Gaussian 09 GINC-KIMIK2073 CBGUSER 000062276 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 446.65400959999977 0 1 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46ClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31043.inp" -scrdir="/scratch/" chk=000062276.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062276 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 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 0 2 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 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 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 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7252 1.366 1.3659 1.365 1.4192 1.3628 1.3612 1.3847 1.3655 1.4311 1.2212 1.2242 1.2534 1.2535 1.4228 1.3949 1.3948 1.4848 1.5186 1.5153 1.0972 1.3949 1.3951 1.395 1.0874 1.3949 1.0865 1.3947 1.395 1.0873 1.3949 1.395 1.4914 1.0951 1.0945 1.0961 1.3949 1.395 1.0868 1.0877 1.0864 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.1471 117.6928 115.5422 122.263 118.8698 118.8672 119.9996 121.5909 118.4095 108.1137 108.6654 110.8569 111.4071 111.1626 106.6265 120.0195 119.9883 119.9921 121.1277 118.8649 120.0074 120.0079 119.1903 120.7872 120.0052 120.314 119.6808 125.881 110.8506 123.2683 121.252 118.7495 119.9985 119.9878 120.8544 119.1578 120.0177 120.015 119.9673 111.0607 111.68 110.8152 108.3178 106.8411 107.9386 120.9572 119.0306 120.0122 120.0036 120.9833 119.0099 125.7944 109.6786 124.5145 119.9865 119.6658 120.3478 119.9816 121.088 118.9304 105.1052 105.544 113.631 105.557 113.5988 112.6278 109.0116 109.4689 109.4566 109.7516 109.7407 109.3972 110.9591 110.6032 110.6015 108.8553 108.8376 106.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 90.3673 -148.5787 -31.713 -0.002 -179.9342 45.0427 -135.0022 -119.9986 60.015 0.0116 -178.7451 179.997 59.9361 -59.9628 -89.9662 90.0422 90.0049 -89.9868 -179.9629 0.0286 0.0064 179.998 -0.0003 178.6219 -179.9706 -1.3485 119.964 -59.9703 -60.0661 119.9996 -58.5298 -179.5612 60.0596 -177.8653 61.1032 -59.2759 63.3624 -57.669 -178.0481 176.5544 -2.2217 -64.4387 116.7852 57.0115 -121.7645 179.9383 1.3385 -0.0168 -178.6166 -179.9496 0.065 0.0055 -179.9799 179.9519 -0.0216 -0.0399 179.9866 0.0228 179.9968 -179.9917 -0.0177 0.0656 179.99 -179.9482 -0.0238 179.9949 0.6541 0.0084 -179.3324 0.0118 179.983 -179.9718 -0.0006 -0.0271 179.8635 179.9565 -0.1528 179.9806 -59.9171 60.0285 -0.003 120.0992 -119.9552 179.9395 -0.0315 0.0137 -179.9574 0.017 -179.876 179.3709 -0.5222 179.9856 59.0734 -59.1255 -60.1281 178.9596 60.7607 60.121 -60.7913 -178.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 276 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 46 46 46 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= 24310 NPrTT= 125945 LenC2= 18799 LenP2D= 56038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.94D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00179 0.00335 0.00539 0.00596 0.00670 0.01085 0.01165 0.01650 0.01695 0.01914 0.01956 0.02039 0.02078 0.02118 0.02140 0.02151 0.02154 0.02156 0.02157 0.02159 0.02163 0.02170 0.02175 0.02201 0.02209 0.02246 0.02505 0.02844 0.03439 0.04199 0.04911 0.05479 0.05490 0.05634 0.05710 0.05737 0.05794 0.05841 0.05861 0.08373 0.08769 0.10485 0.10748 0.11246 0.13566 0.14952 0.15682 0.15885 0.15940 0.15991 0.16000 0.16006 0.16015 0.16018 0.16025 0.16041 0.16160 0.17941 0.19182 0.19877 0.21855 0.22206 0.22391 0.22809 0.23432 0.23730 0.23936 0.24484 0.24607 0.24773 0.24875 0.24914 0.24992 0.25017 0.25051 0.25102 0.25105 0.25636 0.25770 0.26309 0.26754 0.28846 0.30571 0.30722 0.31247 0.31497 0.31969 0.33317 0.33778 0.33981 0.34135 0.34158 0.34184 0.34234 0.34239 0.34316 0.34370 0.34502 0.35016 0.35091 0.35169 0.35223 0.35255 0.35290 0.35727 0.38173 0.41653 0.42410 0.42483 0.42775 0.42819 0.43712 0.45483 0.46214 0.46432 0.46464 0.46531 0.46819 0.47107 0.48634 0.49247 0.50035 0.51140 0.51337 0.51879 0.52694 0.54870 0.77089 0.80766 0.92487 0.94052 RFO step: Lambda=-2.12977163D-08. 1 2 3 0.00157393 0.00000161 0.00000000 0.00000131 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A76 A77 A78 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 D99 D100 3.41090 2.66659 2.68825 2.68668 2.80256 2.63928 2.66103 2.65895 2.61204 2.84046 2.35651 2.36580 2.44543 2.43924 2.78885 2.67318 2.66604 2.85145 2.89482 2.91405 2.08860 2.67058 2.67488 2.67217 2.06875 2.65032 2.06522 2.67769 2.67023 2.06491 2.67455 2.66829 2.83733 2.08302 2.08317 2.08459 2.65236 2.65924 2.06654 2.06688 2.06510 2.87914 2.08713 2.08745 2.08835 2.08484 2.08445 2.01332 2.12906 2.03244 2.16471 2.05485 2.06358 2.07806 2.18004 2.02171 1.87052 1.86800 1.91002 1.97683 1.94780 1.88832 2.15287 2.00866 2.11995 2.09575 2.06823 2.11888 2.08253 2.07269 2.12786 2.07996 2.08084 2.12239 2.17195 1.91948 2.18159 2.04841 2.14133 2.08946 2.08668 2.07492 2.12153 2.10511 2.06601 2.11204 1.91156 1.91384 1.93598 1.90351 1.89536 1.90321 2.09119 2.08737 2.10461 2.09522 2.08962 2.09834 2.17198 1.91482 2.19638 2.08126 2.11105 2.09085 2.09059 2.09830 2.09429 1.85804 1.85993 1.97115 1.83722 1.96388 1.96398 1.86336 1.88068 1.88448 1.96919 1.96966 1.89255 1.91210 1.93914 1.93711 1.88985 1.89022 1.89412 2.85015 -1.30717 0.73525 -0.14826 2.84685 0.40818 -2.79544 -2.45904 0.77869 0.02021 -3.12388 3.12712 1.00730 -1.03357 -0.11770 2.99688 3.03448 -0.13412 3.09508 -0.01870 -0.13854 3.03087 -0.00011 3.12609 -3.05788 0.06832 1.85699 -1.43208 -1.37396 1.62015 -1.07351 3.12147 1.01835 -3.12964 1.06534 -1.03778 1.01736 -1.07084 3.10923 3.09199 -0.05214 -1.13360 2.00546 1.03532 -2.10881 3.09556 -0.03013 0.01983 -3.10586 -3.10154 0.04317 -0.02069 3.12402 -3.09631 0.03380 0.01790 -3.13518 0.00179 -3.12800 3.14019 0.01040 0.08808 -3.06033 3.13653 -0.01189 3.06026 -0.07580 0.01697 -3.11908 0.00872 -3.14050 -3.14151 -0.00755 -0.00365 3.13357 -3.13637 0.00084 3.10139 -1.07752 0.99457 -0.04887 2.05540 -2.15569 3.13388 -0.00017 -0.00091 -3.13496 -0.00927 3.13669 3.12675 -0.01047 -3.13822 1.05761 -1.05167 -1.07551 3.12032 1.01105 1.07732 -1.01004 -3.11932 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00029 -0.00025 -0.00036 0.00010 0.00006 -0.00011 -0.00012 0.00053 0.00050 -0.00001 0.00007 0.00084 0.00088 0.00087 -0.00007 0.00000 -0.00001 0.00005 0.00012 0.00005 0.00027 0.00020 -0.00004 0.00000 -0.00017 -0.00013 -0.00020 -0.00024 -0.00005 -0.00010 -0.00046 -0.00049 -0.00045 -0.00040 -0.00043 -0.00039 -0.00045 -0.00048 -0.00044 0.00044 0.00052 0.00047 0.00056 0.00056 0.00064 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00012 -0.00002 -0.00005 0.00005 0.00004 -0.00007 0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00007 0.00007 0.00014 -0.00001 -0.00001 -0.00008 -0.00008 0.00087 0.00091 0.00092 0.00094 0.00098 0.00099 0.00002 -0.00005 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00003 0.00017 0.00017 0.00017 0.00008 0.00008 0.00008 0.00017 0.00017 0.00017 -0.00001 -0.00003 -0.00005 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00002 0.00005 0.00000 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-0.00015 -0.00011 0.00020 0.00029 -0.00005 -0.00016 0.00107 0.00112 0.00111 0.00022 0.00009 0.00025 0.00012 -0.00023 -0.00010 -0.00051 -0.00038 0.00003 -0.00001 0.00028 0.00024 0.00065 0.00067 0.00038 0.00040 0.00008 0.00007 0.00009 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00012 -0.00022 -0.00012 -0.00023 -0.00013 -0.00023 0.00009 0.00012 0.00004 0.00008 -0.00009 -0.00005 -0.00005 -0.00001 0.00022 0.00015 0.00009 0.00003 -0.00002 0.00005 -0.00006 0.00001 0.00002 0.00004 -0.00007 -0.00005 -0.00004 -0.00003 0.00005 0.00006 0.00002 0.00008 0.00011 0.00017 -0.00002 -0.00010 -0.00012 -0.00020 0.00121 0.00125 0.00125 0.00131 0.00134 0.00134 0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00007 -0.00002 0.00006 0.00016 0.00015 0.00016 0.00008 0.00007 0.00008 0.00011 0.00010 0.00011 0.00002 -0.00003 -0.00011 0.00009 0.00007 -0.00013 0.00016 0.00006 0.00007 0.00015 0.00003 -0.00003 -0.00008 -0.00005 0.00011 -0.00006 0.00004 0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00021 -0.00008 0.00004 -0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00001 -0.00009 0.00002 0.00006 -0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00009 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00007 -0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00012 0.00003 -0.00001 0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00022 -0.00019 -0.00025 -0.00002 -0.00004 -0.00027 -0.00024 0.00073 0.00079 -0.00006 -0.00009 0.00191 0.00200 0.00198 0.00015 0.00009 0.00023 0.00017 -0.00011 -0.00005 -0.00024 -0.00018 -0.00001 0.00000 0.00011 0.00011 0.00045 0.00043 0.00032 0.00031 -0.00037 -0.00042 -0.00036 -0.00040 -0.00045 -0.00039 -0.00044 -0.00048 -0.00043 0.00032 0.00030 0.00035 0.00033 0.00043 0.00041 0.00010 0.00009 0.00007 0.00006 -0.00010 -0.00007 -0.00008 -0.00004 0.00010 0.00014 0.00004 0.00008 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00001 -0.00010 -0.00007 0.00001 -0.00001 0.00006 0.00005 0.00002 0.00015 0.00019 0.00031 -0.00003 -0.00011 -0.00020 -0.00028 0.00208 0.00215 0.00217 0.00225 0.00232 0.00233 0.00006 -0.00007 0.00003 -0.00009 -0.00001 0.00007 0.00001 0.00008 0.00033 0.00032 0.00033 0.00016 0.00015 0.00016 0.00028 0.00027 0.00028 3.41092 2.66657 2.68813 2.68677 2.80262 2.63915 2.66118 2.65901 2.61211 2.84060 2.35654 2.36577 2.44535 2.43919 2.78896 2.67312 2.66607 2.85146 2.89477 2.91406 2.08860 2.67055 2.67487 2.67215 2.06876 2.65034 2.06521 2.67765 2.67022 2.06490 2.67453 2.66830 2.83733 2.08302 2.08316 2.08459 2.65237 2.65922 2.06654 2.06688 2.06509 2.87912 2.08712 2.08744 2.08835 2.08484 2.08445 2.01329 2.12885 2.03236 2.16474 2.05483 2.06356 2.07804 2.18011 2.02166 1.87053 1.86801 1.90993 1.97685 1.94786 1.88830 2.15286 2.00864 2.11998 2.09571 2.06823 2.11891 2.08251 2.07269 2.12788 2.07993 2.08090 2.12236 2.17194 1.91950 2.18158 2.04850 2.14127 2.08943 2.08667 2.07495 2.12150 2.10508 2.06606 2.11201 1.91161 1.91382 1.93594 1.90354 1.89536 1.90319 2.09120 2.08733 2.10464 2.09524 2.08961 2.09833 2.17197 1.91482 2.19639 2.08126 2.11108 2.09082 2.09059 2.09832 2.09426 1.85811 1.85987 1.97113 1.83722 1.96388 1.96399 1.86333 1.88056 1.88451 1.96918 1.96972 1.89261 1.91210 1.93915 1.93713 1.88985 1.89021 1.89411 2.84993 -1.30736 0.73500 -0.14828 2.84681 0.40792 -2.79567 -2.45831 0.77948 0.02015 -3.12396 3.12903 1.00930 -1.03160 -0.11755 2.99697 3.03472 -0.13395 3.09497 -0.01875 -0.13878 3.03069 -0.00012 3.12609 -3.05777 0.06843 1.85744 -1.43164 -1.37364 1.62046 -1.07388 3.12105 1.01799 -3.13004 1.06489 -1.03817 1.01692 -1.07133 3.10880 3.09231 -0.05184 -1.13325 2.00578 1.03575 -2.10840 3.09566 -0.03004 0.01990 -3.10580 -3.10165 0.04310 -0.02077 3.12398 -3.09620 0.03394 0.01794 -3.13510 0.00181 -3.12801 3.14017 0.01035 0.08804 -3.06034 3.13643 -0.01196 3.06026 -0.07581 0.01703 -3.11903 0.00874 -3.14036 -3.14132 -0.00723 -0.00368 3.13346 -3.13658 0.00056 3.10347 -1.07536 0.99674 -0.04662 2.05772 -2.15336 3.13394 -0.00024 -0.00088 -3.13506 -0.00928 3.13675 3.12676 -0.01039 -3.13789 1.05793 -1.05134 -1.07535 3.12047 1.01120 1.07760 -1.00977 -3.11904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.007730 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.347339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.805 1.4111 1.4226 1.4217 1.483 1.3966 1.4082 1.4071 1.3822 1.5031 1.247 1.2519 1.2941 1.2908 1.4758 1.4146 1.4108 1.5089 1.5319 1.542 1.1052 1.4132 1.4155 1.4141 1.0947 1.4025 1.0929 1.417 1.413 1.0927 1.4153 1.412 1.5014 1.1023 1.1024 1.1031 1.4036 1.4072 1.0936 1.0937 1.0928 1.5236 1.1045 1.1046 1.1051 1.1033 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 115.3547 121.9863 116.45 124.0286 117.7341 118.2343 119.0639 124.9072 115.8357 107.1727 107.0288 109.4361 113.2641 111.6009 108.1925 123.3504 115.0879 121.464 120.0775 118.5011 121.4028 119.3202 118.7565 121.9171 119.1727 119.2231 121.6039 124.4435 109.9781 124.9957 117.3652 122.6894 119.7175 119.5581 118.884 121.5545 120.6138 118.3734 121.0108 109.5244 109.6552 110.9234 109.0633 108.5959 109.0457 119.8163 119.5973 120.5853 120.0472 119.7261 120.2259 124.4455 109.7111 125.8432 119.2474 120.9545 119.7966 119.7817 120.2239 119.9939 106.458 106.5663 112.9387 105.2648 112.5221 112.5277 106.7629 107.7549 107.9729 112.8262 112.8533 108.4351 109.5552 111.1047 110.9884 108.2804 108.3018 108.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 163.3015 -74.8952 42.1269 -8.4945 163.1123 23.3871 -160.1669 -140.8926 44.6155 1.1578 -178.9849 179.171 57.7138 -59.2194 -6.744 171.7083 173.8631 -7.6846 177.3348 -1.0716 -7.9377 173.6559 -0.0064 179.1116 -175.2035 3.9145 106.3978 -82.052 -78.7221 92.828 -61.5077 178.8469 58.3473 -179.3153 61.0393 -59.4603 58.2907 -61.3548 178.1457 177.1579 -2.9873 -64.9506 114.9042 59.3195 -120.8257 177.3625 -1.7266 1.1364 -177.9527 -177.7053 2.4734 -1.1857 178.993 -177.4052 1.9365 1.0256 -179.6326 0.1027 -179.2209 179.9195 0.5959 5.0468 -175.344 179.7097 -0.681 175.3397 -4.3429 0.9725 -178.7101 0.4997 -179.9375 -179.9951 -0.4323 -0.209 179.5402 -179.701 0.0482 177.6968 -61.7371 56.9848 -2.8 117.766 -123.5121 179.558 -0.01 -0.0521 -179.6201 -0.5314 179.7189 179.1497 -0.6001 -179.8068 60.5963 -60.2563 -61.6219 178.7812 57.9286 61.7257 -57.8712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 446.65400959999977 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6.279996 6.659418 5.116660 0.000000 2.905539 4.103105 2.910558 2.833457 8.201584 4.576870 8.421299 8.404795 6.403040 10.224725 10.700814 9.812012 7.443413 8.709639 5.766165 8.381300 6.058008 6.946411 8.010563 3.438457 8.174803 2.189025 9.531171 2.166100 3.925433 7.642864 1.093747 3.451033 2.718544 7.908154 9.232437 9.445780 5.431205 7.023120 9.114283 10.341061 10.060295 9.004265 5.018882 0.000000 5.717921 2.416015 3.759933 3.823614 5.794800 4.639097 6.350755 7.169953 4.591801 8.377282 9.288806 8.255413 6.010170 6.224484 5.137284 7.051211 4.932910 6.348114 6.335043 3.433386 7.210316 2.177480 6.425836 3.912956 2.170708 5.500275 3.445732 1.092802 2.757009 6.328142 7.645267 7.255988 4.262544 6.773872 8.189102 7.174453 6.986173 5.571438 2.504043 4.355002 0.000000 8.043792 6.983472 8.384721 6.457568 5.006243 7.518571 2.119351 4.772179 2.714770 7.567859 9.414661 8.156094 6.188583 4.109114 7.203655 7.551997 5.976892 8.409111 5.154415 6.887720 8.558444 6.642752 5.013727 7.105155 6.551535 2.697617 6.993112 6.418618 6.996116 1.104462 2.201522 4.253045 5.040780 9.335742 9.580448 5.999991 4.816784 5.269036 6.717587 7.451095 6.474786 0.000000 8.312156 5.823625 7.559672 5.762600 5.055045 7.592736 2.122313 5.609650 2.724034 8.025832 9.897487 8.609168 6.542624 4.130129 7.381530 7.938548 6.206125 8.652801 5.616671 6.753223 8.894112 6.020313 4.556638 7.047069 6.082277 2.711905 6.714319 5.679514 6.156580 1.104632 2.201987 4.637275 5.206806 9.547622 9.941937 5.648838 4.290235 4.493399 6.194659 7.248099 5.461217 1.792112 0.000000 10.256290 7.898150 9.529296 7.485593 6.995102 9.867473 3.401203 7.053007 4.909057 9.654458 11.669055 10.398036 8.555573 5.793926 9.616615 9.911712 8.385612 10.845748 7.415229 9.078521 10.975480 8.254916 6.179165 9.208508 8.548602 4.579657 8.818637 8.115368 8.196034 2.160941 1.105106 5.885858 7.424604 11.773122 11.990280 7.173722 5.553232 6.412215 8.709499 9.160563 7.927359 2.550368 2.551520 0.000000 10.783738 8.046852 9.934646 8.119383 6.245905 9.902538 2.686839 6.737955 4.685578 8.945259 11.078985 9.809092 8.172799 4.895614 9.488018 9.472241 8.184111 10.635675 6.939333 9.181282 10.625418 8.527370 4.904101 9.564410 8.455725 4.001422 9.263812 8.101056 8.560856 2.179203 1.103251 5.033797 7.311291 11.615152 11.597746 5.844306 4.101951 5.163911 8.399557 9.782231 7.742031 3.116050 2.550071 1.789769 0.000000 10.576317 8.920310 10.574201 8.625067 6.203757 9.843297 2.682166 6.056345 4.677741 8.534312 10.647373 9.411430 7.889637 4.875280 9.347722 9.148116 8.009094 10.435759 6.568287 9.278232 10.343450 8.975531 5.328862 9.605136 8.796742 3.989191 9.465832 8.632922 9.181308 2.177585 1.103044 4.679904 7.191480 11.439006 11.286781 6.181812 4.647500 5.848600 8.789576 9.931816 8.485010 2.548047 3.115196 1.789843 1.790853 0.000000 0.1388495 0.0853118 0.0588994 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= 327 327 327 327 327 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 24310 NPrTT= 125945 LenC2= 18652 LenP2D= 55597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.05D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 329 329 329 329 329 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2071.13474882192 -2070.47327254743 0.661476274492 -2068.98460826082 1.488664286609 -2071.60818531822 -2.623577057404 -2071.76193574771 -0.153750429493 -2071.58790037839 0.174035369328 -2071.80432787948 -0.216427501097 -2071.84430048973 -0.039972610251 -2071.84679061382 -0.002490124085 -2071.84798754764 -0.001196933818 -2071.84800500632 -0.000017458682 -2071.84797242970 0.000032576614 -2071.84797585673 -0.000003427023 -2071.84796307590 0.000012780832 -2071.84797794283 -0.000014866933 -2071.84798120164 -0.000003258810 -2071.84798125241 -0.000000050767 -2071.84798125544 -0.000000003029 -2071.84798125560 -0.000000000164 -2071.84798125572 -0.000000000117 -2071.84798126 20 2.065788866180e+03 -1.142682996672e+04 4.013192278786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79562675e-01 -3.96908011e-01 -3.45632332e-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 34 35 36 37 38 39 40 41 42 43 44 45 46 17 9 9 9 8 8 8 8 8 8 8 7 6 6 6 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 -0.007224928 0.010448565 0.037090846 -0.003717817 -0.003328565 -0.041545253 0.038397276 0.020370482 0.016249658 -0.007755688 -0.038996919 0.024071676 0.022055436 0.017075362 -0.007019453 0.020708295 0.027883628 0.015699409 -0.024304310 0.001778251 0.003307130 -0.035432184 -0.016264179 0.026419607 0.035753328 0.008105588 -0.007142253 0.001586256 -0.019626760 -0.049149139 -0.027540506 0.012243865 0.036420506 -0.010900418 -0.003482522 0.003229358 0.005295705 -0.010185239 -0.001522275 -0.008226852 -0.031923613 0.002664078 -0.020701492 -0.009277007 -0.005437729 0.023631306 0.013852314 0.007023694 0.000383743 -0.007612814 0.002759943 0.000606322 0.013253142 -0.002595980 0.014056536 0.024050564 -0.012636260 -0.001193843 -0.004137237 -0.008012977 -0.005019499 0.007980000 -0.002099982 0.001165978 -0.000394627 -0.005700404 -0.009941525 -0.005595416 -0.007903818 0.009294805 -0.006500601 -0.014762462 0.003093330 -0.002349335 -0.010108012 -0.020797344 0.013142110 0.002768295 0.008643110 -0.004252615 0.005268777 -0.003285837 0.001683631 -0.011868104 -0.017886953 0.012884314 0.001662873 0.022623388 -0.024154930 0.000350188 -0.009608127 -0.000255532 0.001637116 -0.006570941 0.001178500 0.004958490 0.003719796 -0.003194784 -0.000308540 0.003258561 0.004109655 -0.000328202 -0.004135215 0.001786427 -0.002416169 -0.004698542 0.002771084 0.002936029 -0.000695950 -0.004606342 0.002159861 0.003945441 0.000807030 -0.004228590 -0.005030130 0.002946529 -0.000936796 0.001420817 -0.000654431 0.004935250 0.002114097 -0.002322893 -0.003788382 0.006190561 0.004775529 0.001499109 0.005343669 0.003520596 -0.004698038 0.005397091 -0.003157080 -0.000267273 -0.002870798 -0.003250870 -0.004955403 -0.001145945 -0.001122854 0.006319603 0.049149139 0.014001031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2071.90094017190 -2071.90097412145 -0.000033949551 -2071.90097397758 0.000000143877 -2071.90097415975 -0.000000182177 -2071.90097424550 -0.000000085743 -2071.90097433602 -0.000000090521 -2071.90097434321 -0.000000007198 -2071.90097434334 -0.000000000126 -2071.90097434336 -0.000000000021 -2071.90097434338 -0.000000000024 -2071.90097434 10 2.063537390442e+03 -1.132582788248e+04 3.964422287448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74385 1.22400 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0.75243 0.52380 0.92327 0.84021 0.86904 0.16353 0.13862 0.10941 1.17464 0.81395 0.80975 0.23246 0.88154 0.79834 0.75561 0.05883 0.05403 0.15119 1.17436 0.81398 0.75314 0.54761 0.91233 0.82256 0.88550 0.16574 0.11467 0.11371 1.17438 0.81403 0.75273 0.57745 0.87532 0.84011 0.89841 0.06756 0.18964 0.17808 1.17488 0.81370 0.81532 0.35337 0.82786 0.76313 0.69294 0.10355 0.09367 0.09832 1.17445 0.81421 0.75217 0.60623 0.76356 0.88947 0.91751 0.08833 0.05672 0.16386 1.17421 0.81437 0.72614 0.68393 0.93147 0.85628 0.93579 0.21405 0.11053 0.22239 0.50509 0.21834 0.50389 0.16598 0.50849 0.21510 0.50509 0.20150 0.50717 0.24447 0.50584 0.25572 0.50801 0.26342 0.50997 0.20734 0.50663 0.20580 0.50981 0.21835 0.51226 0.24948 0.51286 0.25548 0.50639 0.27544 0.50853 0.26158 0.50816 0.25634 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 42 43 44 45 46 Cl F F F O O O O O O O N C C C 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 0.010162 -0.162746 -0.162510 -0.163505 -0.248550 -0.269862 -0.264791 -0.196831 -0.245450 -0.188551 -0.202771 0.027305 0.276730 -0.071029 0.378881 0.188615 -0.478603 -0.367923 0.150941 0.490126 -0.339264 0.314687 -0.697478 -0.322282 -0.308707 0.269653 -0.303595 -0.367703 0.263252 -0.226517 -0.669158 0.276575 0.330132 0.276407 0.293412 0.248359 0.238443 0.228568 0.282691 0.287573 0.271842 0.238256 0.231663 0.218164 0.229883 0.235505 0.00000 8.82115534e-01 -8.49193614e-01 -8.01238059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2421 -2.1584 -2.0365 3.7193 -234.1228 -154.9897 -182.9433 8.8835 9.1713 -1.4088 -43.4375 35.6956 7.7420 8.8835 9.1713 -1.4088 50.6350 -119.6650 -77.0121 -34.5766 -40.7014 -6.3126 -4.9087 -20.3105 -8.6331 -18.3434 -14183.9738 -6997.4494 -1371.5315 468.8195 229.1584 -229.4750 -453.6048 -7.8250 -304.1212 -3468.2649 -2252.7875 -1508.7946 -43.5574 20.8539 -31.4252 0 -2071.9009743 3.106E-9 1.199E-5 -32.294741,26.5387862,5.7559548,6.6046588,6.8186078,-1.0474332 C01 [X(C19H15Cl1F3N1O7)] 0.8821155 -0.8491936 -0.8012381 @ -0.000000775 -0.000001156 -0.000001805 0.000002861 0.000017454 0.000018952 -0.000015594 -0.000006292 0.000013652 -0.000002778 -0.000010057 0.000003952 0.000004810 0.000035809 0.000006802 0.000005838 0.000018456 -0.000012726 -0.000027061 -0.000007464 0.000012561 -0.000003631 -0.000003990 0.000002393 -0.000003204 -0.000009465 -0.000003963 0.000006745 0.000004993 0.000001102 0.000019589 -0.000025212 -0.000007382 -0.000039284 0.000014100 0.000008052 -0.000035988 0.000037274 -0.000013754 -0.000019511 -0.000027946 0.000003160 -0.000004250 -0.000028858 0.000010303 0.000033868 -0.000024761 0.000007553 0.000014820 0.000000871 0.000003373 -0.000006575 0.000008074 0.000005437 -0.000002624 -0.000021037 -0.000018857 -0.000008499 -0.000006895 -0.000001151 0.000001190 0.000007828 -0.000008536 -0.000001317 0.000008928 0.000000408 0.000006481 0.000006206 0.000003542 0.000005355 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AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46ClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000062276 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H15ClF3NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.65400959999977 0 1 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46ClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32504.inp" -scrdir="/scratch/" chk=000062276-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 000062276 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 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 0 2 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 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 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| 0.000131 0.000030 0.090850 0.025229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045993e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3225.9672538345 348 816 348 118 118 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 46 46 46 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 0 0 0 0 0 446.65400959999977 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3.772049 2.843091 6.453315 1.415486 2.433755 2.467590 0.000000 7.090015 8.295346 9.399374 8.454041 1.396644 4.955015 4.254464 1.247011 3.061498 2.617660 4.302478 3.022964 1.508921 2.433924 3.783872 2.592454 2.474396 4.346314 0.000000 2.794478 5.052685 5.029246 5.028178 5.529862 1.407054 7.097586 5.984540 4.777553 7.124454 7.423908 6.586984 4.368972 6.469563 2.462074 5.134633 2.969681 3.678137 5.284214 0.000000 6.273856 9.423505 9.832798 9.659661 4.656726 3.676467 7.966472 4.620930 6.175999 3.640177 2.767797 2.483770 2.466802 6.096180 2.430211 1.414054 2.836939 1.402488 3.878918 4.870041 0.000000 4.096780 2.428385 2.431932 2.431330 6.851091 4.219581 7.158740 7.606806 5.184358 9.212675 9.922083 8.937422 6.535873 7.316800 5.161391 7.573309 5.214605 6.443281 6.995546 2.816089 7.544877 0.000000 9.628065 8.101814 9.914365 8.880295 2.426440 7.511735 2.992048 4.208167 3.536774 4.882673 6.976494 5.790801 4.799282 1.531874 6.616790 5.743729 5.339074 7.347296 3.700241 7.295498 6.965004 7.882425 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6.350754 7.169953 4.591801 8.377282 9.288805 8.255412 6.010169 6.224484 5.137283 7.051211 4.932910 6.348114 6.335042 3.433386 7.210316 2.177480 6.425835 3.912955 2.170708 5.500275 3.445732 1.092801 2.757009 6.328142 7.645266 7.255987 4.262544 6.773872 8.189101 7.174452 6.986172 5.571437 2.504043 4.355002 0.000000 8.043792 6.983472 8.384721 6.457568 5.006243 7.518571 2.119351 4.772179 2.714769 7.567859 9.414660 8.156094 6.188583 4.109113 7.203655 7.551997 5.976892 8.409110 5.154415 6.887720 8.558444 6.642752 5.013727 7.105154 6.551535 2.697616 6.993112 6.418618 6.996116 1.104461 2.201522 4.253045 5.040779 9.335742 9.580447 5.999990 4.816784 5.269036 6.717586 7.451094 6.474785 0.000000 8.312156 5.823625 7.559673 5.762601 5.055046 7.592736 2.122313 5.609650 2.724034 8.025832 9.897487 8.609168 6.542624 4.130129 7.381530 7.938548 6.206125 8.652801 5.616671 6.753224 8.894113 6.020314 4.556638 7.047069 6.082278 2.711905 6.714319 5.679515 6.156580 1.104633 2.201986 4.637275 5.206807 9.547623 9.941937 5.648837 4.290235 4.493399 6.194659 7.248100 5.461217 1.792112 0.000000 10.256291 7.898150 9.529296 7.485594 6.995103 9.867473 3.401204 7.053008 4.909057 9.654458 11.669055 10.398037 8.555573 5.793926 9.616616 9.911712 8.385613 10.845749 7.415229 9.078522 10.975481 8.254916 6.179165 9.208508 8.548603 4.579658 8.818637 8.115369 8.196034 2.160941 1.105106 5.885859 7.424605 11.773122 11.990280 7.173722 5.553232 6.412216 8.709499 9.160564 7.927358 2.550369 2.551520 0.000000 10.783738 8.046851 9.934646 8.119383 6.245905 9.902538 2.686839 6.737955 4.685577 8.945259 11.078985 9.809092 8.172799 4.895614 9.488017 9.472240 8.184111 10.635674 6.939332 9.181281 10.625418 8.527369 4.904101 9.564409 8.455725 4.001421 9.263812 8.101056 8.560856 2.179202 1.103251 5.033797 7.311290 11.615152 11.597746 5.844306 4.101951 5.163911 8.399556 9.782230 7.742030 3.116050 2.550070 1.789769 0.000000 10.576317 8.920310 10.574202 8.625067 6.203758 9.843298 2.682167 6.056346 4.677741 8.534312 10.647373 9.411431 7.889637 4.875281 9.347722 9.148116 8.009095 10.435759 6.568287 9.278233 10.343451 8.975532 5.328862 9.605136 8.796743 3.989191 9.465833 8.632923 9.181309 2.177585 1.103044 4.679905 7.191481 11.439007 11.286781 6.181813 4.647501 5.848600 8.789576 9.931817 8.485010 2.548048 3.115196 1.789843 1.790853 0.000000 C19H15ClF3NO7 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 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46ClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1388495 0.0853118 0.0588994 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= 24310 NPrTT= 125945 LenC2= 18652 LenP2D= 55597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.05D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 329 329 329 329 329 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2071.18954781672 -2071.31268026332 -0.123132446593 -2067.89264984861 3.420030414702 -2071.49504058409 -3.602390735474 -2071.43278424400 0.062256340087 -2071.73748489679 -0.304700652787 -2071.78578305761 -0.048298160822 -2071.82501671844 -0.039233660831 -2071.89965408526 -0.074637366814 -2071.90006340299 -0.000409317733 -2071.90046860449 -0.000405201506 -2071.90058371697 -0.000115112473 -2071.90061402662 -0.000030309654 -2071.90062837403 -0.000014347405 -2071.90063742674 -0.000009052716 -2071.90096189923 -0.000324472487 -2071.90094782454 0.000014074691 -2071.90096203020 -0.000014205662 -2071.90095966237 0.000002367828 -2071.90096921727 -0.000009554898 -2071.90096993511 -0.000000717834 -2071.90096994209 -0.000000006980 -2071.90096994266 -0.000000000572 -2071.90096994271 -0.000000000048 -2071.90096994272 -0.000000000011 -2071.90096994 25 2.063537462231e+03 -1.132582828609e+04 3.964422600081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386698 IEndB= 386698 NGot= 402653184 MDV= 402404579 LenX= 402404579 LenY= 402283034 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 8.82D+02 2.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 1.00D+03 8.24D+00. 138 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 2.21D+00 1.11D-01. 138 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 2.91D-03 4.43D-03. 119 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 8.82D-07 6.56D-05. 31 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 7.27D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 1.92D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.86D-14 Solved reduced A of dimension 705 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.069 -29.745 286.135 -20.192 -16.673 175.879 625.580 -34.498 560.928 -43.416 -43.135 339.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10160.500S Sat Jun 3 06:34:58 2017 -100.73171 -24.32111 -24.31327 -24.31248 -18.85264 -18.82768 -18.82433 -18.80986 -18.80872 -18.78454 -18.78090 -14.22050 -10.16734 -10.05570 -10.05010 -10.02254 -10.01982 -10.00503 -9.99415 -9.99300 -9.97468 -9.97382 -9.97203 -9.96325 -9.95868 -9.95722 -9.95706 -9.95276 -9.95164 -9.91327 -9.90877 -9.21049 -7.03679 -7.02244 -7.02166 -1.20072 -1.12727 -1.11894 -1.11873 -1.03762 -1.03717 -1.02388 -0.96350 -0.95677 -0.94948 -0.85339 -0.83890 -0.80432 -0.77005 -0.75504 -0.74585 -0.73497 -0.71380 -0.71167 -0.68285 -0.65254 -0.63030 -0.62132 -0.60850 -0.59573 -0.58698 -0.57060 -0.55538 -0.53727 -0.53145 -0.52776 -0.52671 -0.51163 -0.50477 -0.48829 -0.48557 -0.47831 -0.47366 -0.47158 -0.45245 -0.44461 -0.44416 -0.43673 -0.42978 -0.42814 -0.42626 -0.41735 -0.41353 -0.40661 -0.40413 -0.40211 -0.39989 -0.39459 -0.38731 -0.38052 -0.37414 -0.37180 -0.37133 -0.36984 -0.36765 -0.36416 -0.35860 -0.35666 -0.35504 -0.35312 -0.34510 -0.33673 -0.33317 -0.32314 -0.32052 -0.31769 -0.29316 -0.28460 -0.28099 -0.27873 -0.27700 -0.26895 -0.26609 -0.25942 -0.25098 -0.24815 -0.24595 -0.24050 -0.14717 -0.09989 -0.08902 -0.08197 -0.06983 -0.06519 -0.05481 -0.04643 0.01853 0.02084 0.02340 0.03215 0.03337 0.04500 0.05268 0.06608 0.07645 0.08191 0.08948 0.09476 0.09553 0.09782 0.10464 0.11404 0.11645 0.12638 0.13054 0.13274 0.13856 0.14340 0.14756 0.14854 0.15297 0.15542 0.15935 0.16528 0.17054 0.17394 0.17671 0.18044 0.18392 0.18452 0.19742 0.20632 0.21548 0.21800 0.22589 0.22936 0.23771 0.24092 0.24425 0.24517 0.25389 0.25685 0.25881 0.25983 0.26753 0.27332 0.27628 0.28262 0.28864 0.29203 0.29578 0.30064 0.30390 0.30869 0.30951 0.31302 0.32492 0.32801 0.32932 0.33225 0.34326 0.34615 0.34863 0.35067 0.35698 0.36284 0.36465 0.37187 0.37792 0.38118 0.38567 0.38831 0.39495 0.40279 0.40733 0.41319 0.42008 0.42529 0.44029 0.44503 0.44872 0.45995 0.46297 0.47045 0.47567 0.48430 0.49535 0.49995 0.51059 0.51478 0.51696 0.52647 0.55333 0.56049 0.56400 0.57352 0.58009 0.58576 0.59752 0.60251 0.61805 0.62841 0.64184 0.65108 0.65456 0.66407 0.67103 0.67737 0.68604 0.70102 0.71420 0.71923 0.73231 0.74390 0.74647 0.75822 0.76627 0.76769 0.77985 0.79191 0.80105 0.81259 0.82177 0.82715 0.85003 0.85361 0.85616 0.86111 0.86416 0.88775 0.89623 0.90859 0.91043 0.91668 0.92378 0.92918 0.93438 0.94523 0.94670 0.95684 0.97841 0.98447 0.98752 1.00304 1.01540 1.02229 1.03570 1.04074 1.05292 1.05330 1.06508 1.06981 1.07426 1.07954 1.08917 1.09986 1.12234 1.12741 1.13450 1.14920 1.16178 1.17826 1.19235 1.23453 1.24130 1.24836 1.27377 1.31111 1.32673 1.36159 1.37516 1.41186 1.44541 1.59314 1.65532 1.68740 1.73204 1.73941 1.75429 1.77946 1.78258 1.84685 2.18047 5.85378 5.88405 5.88691 8.82448 22.19314 22.25287 22.37360 22.37529 22.47118 22.47984 22.48671 22.52529 22.54097 22.54624 22.56141 22.59544 22.60378 22.61128 22.63627 22.65306 22.68520 22.73502 22.75368 31.34009 41.44812 41.48503 41.51242 41.52306 41.53185 41.53489 41.55252 52.88522 52.92250 53.05050 217.73108 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 42 43 44 45 46 Cl F F F O O O O O O O N C C C 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 0.010134 -0.162756 -0.162536 -0.163514 -0.248570 -0.269855 -0.264800 -0.196883 -0.245448 -0.188562 -0.202767 0.027319 0.276669 -0.071174 0.378830 0.188585 -0.478480 -0.367831 0.151083 0.490187 -0.339354 0.314597 -0.697470 -0.322233 -0.308725 0.269731 -0.303582 -0.367740 0.263352 -0.226511 -0.669225 0.276586 0.330115 0.276383 0.293435 0.248355 0.238451 0.228577 0.282667 0.287575 0.271853 0.238264 0.231666 0.218175 0.229902 0.235524 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 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C 0.010134 -0.162756 -0.162536 -0.163514 -0.248570 -0.269855 -0.264800 -0.196883 -0.245448 -0.188562 -0.202767 0.027319 0.276669 0.205412 0.378830 0.188585 -0.148365 -0.091447 0.151083 0.490187 -0.045919 0.314597 0.017914 -0.322233 -0.026058 0.269731 -0.016007 -0.095887 0.263352 0.243419 0.014376 0.00000 -8.54104261e-01 9.51632993e-01 -7.11367608e-01 3.41069000e+02 -2.97448310e+01 2.86134735e+02 -2.01915188e+01 -1.66727719e+01 1.75878742e+02 -17.7024 -4.9891 -2.4298 -0.0014 -0.0011 0.0010 4.7092 8.2296 9.5466 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6286 8.0167 9.2053 19.2369 22.8909 28.5342 30.0513 47.4541 61.8525 78.0543 87.3573 94.6617 103.1956 118.7485 130.9715 135.3000 141.6557 150.2737 164.9656 190.4903 195.0465 222.7622 227.7839 242.9317 252.1931 267.7160 280.8322 284.4764 313.1179 326.5024 345.4109 353.4005 354.7306 366.6764 382.1546 393.6386 426.9839 439.6661 445.5965 461.8489 472.5354 479.8475 530.9831 534.1083 585.9853 602.6640 613.7908 621.1021 645.1468 646.2522 662.7462 663.9213 681.5954 711.1507 717.0722 733.1506 741.3055 772.2866 780.6275 799.3135 807.0489 821.2240 834.5283 839.6205 849.6753 883.5744 884.0100 926.4124 931.3913 964.6706 984.7861 988.4874 1010.3541 1017.8513 1026.1278 1034.5249 1035.3192 1050.1613 1080.3623 1095.1226 1113.8512 1124.8183 1135.5896 1139.6529 1156.5211 1164.4503 1173.4285 1211.0112 1227.7116 1243.5874 1250.2565 1252.3479 1275.2501 1289.5717 1294.5210 1307.5324 1356.9817 1359.9640 1373.9979 1392.8245 1400.2208 1402.5861 1405.0817 1407.8644 1464.1810 1466.7226 1469.9736 1473.0531 1478.4884 1484.6333 1485.8760 1577.2942 1589.3915 1602.2807 1615.9289 1628.7295 1643.3735 2998.5014 3007.7332 3015.9341 3039.1441 3076.4406 3095.3577 3111.5248 3111.9947 3118.7814 3153.8507 3164.7496 3172.1140 3175.0058 3185.7153 3192.4998 17.9863 7.4402 6.8835 5.9235 7.0882 4.8954 9.3362 3.4040 5.4838 9.4694 7.7844 10.1092 7.3064 2.3903 5.2706 10.0429 8.4353 6.2010 7.7964 4.6125 10.3231 1.2056 2.4384 8.4198 1.5789 5.0114 5.5542 10.1014 9.5424 9.3106 6.4123 4.4302 8.2647 8.0877 4.1844 9.4797 6.3414 3.8895 4.3655 5.9766 5.9810 7.9242 8.1208 7.6027 8.0190 9.4802 5.3763 5.8921 6.8436 6.3703 5.5152 8.7269 8.7705 4.6882 5.2283 5.7525 5.7467 8.7307 9.1732 1.1025 3.8487 3.5811 1.4669 6.1134 1.5119 1.4936 3.5762 1.7582 2.8334 1.4483 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