093.5771 3093.6545 3094.0142 3104.0583 3123.8440 3130.0385 3167.7661 3184.0408 3187.0011 3.3870 3.2918 3.1948 3.6769 3.7321 3.4017 2.0426 2.7652 2.6679 1.4982 1.0248 1.3529 1.9424 2.1678 2.2868 1.3660 2.0438 1.7508 2.9875 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