Gaussian 09 GINC-KIMIK2029 CBGUSER 000284296 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12785.inp" -scrdir="/scratch/" chk=000284296.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 000284296 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 8 9 27 10 11 12 28 13 29 14 30 14 31 32 1.5366 1.5364 1.1065 1.108 1.5356 1.1087 1.1073 1.5375 1.1083 1.1079 1.5385 1.1081 1.1071 1.5065 1.1102 1.1094 1.4986 1.1084 1.111 1.3415 1.4844 1.0897 1.4033 1.4036 1.3975 1.0882 1.3971 1.0881 1.3985 1.0885 1.3989 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 113.6763 110.2434 108.9582 109.8359 108.4608 105.307 114.3458 109.7097 109.2986 109.0417 108.5364 105.5322 114.1606 108.7737 109.9535 108.5388 109.4261 105.6268 114.1628 108.614 109.7466 109.2076 108.809 105.9818 112.4279 109.8247 109.065 109.7848 109.9422 105.5648 111.9682 109.3617 109.3364 109.9979 110.3712 105.6026 124.0409 115.2564 120.7021 123.8131 115.1083 121.0671 120.0089 120.2182 119.7717 119.9798 119.7508 120.2694 119.966 119.8364 120.197 120.1963 119.8529 119.9508 120.2113 119.8585 119.9302 119.8747 120.0733 120.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 27 7 27 7 27 6 27 6 27 10 11 10 11 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 105.3262 -17.5267 -132.7929 -18.4956 -141.3485 103.3852 -133.5952 103.5519 -11.7144 -76.4059 162.2258 47.0066 47.6369 -73.7314 171.0494 162.2376 40.8693 -74.3499 -56.0714 -178.1844 66.3743 67.1428 -54.9702 -170.4115 -178.3688 59.5181 -55.9232 78.1489 -44.4023 -159.6402 -160.3531 77.0957 -38.1422 -45.5482 -168.0994 76.6627 -48.767 -170.9495 73.872 73.02 -49.1625 -164.3411 -171.7235 66.094 -49.0845 -83.4425 96.2908 39.1312 -141.1356 154.8446 -25.4222 91.6254 -87.1501 -146.5562 34.6682 -30.4234 150.801 0.9321 179.6377 -178.7873 -0.0817 -103.4977 76.1058 76.2452 -104.1513 179.5107 -0.475 -0.0946 179.9197 -179.6452 0.6354 -0.0407 -179.7601 0.1231 -179.9239 -179.8912 0.0618 0.1482 -179.8288 179.8665 -0.1105 -0.016 179.9412 -179.969 -0.0117 -0.1201 179.9227 179.857 -0.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6844 LenP2D= 23322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00427 0.00562 0.00678 0.01078 0.01348 0.01602 0.01763 0.01781 0.02047 0.02089 0.02097 0.02106 0.02111 0.02116 0.02127 0.02186 0.02687 0.03186 0.03301 0.03894 0.04300 0.04563 0.04622 0.04922 0.05107 0.05303 0.05838 0.06596 0.07152 0.08071 0.08680 0.08838 0.08978 0.09025 0.09247 0.09568 0.10172 0.12619 0.12727 0.12924 0.14732 0.15147 0.15402 0.15925 0.15975 0.16000 0.16020 0.16067 0.19623 0.21759 0.21997 0.22028 0.23443 0.23573 0.24953 0.25548 0.27832 0.28099 0.28332 0.29088 0.29140 0.31010 0.32340 0.32514 0.32617 0.32703 0.32763 0.32775 0.32799 0.32807 0.32824 0.32902 0.32934 0.32950 0.34161 0.34835 0.34923 0.34989 0.35025 0.35083 0.35295 0.36281 0.41613 0.42243 0.44284 0.45542 0.45746 0.47128 0.55416 RFO step: Lambda=-1.11360292D-07. 1 2 0.00083766 0.00000035 0.00000034 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.94331 2.93701 2.09806 2.09475 2.92998 2.09231 2.09459 2.94780 2.09696 2.09541 2.95049 2.09603 2.09652 2.89015 2.09316 2.08926 2.85573 2.09234 2.09126 2.58806 2.83110 2.07794 2.69370 2.69068 2.66631 2.07120 2.66810 2.07083 2.67298 2.07157 2.67225 2.07142 2.07063 2.02834 1.91571 1.89429 1.90904 1.86275 1.84416 2.01963 1.89897 1.90577 1.90907 1.87147 1.85164 2.03945 1.88150 1.90350 1.87497 1.90038 1.85542 2.00482 1.89430 1.90984 1.90522 1.88489 1.85942 1.99865 1.89253 1.87063 1.93018 1.91157 1.85390 1.96157 1.89336 1.89245 1.92470 1.92603 1.86262 2.12263 2.06422 2.09604 2.17844 2.03332 2.07028 2.10458 2.12712 2.05146 2.11778 2.07793 2.08717 2.11592 2.09066 2.07615 2.09959 2.08929 2.09421 2.10151 2.08794 2.09372 2.07998 2.10192 2.10126 1.74825 -0.40861 -2.42229 -0.42897 -2.58583 1.68367 -2.43654 1.68978 -0.32390 -1.22281 2.94840 0.94087 0.95782 -1.15416 3.12150 2.94511 0.83313 -1.17440 -0.92701 -3.06464 1.19596 1.22456 -0.91307 -2.93565 -3.05801 1.08754 -0.93504 1.29836 -0.86615 -2.86076 -2.86941 1.24927 -0.74534 -0.86690 -3.03141 1.25716 -0.90013 -3.03293 1.23372 1.23161 -0.90120 -2.91772 -3.03661 1.11377 -0.90276 -1.46787 1.64745 0.67644 -2.49142 2.71381 -0.45405 1.58014 -1.50913 -2.58810 0.60582 -0.53459 2.65933 0.07772 -3.11722 -3.03713 0.05112 -2.46316 0.68634 0.65258 -2.48110 -3.11769 0.05070 0.01632 -3.09847 3.11789 0.00909 -0.01602 -3.12482 -0.00804 -3.13445 3.10661 -0.01980 0.00748 -3.12874 3.11654 -0.01968 -0.00110 -3.13570 3.12527 -0.00933 0.00138 3.13598 3.13758 -0.01100 0.00004 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00009 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00007 0.00005 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0.00041 0.00076 0.00075 0.00055 0.00052 0.00051 0.00031 0.00067 0.00066 0.00046 -0.00040 -0.00085 -0.00073 -0.00118 -0.00070 -0.00115 -0.00052 -0.00029 -0.00041 -0.00018 -0.00029 -0.00006 0.00011 -0.00013 0.00057 0.00033 -0.00022 -0.00030 -0.00066 -0.00075 0.00002 -0.00022 0.00009 -0.00014 0.00008 0.00023 0.00000 0.00016 -0.00005 0.00027 0.00018 0.00051 -0.00014 0.00018 -0.00029 0.00002 -0.00009 0.00020 -0.00042 -0.00013 0.00019 -0.00010 -0.00013 -0.00042 2.94344 2.93706 2.09803 2.09470 2.93009 2.09226 2.09453 2.94781 2.09692 2.09534 2.95041 2.09597 2.09651 2.89047 2.09304 2.08923 2.85590 2.09233 2.09113 2.58808 2.83107 2.07801 2.69372 2.69061 2.66618 2.07120 2.66815 2.07080 2.67300 2.07155 2.67212 2.07139 2.07062 2.02810 1.91577 1.89427 1.90884 1.86312 1.84425 2.01963 1.89889 1.90576 1.90895 1.87154 1.85180 2.03882 1.88162 1.90360 1.87506 1.90063 1.85556 2.00467 1.89422 1.90998 1.90519 1.88490 1.85956 1.99858 1.89236 1.87094 1.93011 1.91150 1.85399 1.96142 1.89353 1.89238 1.92468 1.92598 1.86275 2.12270 2.06419 2.09599 2.17876 2.03317 2.07010 2.10443 2.12733 2.05140 2.11781 2.07785 2.08722 2.11597 2.09075 2.07601 2.09960 2.08932 2.09416 2.10148 2.08782 2.09387 2.07999 2.10181 2.10136 1.74936 -0.40728 -2.42110 -0.42744 -2.58409 1.68528 -2.43513 1.69141 -0.32241 -1.22317 2.94826 0.94045 0.95717 -1.15458 3.12079 2.94465 0.83290 -1.17491 -0.92777 -3.06519 1.19522 1.22360 -0.91383 -2.93660 -3.05881 1.08695 -0.93582 1.29855 -0.86569 -2.86048 -2.86943 1.24952 -0.74527 -0.86658 -3.03082 1.25757 -0.89937 -3.03218 1.23427 1.23213 -0.90068 -2.91741 -3.03594 1.11444 -0.90230 -1.46827 1.64660 0.67571 -2.49261 2.71311 -0.45520 1.57962 -1.50942 -2.58851 0.60564 -0.53488 2.65927 0.07784 -3.11734 -3.03656 0.05145 -2.46338 0.68604 0.65191 -2.48185 -3.11768 0.05048 0.01642 -3.09861 3.11797 0.00932 -0.01602 -3.12467 -0.00809 -3.13418 3.10679 -0.01930 0.00734 -3.12857 3.11625 -0.01965 -0.00119 -3.13550 3.12485 -0.00946 0.00156 3.13588 3.13745 -0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.004238 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.152164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 8 9 27 10 11 12 28 13 29 14 30 14 31 32 1.5575 1.5542 1.1102 1.1085 1.5505 1.1072 1.1084 1.5599 1.1097 1.1088 1.5613 1.1092 1.1094 1.5294 1.1077 1.1056 1.5112 1.1072 1.1066 1.3695 1.4982 1.0996 1.4254 1.4238 1.411 1.096 1.4119 1.0958 1.4145 1.0962 1.4141 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 116.2155 109.7623 108.5347 109.3801 106.7274 105.6628 115.716 108.803 109.1925 109.3817 107.2275 106.0914 116.8516 107.8022 109.0627 107.428 108.8837 106.3075 114.8676 108.5355 109.4256 109.1613 107.9963 106.5372 114.5141 108.4342 107.1793 110.5909 109.5252 106.2205 112.3894 108.4814 108.4297 110.277 110.3533 106.7201 121.6177 118.2711 120.0941 124.8155 116.5006 118.6182 120.5836 121.8749 117.54 121.3398 119.0566 119.5859 121.2334 119.786 118.9545 120.2978 119.7073 119.9891 120.4079 119.6303 119.9611 119.1744 120.4314 120.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 27 7 27 7 27 6 27 6 27 10 11 10 11 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 100.1676 -23.4116 -138.7871 -24.5782 -148.1574 96.4671 -139.6036 96.8172 -18.5583 -70.0617 168.9308 53.9077 54.8793 -66.1283 178.8487 168.7425 47.735 -67.2881 -53.1136 -175.591 68.5236 70.1622 -52.3152 -168.2006 -175.2109 62.3117 -53.5737 74.3908 -49.6266 -163.9095 -164.4048 71.5778 -42.705 -49.6698 -173.6872 72.0299 -51.5737 -173.7743 70.6872 70.5658 -51.6348 -167.1733 -173.985 63.8144 -51.7241 -84.1027 94.3921 38.7572 -142.748 155.4901 -26.0151 90.5353 -86.4666 -148.2873 34.7109 -30.6298 152.3683 4.4532 -178.6034 -174.0146 2.9288 -141.1286 39.3246 37.39 -142.1568 -178.6307 2.9049 0.9352 -177.5291 178.6418 0.5208 -0.9182 -179.0392 -0.4607 -179.5909 177.9957 -1.1345 0.4284 -179.2638 178.5647 -1.1274 -0.063 -179.6624 179.0648 -0.5346 0.0789 179.6785 179.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536649 0.000000 1.536445 2.572576 0.000000 2.581633 1.535590 3.569805 0.000000 2.580337 3.280888 1.537459 3.697557 0.000000 3.093548 2.580537 3.548810 1.538515 3.018787 0.000000 3.258236 3.246173 2.529956 3.365138 1.506504 2.506516 0.000000 3.457358 2.961052 3.314047 2.517483 2.516278 1.498568 1.341467 0.000000 4.440817 4.371565 3.416672 4.650288 2.526139 3.867984 1.484422 2.456921 0.000000 4.806688 4.505809 3.856867 5.029054 3.479823 4.615146 2.501241 3.222425 1.403253 0.000000 5.565055 5.662584 4.411799 5.811063 3.250098 4.785844 2.504148 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0.80399 0.88408 -0.13415 0.11073 -0.07997 1.17437 0.81396 0.75326 0.53544 0.93407 0.80822 0.88432 0.13129 0.21520 0.17071 1.17436 0.81399 0.75220 0.53366 0.92107 0.81223 0.89521 0.04220 0.23992 0.22927 1.17439 0.81410 0.75588 0.50645 0.92342 0.80426 0.89322 -0.02622 0.22163 0.16552 1.17439 0.81411 0.75602 0.50554 0.93298 0.80081 0.88685 0.07205 0.18384 0.09750 1.17438 0.81415 0.75476 0.51895 0.94021 0.80436 0.87821 0.13536 0.17629 0.05124 0.51547 0.29263 0.51631 0.28122 0.51406 0.27673 0.51669 0.28063 0.51630 0.27540 0.51484 0.26740 0.51536 0.28310 0.51560 0.27628 0.51307 0.28688 0.51378 0.26094 0.51369 0.28359 0.51398 0.28609 0.52006 0.23192 0.51931 0.23836 0.51948 0.23455 0.52005 0.25202 0.52001 0.25187 0.52002 0.24936 0.5665 -0.2493 0.1171 0.6299 -79.6257 -86.0859 -81.9886 0.6516 0.0622 2.1862 2.9410 -3.5191 0.5782 0.6516 0.0622 2.1862 -57.4128 5.9575 1.7409 -2.4631 0.3942 2.6438 -15.1727 0.0682 -2.5225 -9.6290 -3078.8155 -645.3323 -548.7540 -7.1809 9.9983 -20.0684 -1.6070 12.3266 19.7202 -662.9052 -619.6062 -191.3806 39.9350 3.1401 -1.1289 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 0 168.14979999999997 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557530 0.000000 1.554198 2.641992 0.000000 2.631652 1.550477 3.618188 0.000000 2.653102 3.353625 1.559906 3.744497 0.000000 3.146510 2.622546 3.573287 1.561333 3.036356 0.000000 3.348185 3.336355 2.598488 3.423179 1.529404 2.553936 0.000000 3.537440 3.044053 3.378344 2.553210 2.531973 1.511186 1.369543 0.000000 4.520674 4.432064 3.517452 4.678766 2.598854 3.914045 1.498153 2.485504 0.000000 5.196534 4.725794 4.426819 4.969464 3.818847 4.465908 2.539579 3.011348 1.425447 0.000000 5.410025 5.620141 4.126236 5.942984 3.099003 5.058402 2.554348 3.708569 1.423849 2.436413 0.000000 6.481316 6.048026 5.588969 6.357069 5.002458 5.860116 3.841716 4.386111 2.472818 1.410952 2.818302 0.000000 6.654004 6.770798 5.353643 7.145046 4.476367 6.324058 3.851275 4.891716 2.470954 2.815675 1.411899 2.439366 0.000000 7.126788 6.962749 5.990698 7.331182 5.278144 6.671353 4.363904 5.174708 2.865963 2.450561 2.452397 1.414481 1.414095 0.000000 1.110245 2.197254 2.189375 2.679193 2.873817 2.991867 3.715567 3.744811 5.067038 5.884526 5.893585 7.218580 7.226195 7.814540 0.000000 1.108496 2.179979 2.153141 3.458664 3.550639 4.204667 4.339902 4.602119 5.372864 5.970991 6.188326 7.174605 7.356752 7.801603 1.768029 0.000000 2.182536 1.107203 2.669364 2.183868 3.283425 2.953194 2.945561 2.815804 3.732781 3.810970 4.975966 5.069300 5.995489 6.044243 3.048613 2.757333 0.000000 2.188502 1.108409 3.469886 2.156504 4.399284 3.541789 4.420661 4.079260 5.427829 5.570833 6.625355 6.827629 7.713282 7.810632 2.776963 2.299301 1.770529 0.000000 2.168280 3.553952 1.109664 4.547204 2.168303 4.479968 3.504314 4.377321 4.317374 5.332197 4.636541 6.390344 5.821711 6.609812 2.536460 2.372702 3.697772 4.237435 0.000000 2.184212 2.847516 1.108846 4.038953 2.186886 4.144761 2.768940 3.655774 3.261966 3.930050 3.885337 4.960186 4.924480 5.395300 3.100050 2.522542 2.473373 3.557291 1.775357 0.000000 3.559291 2.174312 4.477945 1.109173 4.568592 2.192001 3.933778 2.886334 4.973922 4.959094 6.338983 6.276880 7.416926 7.400018 3.751843 4.285934 2.451350 2.484150 5.476477 4.698968 0.000000 2.953689 2.186093 4.189735 1.109432 4.410585 2.176910 4.337911 3.485268 5.684470 6.061376 6.884492 7.455709 8.140119 8.398056 2.654048 3.619748 3.091092 2.439741 4.954572 4.765752 1.778096 0.000000 2.821816 3.614536 2.180125 3.681806 1.107655 2.780522 2.181180 2.739113 3.450125 4.682977 3.905291 5.909817 5.314135 6.181021 2.594790 3.768725 3.840775 4.642243 2.559461 3.089514 4.623520 4.122151 0.000000 3.543028 4.374715 2.162037 4.846680 1.105587 4.071374 2.166024 3.391985 2.675795 4.027445 2.625590 4.986884 3.940672 4.961291 3.774721 4.280630 4.199327 5.383208 2.348644 2.564011 5.642424 5.508741 1.770134 0.000000 4.189939 3.548859 4.669642 2.181675 4.010990 1.107220 3.390458 2.160870 4.622830 5.062983 5.747247 6.401202 6.955971 7.245645 3.912743 5.215359 3.886410 4.329601 5.545888 5.241171 2.452877 2.514674 3.630513 4.979853 0.000000 2.909510 2.945203 3.267681 2.180575 2.669724 1.106646 2.739489 2.161403 4.219330 5.052902 5.146284 6.433402 6.507373 7.067178 2.438643 3.963473 3.465948 3.877265 3.970221 4.085427 3.085748 2.433819 2.056526 3.656710 1.776410 0.000000 4.484896 3.724048 4.350557 3.101517 3.524306 2.230634 2.127765 1.099600 2.668643 2.725389 3.944672 3.990934 4.906053 4.934239 4.760687 5.504006 3.318198 4.643827 5.383019 4.449433 3.041944 4.068792 3.798709 4.265862 2.461223 3.090396 0.000000 4.947318 4.171536 4.500999 4.331093 4.092052 4.066408 2.740738 2.767912 2.179624 1.096033 3.431151 2.172355 3.911316 3.439850 5.659007 5.708727 3.222940 4.912412 5.519606 4.020075 4.133314 5.439156 4.879371 4.556486 4.608950 4.835547 2.314445 0.000000 5.377130 5.851227 4.003975 6.155382 2.836829 5.161928 2.777989 4.003006 2.185954 3.436354 1.095834 3.913812 2.166186 3.436662 5.707585 6.150714 5.380886 6.891532 4.304555 3.991353 6.710612 6.985868 3.470181 2.075953 5.863168 5.015832 4.448078 4.346780 0.000000 7.148370 6.531857 6.397647 6.824224 5.936458 6.478479 4.712518 5.061713 3.460269 2.173826 3.914431 1.096227 3.435407 2.180036 7.937751 7.791094 5.497362 7.196230 7.246404 5.697562 6.578454 7.933025 6.841228 6.007741 6.950653 7.169789 4.510087 2.495423 5.010012 0.000000 7.431788 7.696736 6.035808 8.095535 5.137281 7.212032 4.726439 5.826617 3.457971 3.911793 2.173780 3.435249 1.096149 2.179322 7.954629 8.096242 6.967598 8.650021 6.344438 5.651581 8.431439 9.053354 5.908101 4.415120 7.838797 7.286402 5.898559 5.007439 2.484424 4.345373 0.000000 8.168842 7.990214 7.015044 8.382711 6.345346 7.746752 5.459621 6.244938 3.961691 3.444985 3.446272 2.184361 2.183604 1.095729 8.884412 8.799330 7.036483 8.797959 7.589092 6.364054 8.401525 9.459495 7.252429 5.968332 8.291641 8.159488 5.939850 4.345759 4.339987 2.517428 2.515912 0.000000 1.3905188 0.3891541 0.3581789 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= 174 174 174 174 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6819 LenP2D= 23142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.200813617554 -543.292823736483 -0.092010118929 -543.492236130587 -0.199412394104 -543.494327322803 -0.002091192216 -543.496561061864 -0.002233739061 -543.496967340959 -0.000406279094 -543.496987891821 -0.000020550862 -543.496992530544 -0.000004638723 -543.496958107738 0.000034422806 -543.496958537418 -0.000000429680 -543.496958462599 0.000000074819 -543.496958643316 -0.000000180717 -543.496958650719 -0.000000007403 -543.496958651116 -0.000000000397 -543.496958651211 -0.000000000095 -543.496958651210 0.000000000001 -543.496958651 16 5.410440532220e+02 -2.990092194320e+03 1.040875963207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22881477e-01 -9.80847840e-02 4.60516135e-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 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 0.003203985 -0.008126871 0.000082096 0.003216921 -0.001205231 -0.009248181 0.001602093 -0.009967640 0.007616413 0.007399866 0.002310882 -0.008695537 -0.000601989 0.002292709 0.013678093 0.004310949 0.007990169 0.008566860 -0.013715803 -0.003919382 0.006704694 0.010601187 0.015166462 -0.004700585 0.009635988 0.002238081 -0.001550572 0.002110942 -0.001755174 -0.004333944 -0.000750536 0.000616020 0.005568072 -0.003769934 -0.005254806 -0.008811731 -0.007021941 0.003574657 0.006999674 -0.009597420 -0.002348622 -0.002744775 0.000318816 0.000667138 0.001528662 -0.000847545 -0.000747897 0.000255722 0.001158614 -0.000162908 0.000765146 0.001060076 0.001514201 -0.001024681 0.000152598 0.000063367 0.001353770 0.000319490 -0.000334743 -0.000427745 -0.000302289 0.000506614 -0.000970400 0.001463481 -0.000085485 0.000571554 0.001569857 -0.003207574 0.000025191 -0.000352367 0.000745676 -0.002624220 0.000541904 -0.000592373 -0.000898039 -0.000195989 -0.000464373 -0.002185320 -0.006390188 0.000629758 -0.004301543 0.004048030 -0.001154466 -0.002965101 0.001911128 0.002854396 0.004238606 -0.001616597 -0.002689489 -0.004357847 -0.003917146 0.001934817 0.003042354 -0.005546178 -0.001087913 -0.001156685 0.015166462 0.004759800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.506798350020 -543.506812058594 -0.000013708575 -543.506811912620 0.000000145975 -543.506812145609 -0.000000232990 -543.506812161836 -0.000000016227 -543.506812164040 -0.000000002204 -543.506812164199 -0.000000000158 -543.506812164226 -0.000000000028 -543.506812164226 0.000000000001 -543.506812164 9 5.404365133614e+02 -2.965506633016e+03 1.028926651153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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0.75464 0.52400 0.91953 0.75835 0.92570 0.07379 0.24375 0.04520 1.17442 0.81417 0.75481 0.53132 0.92862 0.76355 0.91041 0.14090 0.24487 -0.01589 0.51361 0.29949 0.51546 0.28980 0.51339 0.27592 0.51586 0.28689 0.51541 0.28446 0.51313 0.27361 0.51459 0.28601 0.51445 0.28231 0.51381 0.28777 0.51679 0.27772 0.51360 0.28733 0.51505 0.28206 0.51718 0.24710 0.51664 0.24123 0.51780 0.25734 0.51643 0.26068 0.51650 0.26113 0.51609 0.25649 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 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 -0.365586 -0.392631 -0.400965 -0.408528 -0.569201 -0.466765 0.381486 -0.357764 0.337460 -0.414772 -0.415747 -0.233198 -0.233496 -0.247178 0.186898 0.194742 0.210698 0.197253 0.200123 0.213261 0.199402 0.203238 0.198423 0.205491 0.199071 0.202888 0.235719 0.242128 0.224864 0.222887 0.222373 0.227425 0.00000 2.73659364e-01 -1.25272234e-01 1.44342382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6956 -0.3184 0.0367 0.7659 -79.2620 -88.7821 -79.4857 1.9267 0.1919 -1.1881 3.2479 -6.2721 3.0242 1.9267 0.1919 -1.1881 -53.2583 2.2522 1.9682 4.2694 -6.2789 1.6090 -20.1247 0.8864 -0.5827 -1.3806 -3161.9038 -560.7246 -661.7216 37.0343 -12.1820 -15.3035 63.7668 -8.7254 70.1457 -679.2955 -635.8919 -214.0244 32.0334 -9.6501 2.4258 0 -543.5068122 4.144E-9 3.015E-5 2.4147426,-4.663184,2.2484414,1.4324322,0.1426726,-0.8833235 C01 [X(C14H18)] 0.2736594 -0.1252722 0.0144342 @ 0.000041217 -0.000013814 0.000033159 -0.000027024 -0.000036012 -0.000071283 -0.000063134 -0.000075460 -0.000008233 0.000022268 0.000033509 -0.000029685 0.000041374 -0.000011703 0.000125091 0.000062635 0.000058206 0.000010792 -0.000040772 0.000056747 -0.000082965 0.000005214 -0.000029323 0.000006315 -0.000002725 -0.000017446 0.000034449 -0.000036980 -0.000017032 -0.000007097 0.000014216 -0.000013297 -0.000012972 0.000019106 0.000028270 0.000016506 -0.000034834 -0.000036504 -0.000028011 0.000025137 0.000030859 0.000053874 -0.000023773 -0.000001670 -0.000002197 0.000011867 0.000019617 -0.000024622 0.000008248 0.000019951 0.000021118 -0.000012102 0.000009062 0.000009354 0.000009955 0.000009441 -0.000008234 0.000031954 0.000019572 0.000008987 -0.000014460 -0.000006228 0.000018225 -0.000012505 0.000000328 0.000002232 -0.000004121 -0.000036741 -0.000035826 0.000005213 0.000014025 -0.000016903 -0.000003499 -0.000009077 -0.000004875 -0.000011352 -0.000007999 -0.000050006 -0.000024836 0.000004160 0.000002995 -0.000003110 0.000014565 0.000018561 -0.000010358 0.000004833 -0.000005698 -0.000005981 -0.000013646 0.000021017 0.000022682 0.000011221 0.000007646 0.000010481 -0.000008413 -0.000001713 168.14979999999997 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000284296 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13399.inp" -scrdir="/scratch/" chk=000284296-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 000284296 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000088 0.034531 0.011382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.668710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.6366513982 176 408 176 51 51 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 32 32 32 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 0 168.14979999999997 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557530 0.000000 1.554198 2.641992 0.000000 2.631653 1.550477 3.618188 0.000000 2.653102 3.353624 1.559906 3.744497 0.000000 3.146511 2.622547 3.573287 1.561333 3.036356 0.000000 3.348186 3.336355 2.598488 3.423179 1.529404 2.553936 0.000000 3.537440 3.044053 3.378344 2.553210 2.531974 1.511186 1.369543 0.000000 4.520674 4.432064 3.517453 4.678767 2.598854 3.914045 1.498153 2.485504 0.000000 5.196534 4.725794 4.426819 4.969464 3.818847 4.465908 2.539579 3.011348 1.425447 0.000000 5.410025 5.620141 4.126236 5.942984 3.099003 5.058401 2.554347 3.708569 1.423848 2.436413 0.000000 6.481317 6.048026 5.588970 6.357070 5.002458 5.860116 3.841716 4.386112 2.472818 1.410953 2.818302 0.000000 6.654004 6.770797 5.353643 7.145045 4.476367 6.324057 3.851274 4.891716 2.470954 2.815675 1.411899 2.439366 0.000000 7.126788 6.962748 5.990698 7.331182 5.278144 6.671352 4.363904 5.174708 2.865963 2.450561 2.452397 1.414481 1.414095 0.000000 1.110245 2.197253 2.189374 2.679192 2.873817 2.991868 3.715567 3.744811 5.067038 5.884526 5.893585 7.218580 7.226195 7.814539 0.000000 1.108496 2.179979 2.153141 3.458663 3.550639 4.204667 4.339902 4.602119 5.372863 5.970990 6.188326 7.174604 7.356751 7.801602 1.768029 0.000000 2.182537 1.107203 2.669364 2.183868 3.283425 2.953194 2.945562 2.815804 3.732781 3.810969 4.975966 5.069300 5.995488 6.044242 3.048613 2.757333 0.000000 2.188502 1.108408 3.469886 2.156504 4.399283 3.541789 4.420660 4.079259 5.427829 5.570832 6.625354 6.827629 7.713281 7.810631 2.776963 2.299300 1.770529 0.000000 2.168280 3.553951 1.109665 4.547204 2.168302 4.479968 3.504314 4.377321 4.317375 5.332197 4.636541 6.390345 5.821711 6.609812 2.536460 2.372702 3.697772 4.237434 0.000000 2.184212 2.847516 1.108846 4.038953 2.186886 4.144762 2.768940 3.655775 3.261966 3.930049 3.885337 4.960186 4.924480 5.395300 3.100050 2.522542 2.473373 3.557291 1.775358 0.000000 3.559291 2.174311 4.477944 1.109173 4.568592 2.192001 3.933778 2.886334 4.973922 4.959094 6.338983 6.276880 7.416925 7.400018 3.751843 4.285933 2.451350 2.484149 5.476477 4.698967 0.000000 2.953689 2.186093 4.189735 1.109432 4.410585 2.176911 4.337911 3.485268 5.684470 6.061376 6.884492 7.455709 8.140119 8.398056 2.654048 3.619748 3.091093 2.439741 4.954572 4.765752 1.778097 0.000000 2.821816 3.614536 2.180125 3.681806 1.107655 2.780522 2.181180 2.739113 3.450125 4.682977 3.905290 5.909818 5.314135 6.181021 2.594791 3.768725 3.840775 4.642243 2.559461 3.089515 4.623520 4.122151 0.000000 3.543028 4.374715 2.162037 4.846680 1.105587 4.071373 2.166023 3.391985 2.675795 4.027445 2.625589 4.986884 3.940671 4.961291 3.774722 4.280630 4.199327 5.383207 2.348645 2.564011 5.642424 5.508741 1.770135 0.000000 4.189940 3.548860 4.669643 2.181675 4.010991 1.107220 3.390458 2.160870 4.622830 5.062983 5.747247 6.401202 6.955971 7.245645 3.912744 5.215359 3.886411 4.329600 5.545889 5.241172 2.452877 2.514675 3.630513 4.979853 0.000000 2.909510 2.945202 3.267680 2.180574 2.669723 1.106646 2.739489 2.161402 4.219329 5.052902 5.146283 6.433402 6.507373 7.067177 2.438643 3.963473 3.465948 3.877264 3.970220 4.085427 3.085747 2.433819 2.056525 3.656710 1.776410 0.000000 4.484896 3.724048 4.350557 3.101517 3.524306 2.230634 2.127765 1.099600 2.668643 2.725389 3.944672 3.990935 4.906053 4.934239 4.760687 5.504006 3.318199 4.643827 5.383019 4.449433 3.041944 4.068793 3.798709 4.265862 2.461222 3.090395 0.000000 4.947318 4.171536 4.501000 4.331093 4.092053 4.066407 2.740738 2.767912 2.179624 1.096034 3.431152 2.172356 3.911316 3.439850 5.659007 5.708727 3.222940 4.912412 5.519606 4.020076 4.133314 5.439156 4.879371 4.556486 4.608950 4.835547 2.314446 0.000000 5.377130 5.851227 4.003976 6.155382 2.836829 5.161928 2.777989 4.003006 2.185953 3.436353 1.095833 3.913813 2.166185 3.436662 5.707586 6.150714 5.380886 6.891532 4.304556 3.991354 6.710612 6.985869 3.470181 2.075953 5.863168 5.015832 4.448078 4.346781 0.000000 7.148370 6.531857 6.397647 6.824224 5.936458 6.478478 4.712518 5.061712 3.460269 2.173826 3.914430 1.096226 3.435406 2.180035 7.937750 7.791093 5.497361 7.196230 7.246403 5.697561 6.578454 7.933025 6.841228 6.007740 6.950653 7.169788 4.510088 2.495423 5.010011 0.000000 7.431788 7.696736 6.035808 8.095535 5.137281 7.212032 4.726438 5.826617 3.457971 3.911793 2.173781 3.435249 1.096149 2.179322 7.954629 8.096241 6.967597 8.650020 6.344438 5.651581 8.431439 9.053354 5.908101 4.415120 7.838797 7.286401 5.898559 5.007440 2.484423 4.345373 0.000000 8.168842 7.990214 7.015045 8.382711 6.345347 7.746752 5.459622 6.244939 3.961692 3.444985 3.446273 2.184362 2.183605 1.095730 8.884413 8.799330 7.036483 8.797959 7.589093 6.364055 8.401525 9.459496 7.252430 5.968333 8.291642 8.159488 5.939850 4.345759 4.339988 2.517428 2.515913 0.000000 C14H18 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 0 168.14979999999997 AuxInfo=1/0/N:2,4,1,14,6,3,12,13,8,5,10,11,7,9/E:(7,8)(11,12)/CRV:4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:32CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s7;s9;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3905186 0.3891541 0.3581790 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= 7260 NPrTT= 36394 LenC2= 6819 LenP2D= 23142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.231773853709 -543.318135773995 -0.086361920286 -543.500602092172 -0.182466318177 -543.499634372378 0.000967719794 -543.505574972010 -0.005940599632 -543.506984468364 -0.001409496355 -543.507004167013 -0.000019698649 -543.507009964656 -0.000005797643 -543.506857325706 0.000152638950 -543.506857590342 -0.000000264636 -543.506857616983 -0.000000026640 -543.506857737348 -0.000000120366 -543.506857745789 -0.000000008441 -543.506857746033 -0.000000000244 -543.506857746058 -0.000000000025 -543.506857746049 0.000000000009 -543.506857746 16 5.404362691782e+02 -2.965506405716e+03 1.028926627394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095534. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.44D-15 1.01D-09 XBig12= 3.54D+02 1.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.44D-15 1.01D-09 XBig12= 5.90D+01 2.20D+00. 96 vectors produced by pass 2 Test12= 6.44D-15 1.01D-09 XBig12= 2.37D-01 5.77D-02. 96 vectors produced by pass 3 Test12= 6.44D-15 1.01D-09 XBig12= 4.44D-05 7.13D-04. 46 vectors produced by pass 4 Test12= 6.44D-15 1.01D-09 XBig12= 1.25D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 6.44D-15 1.01D-09 XBig12= 1.24D-12 7.59D-08. 1 vectors produced by pass 6 Test12= 6.44D-15 1.01D-09 XBig12= 7.63D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.645 -11.822 137.738 -12.330 -10.351 107.224 336.601 -38.024 267.062 -37.573 -33.686 187.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.200S 2018-03-30T02:14:24.000+02:00 -9.91070 -9.90215 -9.90186 -9.90149 -9.90120 -9.89976 -9.89887 -9.89121 -9.89002 -9.88971 -9.88912 -9.88852 -9.88604 -9.88291 -0.77509 -0.74256 -0.70431 -0.69194 -0.66893 -0.66098 -0.60675 -0.59772 -0.54187 -0.54003 -0.51655 -0.49777 -0.46772 -0.45112 -0.42191 -0.40629 -0.39808 -0.39286 -0.38565 -0.37260 -0.37046 -0.36403 -0.35510 -0.33049 -0.32031 -0.31682 -0.31040 -0.30226 -0.29430 -0.29272 -0.28532 -0.26870 -0.26449 -0.25870 -0.23609 -0.22104 -0.18688 -0.04973 -0.03304 0.00895 0.08947 0.09434 0.09851 0.10095 0.10997 0.11161 0.11815 0.12707 0.13473 0.13753 0.14284 0.14442 0.14705 0.15674 0.16311 0.16955 0.18298 0.18731 0.19516 0.19907 0.20603 0.21561 0.22809 0.22852 0.23620 0.24108 0.25755 0.26239 0.26731 0.27759 0.28434 0.28841 0.29651 0.30705 0.31398 0.31586 0.31984 0.33003 0.33749 0.34500 0.35468 0.36138 0.36943 0.37451 0.37821 0.38507 0.38789 0.39728 0.40545 0.41069 0.42340 0.42499 0.43476 0.44335 0.44368 0.46201 0.46566 0.48191 0.48259 0.50645 0.51489 0.52527 0.53860 0.54952 0.56384 0.60097 0.60633 0.62722 0.62916 0.63284 0.64807 0.67799 0.69084 0.70368 0.74368 0.79287 0.82808 0.88417 0.90164 0.90795 0.92113 0.95150 0.95773 0.98345 0.99569 1.01433 1.01680 1.03771 1.04838 1.06047 1.10676 1.11732 1.13262 1.13813 1.14829 1.15660 1.17206 1.19215 1.20372 1.23498 1.26306 1.29217 1.32165 1.36486 1.40313 1.44568 1.49096 1.51401 22.32352 22.49254 22.53201 22.56109 22.56881 22.59956 22.64376 22.65892 22.67434 22.68172 22.69476 22.70193 22.76594 22.78589 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 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 -0.365642 -0.392844 -0.400808 -0.408438 -0.569442 -0.466799 0.381677 -0.357678 0.337132 -0.414616 -0.415689 -0.233221 -0.233485 -0.247179 0.186925 0.194748 0.210775 0.197287 0.200121 0.213263 0.199379 0.203244 0.198486 0.205507 0.199080 0.202911 0.235659 0.242096 0.224862 0.222902 0.222364 0.227424 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 C C C C C C C C C C C C C C 0.016030 0.015218 0.012576 -0.005814 -0.165449 -0.064808 0.381677 -0.122019 0.337132 -0.172520 -0.190826 -0.010319 -0.011121 -0.019756 0.00000 2.72842938e-01 7.50301968e-02 1.03082857e-01 2.00644643e+02 -1.18219080e+01 1.37737525e+02 -1.23301806e+01 -1.03509270e+01 1.07224262e+02 -12.9384 -6.3190 -0.0008 -0.0005 -0.0004 11.0601 50.0114 58.2467 97.8969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.7308 58.1613 97.8664 156.6946 193.6130 212.5644 237.0307 256.5876 315.8521 356.9503 376.9583 406.5825 420.1235 432.4486 500.7275 519.0379 573.9187 613.7734 627.0189 700.9608 705.1024 733.0419 766.0592 778.3234 827.3627 847.1198 852.8746 870.8973 893.1091 900.9825 917.3433 971.8748 979.5937 987.5590 991.3150 1000.4386 1014.8231 1021.8639 1031.4185 1081.5013 1089.2010 1103.9715 1127.9750 1146.8559 1171.3117 1177.0664 1191.1711 1200.0719 1240.0323 1255.0401 1272.5352 1280.8066 1304.0738 1309.6416 1315.4549 1331.1841 1338.4039 1346.3332 1352.4687 1363.6906 1375.1183 1431.5030 1459.8044 1460.1420 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