Gaussian 09 GINC-KIMIK2065 CBGUSER 000050501 EM64L-G09RevD.01 16-May-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 325.6611999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15965.inp" -scrdir="/scratch/" chk=000050501.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 000050501 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 10 11 13 16 14 37 6 7 8 9 25 26 10 27 28 11 29 30 12 14 31 32 33 34 13 15 17 18 16 19 18 35 36 20 21 22 38 23 39 24 40 24 41 42 1.6995 1.4281 1.4279 1.3629 1.3585 1.3652 0.9726 1.4616 1.4696 1.4695 1.5055 1.093 1.0996 1.526 1.0925 1.0969 1.526 1.0978 1.0959 1.4015 1.3977 1.0949 1.0971 1.097 1.0947 1.3911 1.4198 1.3936 1.3972 1.3757 1.437 1.3982 1.0835 1.088 1.3977 1.3975 1.3949 1.0849 1.3949 1.0876 1.3947 1.0862 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 6 6 7 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 11 11 29 6 6 12 2 2 2 7 7 31 2 2 2 8 8 33 9 9 13 3 3 12 4 4 9 1 1 12 3 3 15 13 13 18 14 14 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 11 16 37 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 14 14 7 31 32 31 32 32 8 33 34 33 34 34 13 15 15 12 17 17 9 18 18 12 16 16 15 19 19 18 35 35 17 36 36 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 110.8174 106.8748 109.1702 110.7956 110.7951 110.0396 111.8711 110.9339 110.6721 109.9413 109.7457 103.3495 109.8467 112.4966 110.7785 104.9684 108.4437 110.082 109.8149 110.3034 110.3182 109.3763 108.9055 108.0853 122.3464 118.4015 119.2521 110.3905 107.6347 109.4499 109.9735 111.6831 107.5852 110.3833 109.5145 107.6922 111.6414 109.8961 107.5936 118.2446 135.9818 105.7736 110.2266 125.657 124.1165 120.6569 118.5876 120.7555 126.6099 127.0145 106.3756 110.7495 114.871 134.3796 116.3904 121.9294 121.6802 121.241 120.287 118.4721 120.1605 120.2372 119.6023 120.1999 122.3194 117.4323 120.1969 121.4441 118.3571 120.0025 120.0323 119.9626 120.0033 120.0222 119.9745 119.9952 120.0027 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 11 10 10 10 16 16 13 13 37 37 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 14 14 6 6 12 12 9 9 15 15 9 9 13 13 3 3 12 12 4 4 9 9 1 1 12 12 3 3 15 15 13 13 35 35 16 16 21 21 16 16 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 11 11 11 13 13 16 16 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 31 32 8 33 34 12 17 15 19 9 18 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 12 14 12 14 12 14 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 4 18 4 18 3 17 3 17 1 16 1 16 18 35 18 35 17 36 17 36 3 19 3 19 20 21 20 21 14 36 14 36 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -59.7214 -179.7578 63.597 59.772 -63.5329 179.7454 0.0098 179.9911 -0.0111 179.9698 -179.6432 0.2947 -59.9924 176.8436 62.7293 177.5742 54.4101 -59.7042 -179.4869 63.9812 -59.7048 -56.6146 -173.1466 63.1675 179.5216 58.903 -60.4344 56.6491 -63.9696 176.693 -90.0091 90.0408 33.7149 -146.2351 146.7437 -33.2063 57.9376 176.5564 -64.0737 179.1076 -62.2736 57.0963 -63.2576 55.3612 174.7311 -58.0306 64.0295 -176.6678 63.147 -174.7929 -55.4902 -178.9301 -56.87 62.4327 -179.9659 0.048 -0.0162 179.9977 -0.1017 179.9618 179.9466 0.0101 -179.995 0.0235 -0.005 -179.9866 0.0161 179.9855 -179.9712 -0.0018 179.9986 0.0239 -0.0227 -179.9974 -179.9478 0.0325 -0.01 179.9703 179.9772 0.0015 0.008 -179.9677 -149.9669 30.0657 30.0081 -149.9594 0.0154 -179.9652 179.9901 0.0095 -179.9472 2.6489 0.0204 -177.3835 179.9614 0.4694 -0.0063 -179.4982 -0.0216 -179.4282 177.5067 -1.9 -0.0068 -179.9145 179.5007 -0.4071 0.0084 -179.8816 179.4155 -0.4745 0.0057 179.8958 179.9135 -0.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14337 LenP2D= 44554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.03D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00553 0.00657 0.00759 0.01013 0.01308 0.01550 0.01913 0.01962 0.01991 0.02045 0.02107 0.02122 0.02126 0.02129 0.02137 0.02140 0.02143 0.02147 0.02153 0.02156 0.02157 0.02159 0.02159 0.02181 0.02238 0.02272 0.02425 0.02915 0.03339 0.04547 0.04993 0.05172 0.05590 0.05809 0.05864 0.06322 0.06355 0.06653 0.08665 0.08905 0.09010 0.09388 0.09816 0.10892 0.11515 0.11679 0.13235 0.13474 0.15145 0.15791 0.15920 0.16000 0.16000 0.16004 0.16009 0.16024 0.16034 0.16438 0.18707 0.21165 0.21910 0.21972 0.22082 0.22574 0.23086 0.23966 0.24290 0.24720 0.24975 0.25011 0.25302 0.26147 0.28284 0.28590 0.28886 0.30474 0.32562 0.33741 0.33874 0.33959 0.34018 0.34102 0.34161 0.34267 0.34276 0.34480 0.34594 0.34614 0.34754 0.34931 0.35089 0.35177 0.35257 0.35261 0.35320 0.35565 0.36597 0.37183 0.39136 0.40149 0.40233 0.41680 0.41949 0.42178 0.42988 0.43316 0.45036 0.45869 0.46077 0.46279 0.46348 0.46524 0.46856 0.47249 0.49416 0.51700 0.52813 0.53134 0.56988 RFO step: Lambda=-4.69957535D-08. 1 2 3 0.00130898 0.00000110 0.00000000 0.00000066 0.00000017 0.00000017 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.39898 2.78482 2.78348 2.65990 2.69760 2.67051 1.86822 2.81924 2.80664 2.80485 2.86952 2.08820 2.10385 2.90312 2.08876 2.11430 2.90582 2.11677 2.09181 2.69429 2.68025 2.08400 2.10039 2.10033 2.08399 2.69448 2.74490 2.64162 2.69388 2.63729 2.76587 2.66201 2.06491 2.07323 2.69264 2.69684 2.66437 2.06383 2.66059 2.06614 2.67217 2.07026 2.67399 2.07031 2.07014 1.90961 1.86567 1.93134 1.97247 1.95094 1.92773 1.95162 1.86585 1.94760 1.91271 1.90264 1.88172 1.91410 1.90378 1.94444 1.90955 1.91101 1.88043 1.91541 1.95114 1.89879 1.90232 1.90892 1.88672 2.14995 2.10878 2.02428 1.94299 1.84005 1.91250 1.94082 1.91052 1.91588 1.94145 1.91410 1.84159 1.90812 1.94116 1.91654 2.09004 2.37348 1.81962 1.93486 2.18140 2.16688 2.03488 2.09891 2.14935 2.18599 2.17999 1.91635 1.88819 2.00649 2.38849 2.02994 2.12315 2.13009 2.10570 2.09042 2.08706 2.13824 2.07580 2.06914 2.10091 2.09693 2.08534 2.10612 2.07835 2.09872 2.10615 2.08277 2.09427 2.10124 2.08685 2.09509 2.08281 2.09995 2.10043 -1.01332 -3.11983 1.10259 1.01190 -1.10106 3.11893 -0.01007 3.12176 0.00275 -3.13443 3.13778 -0.01264 -1.17667 3.01309 0.95962 2.91880 0.82538 -1.22809 3.07864 0.98764 -1.08599 -1.00435 -3.09535 1.11420 -3.06633 1.10396 -0.97836 1.00463 -1.10827 3.09260 -1.27281 1.84790 0.79292 -2.36956 2.84860 -0.31388 1.01455 3.06078 -1.10252 3.10201 -1.13494 0.98495 -1.12399 0.92224 3.04213 -1.01424 1.10222 -3.06163 1.12783 -3.03890 -0.91956 -3.09601 -0.97955 1.13979 3.10164 -0.05284 -0.02000 3.10871 0.02360 -3.10889 -3.13744 0.01326 -3.13791 0.01335 0.01291 -3.11900 -0.04239 -3.14111 3.08766 -0.01106 -3.12870 0.00870 0.00185 3.13926 -3.13065 0.00632 0.00152 3.13849 -3.09355 0.04219 0.00535 3.14109 -3.07593 0.06103 0.07180 -3.07442 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-0.00003 -0.00009 -0.00015 -0.00005 -0.00005 0.00007 0.00007 0.00003 -0.00001 0.00009 0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00001 0.00009 0.00005 -0.00007 -0.00003 -0.00002 0.00002 -0.00013 0.00011 0.00008 -0.00005 0.00029 -0.00001 -0.00001 0.00021 0.00012 0.00014 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00006 -0.00001 0.00000 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00005 -0.00003 -0.00024 -0.00019 -0.00010 -0.00011 -0.00002 -0.00009 0.00016 0.00010 -0.00004 0.00005 -0.00004 -0.00005 -0.00001 -0.00010 0.00015 0.00008 -0.00002 -0.00002 -0.00008 0.00001 0.00004 -0.00009 0.00000 0.00008 -0.00003 0.00006 -0.00003 -0.00006 0.00015 -0.00010 -0.00003 -0.00003 0.00005 0.00012 -0.00003 -0.00009 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00007 0.00007 -0.00011 0.00005 -0.00006 -0.00005 0.00011 0.00001 0.00001 -0.00002 0.00004 0.00009 -0.00012 -0.00011 0.00010 0.00001 0.00001 0.00006 -0.00008 0.00000 0.00007 -0.00007 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00022 -0.00017 -0.00007 0.00022 0.00011 0.00020 0.00006 -0.00020 -0.00015 -0.00045 -0.00084 -0.00083 -0.00038 -0.00050 -0.00040 0.00010 -0.00003 0.00008 0.00065 0.00066 0.00052 0.00013 0.00014 0.00000 -0.00066 -0.00060 -0.00061 -0.00012 -0.00005 -0.00007 0.00086 0.00059 0.00088 0.00060 0.00098 0.00070 0.00014 0.00015 0.00009 0.00011 0.00013 0.00007 0.00023 0.00025 0.00019 -0.00014 -0.00012 -0.00017 -0.00017 -0.00015 -0.00020 -0.00016 -0.00014 -0.00020 -0.00042 -0.00065 -0.00016 -0.00038 0.00040 0.00039 0.00014 0.00013 -0.00012 0.00014 0.00004 0.00030 0.00017 0.00007 -0.00003 -0.00014 0.00021 0.00029 -0.00009 -0.00001 -0.00009 0.00000 -0.00008 0.00001 0.00007 0.00046 0.00018 0.00057 -0.00175 -0.00158 -0.00216 -0.00199 0.00005 -0.00004 -0.00003 -0.00012 0.00004 -0.00003 -0.00012 -0.00020 -0.00003 -0.00004 0.00014 0.00012 0.00003 -0.00003 0.00011 0.00005 -0.00005 -0.00008 -0.00003 -0.00006 0.00006 0.00002 0.00012 0.00008 -0.00005 -0.00001 -0.00002 0.00002 3.39885 2.78493 2.78357 2.65985 2.69789 2.67050 1.86821 2.81944 2.80676 2.80499 2.86949 2.08820 2.10386 2.90313 2.08876 2.11427 2.90576 2.11676 2.09181 2.69433 2.68018 2.08401 2.10039 2.10032 2.08400 2.69449 2.74487 2.64166 2.69389 2.63727 2.76585 2.66202 2.06491 2.07324 2.69264 2.69677 2.66439 2.06384 2.66062 2.06615 2.67219 2.07026 2.67399 2.07031 2.07014 1.90945 1.86562 1.93132 1.97222 1.95075 1.92763 1.95151 1.86583 1.94751 1.91287 1.90273 1.88168 1.91415 1.90375 1.94439 1.90954 1.91091 1.88058 1.91549 1.95112 1.89877 1.90224 1.90893 1.88676 2.14986 2.10878 2.02436 1.94297 1.84011 1.91247 1.94076 1.91067 1.91579 1.94142 1.91406 1.84164 1.90824 1.94114 1.91645 2.09001 2.37349 1.81963 1.93490 2.18139 2.16685 2.03494 2.09893 2.14929 2.18606 2.17988 1.91639 1.88814 2.00645 2.38859 2.02995 2.12316 2.13006 2.10574 2.09050 2.08693 2.13813 2.07590 2.06915 2.10093 2.09699 2.08526 2.10611 2.07843 2.09865 2.10612 2.08279 2.09427 2.10125 2.08685 2.09509 2.08281 2.09996 2.10042 -1.01354 -3.12001 1.10251 1.01212 -1.10095 3.11913 -0.01000 3.12156 0.00260 -3.13488 3.13694 -0.01347 -1.17704 3.01259 0.95923 2.91890 0.82535 -1.22801 3.07929 0.98830 -1.08547 -1.00422 -3.09521 1.11420 -3.06699 1.10336 -0.97898 1.00452 -1.10832 3.09253 -1.27194 1.84849 0.79380 -2.36896 2.84958 -0.31317 1.01468 3.06093 -1.10242 3.10213 -1.13481 0.98502 -1.12376 0.92248 3.04232 -1.01438 1.10210 -3.06180 1.12766 -3.03905 -0.91976 -3.09617 -0.97969 1.13960 3.10121 -0.05349 -0.02016 3.10832 0.02400 -3.10850 -3.13730 0.01339 -3.13803 0.01350 0.01296 -3.11870 -0.04222 -3.14105 3.08763 -0.01120 -3.12849 0.00900 0.00177 3.13926 -3.13074 0.00632 0.00144 3.13850 -3.09348 0.04265 0.00553 -3.14152 -3.07768 0.05946 0.06964 -3.07641 -0.00911 3.13700 3.13661 -0.00047 3.14010 0.00261 0.00295 -3.13454 -3.13990 0.00132 -0.00259 3.13863 -0.00094 -3.14101 3.13657 -0.00349 0.00021 -3.14100 -3.14101 0.00097 -0.00148 3.14132 3.13857 -0.00181 0.00185 -3.14096 -3.14013 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.007921 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.814330e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 10 11 13 16 14 37 6 7 8 9 25 26 10 27 28 11 29 30 12 14 31 32 33 34 13 15 17 18 16 19 18 35 36 20 21 22 38 23 39 24 40 24 41 42 1.7987 1.4737 1.473 1.4076 1.4275 1.4132 0.9886 1.4919 1.4852 1.4843 1.5185 1.105 1.1133 1.5363 1.1053 1.1188 1.5377 1.1201 1.1069 1.4258 1.4183 1.1028 1.1115 1.1114 1.1028 1.4259 1.4525 1.3979 1.4255 1.3956 1.4636 1.4087 1.0927 1.0971 1.4249 1.4271 1.4099 1.0921 1.4079 1.0934 1.4141 1.0955 1.415 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 14 6 6 7 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 11 11 29 6 6 12 2 2 2 7 7 31 2 2 2 8 8 33 9 9 13 3 3 12 4 4 9 1 1 12 3 3 15 13 13 18 14 14 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 11 16 37 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 14 14 7 31 32 31 32 32 8 33 34 33 34 34 13 15 15 12 17 17 9 18 18 12 16 16 15 19 19 18 35 35 17 36 36 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 109.4129 106.895 110.6579 113.0141 111.7807 110.4506 111.8195 106.9055 111.5893 109.5903 109.0132 107.8145 109.6699 109.0787 111.4083 109.4094 109.4927 107.7406 109.7447 111.7922 108.7929 108.995 109.373 108.1013 123.1831 120.8242 115.9827 111.3254 105.4271 109.578 111.2006 109.4648 109.7719 111.2368 109.6697 105.5153 109.3272 111.2205 109.8098 119.7502 135.9903 104.2565 110.8592 124.9851 124.1531 116.5901 120.2589 123.1489 125.2482 124.904 109.7985 108.1855 114.9637 136.8501 116.307 121.6476 122.045 120.6479 119.772 119.5795 122.5119 118.9344 118.5531 120.3734 120.1451 119.4812 120.6715 119.0809 120.2475 120.6735 119.3338 119.9926 120.3921 119.568 120.04 119.3361 120.3181 120.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 10 10 10 16 16 13 13 37 37 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 14 14 6 6 12 12 9 9 15 15 9 9 13 13 3 3 12 12 4 4 9 9 1 1 12 12 3 3 15 15 13 13 35 35 16 16 21 21 16 16 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 11 11 11 13 13 16 16 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 31 32 8 33 34 12 17 15 19 9 18 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 12 14 12 14 12 14 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 4 18 4 18 3 17 3 17 1 16 1 16 18 35 18 35 17 36 17 36 3 19 3 19 20 21 20 21 14 36 14 36 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -58.0591 -178.7534 63.1736 57.9777 -63.086 178.7014 -0.5767 178.8634 0.1574 -179.5896 179.7814 -0.7243 -67.418 172.6374 54.9825 167.2352 47.2906 -70.3644 176.3931 56.5878 -62.2227 -57.5452 -177.3505 63.839 -175.6879 63.252 -56.0561 57.5612 -63.499 177.1929 -72.9264 105.877 45.431 -135.7656 163.2129 -17.9838 58.1292 175.3695 -63.1695 177.7322 -65.0275 56.4334 -64.4001 52.8402 174.3012 -58.1117 63.1525 -175.4183 64.6197 -174.1162 -52.6869 -177.3881 -56.1239 65.3053 177.7108 -3.0274 -1.1461 178.1157 1.3521 -178.1262 -179.7619 0.7597 -179.7892 0.7651 0.7399 -178.7057 -2.4288 -179.9726 176.91 -0.6338 -179.2615 0.4987 0.1063 179.8665 -179.3728 0.3621 0.0871 179.822 -177.2475 2.4171 0.3066 -180.0287 -176.2378 3.497 4.1136 -176.1515 -0.525 179.7396 179.7159 -0.0196 179.9118 0.1515 0.176 -179.5843 -179.9014 0.0778 -0.156 179.8233 -0.0555 -179.9647 179.7063 -0.2029 0.0146 -179.9618 -179.9644 0.0592 -0.0883 179.9831 179.8203 -0.1083 0.1086 -179.9628 -179.9151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.6611999999998 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150649 0.000000 3.898562 7.984571 0.000000 5.785867 5.132894 5.461428 0.000000 3.689008 2.846280 5.459464 3.413561 0.000000 3.318602 4.197024 4.805070 2.813907 1.461608 0.000000 4.974191 2.426283 5.941372 2.885049 1.469589 2.412715 0.000000 4.261972 2.426049 6.750112 4.464005 1.469453 2.412596 2.408105 0.000000 3.463212 5.124268 3.563093 2.400659 2.458127 1.505534 2.896996 3.761265 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2.826657 1.407922 2.441807 0.000000 5.809588 10.582068 5.060868 10.312841 8.793689 8.712644 9.682726 9.482572 8.029737 9.961237 9.770688 6.637016 6.389211 8.958641 5.434072 4.314911 7.540994 8.763710 2.851794 2.453893 2.449551 1.414052 1.415014 0.000000 2.789913 4.824951 5.019429 3.725104 2.098942 1.105026 3.403505 2.574683 2.156874 4.568498 4.000213 2.808819 4.184671 3.350592 3.128804 4.497070 4.945098 4.581750 5.708304 5.974310 6.945563 7.345846 8.151861 8.335164 0.000000 4.433966 4.576555 5.780981 2.340911 2.165045 1.113308 2.734490 2.833025 2.155636 4.177983 4.244001 3.467045 4.613239 2.637046 4.350698 5.638206 4.899608 4.057492 7.003506 7.475661 8.111699 8.877925 9.416918 9.766483 1.792562 0.000000 4.922359 3.432556 5.285458 3.031625 2.121503 2.701987 1.105323 3.394321 2.674765 2.170357 3.856939 3.476906 4.217941 2.871467 4.381295 5.357745 4.389705 3.772124 6.664432 7.268001 7.610738 8.610948 8.900211 9.355071 3.725091 3.018665 0.000000 5.596624 2.779621 6.772702 3.224682 2.161187 2.787863 1.118840 2.749623 3.521371 2.181520 3.314723 4.662765 5.639681 3.714500 5.504280 6.690568 5.795027 4.918073 8.002916 8.441916 9.078855 9.806426 10.356755 10.693448 3.734163 2.572073 1.796439 0.000000 4.800999 2.773703 7.429354 4.735394 2.166152 2.779310 2.752891 1.120146 4.234094 3.311784 2.177268 5.184355 6.520455 5.037674 5.514994 6.886547 7.090573 6.422597 8.019976 8.074644 9.320837 9.382389 10.469273 10.506261 2.956605 2.692244 3.765995 2.589529 0.000000 3.256360 3.433040 6.550966 5.355878 2.118237 2.670099 3.393586 1.106939 4.004111 3.854419 2.172344 4.505409 5.920614 5.194701 4.383796 5.730301 6.802954 6.470701 6.680545 6.535970 8.056791 7.787411 9.096169 8.987174 2.298939 3.171823 4.220936 3.762348 1.802923 0.000000 6.405630 2.062157 7.435708 5.265942 3.436390 4.660004 2.191270 3.850852 5.110834 1.102806 3.332451 5.789037 6.577640 5.400292 6.337862 7.294818 6.827865 6.264340 8.389742 8.719750 9.393179 9.945602 10.537840 10.797949 5.506933 4.857903 2.557328 2.487628 4.099695 4.888803 0.000000 4.938802 2.122447 6.224162 5.450962 2.742750 4.111647 2.175660 3.278292 4.469742 1.111479 2.677480 4.763063 5.614982 5.147050 4.974412 5.864045 6.190311 5.962938 6.816682 7.025604 7.874464 8.206273 8.940346 9.097718 4.754787 4.707818 2.479480 3.099776 3.997550 4.067434 1.811312 0.000000 4.056119 2.122971 6.894425 6.411670 2.742575 4.100280 3.279489 2.175109 5.018137 2.677910 1.111446 5.244833 6.453441 6.120167 4.978557 6.069500 7.357581 7.192357 6.829254 6.595421 8.132994 7.713927 9.058312 8.881840 4.194590 4.766322 4.070614 3.999165 3.096014 2.476861 3.664820 2.467613 0.000000 5.273812 2.062714 8.364694 6.837073 3.437560 4.644935 3.853000 2.192776 5.900132 3.333380 1.102797 6.447376 7.755865 6.889047 6.344705 7.571056 8.544154 8.137748 8.407950 8.141545 9.754605 9.266484 10.705504 10.495065 4.688988 4.953722 4.890880 4.103404 2.480985 2.561049 4.113097 3.664868 1.811699 0.000000 6.203464 8.557848 2.787213 4.651335 6.221221 5.529477 6.258250 7.661026 4.011896 7.294092 8.513551 3.483553 2.179680 3.464928 4.441759 4.140991 1.092705 2.193581 5.204034 6.560778 5.186587 7.639009 6.501774 7.624907 6.019160 5.972799 5.309889 6.777426 8.171275 7.869668 7.659626 7.036160 8.322129 9.571609 0.000000 6.769293 7.767086 4.641682 2.695814 5.562853 4.742488 5.289048 6.946829 3.481168 6.555239 7.936873 3.920682 3.387551 2.188373 5.322146 5.659897 2.171127 1.097105 7.005915 8.190777 7.348682 9.451015 8.733601 9.701828 5.497268 4.720190 4.386933 5.404852 7.130146 7.370441 6.751964 6.689190 8.078569 8.933821 2.530168 0.000000 6.776686 6.616498 6.017984 0.988617 4.646581 3.815073 4.240426 5.775785 3.248920 5.651460 6.864475 4.399549 4.612336 1.990020 5.820565 6.632016 3.901761 2.499161 8.088488 9.029435 8.762370 10.400732 10.169751 10.924534 4.695107 3.297225 3.676854 3.911517 5.629924 6.334947 5.804236 6.150091 7.306110 7.722603 4.633107 2.305014 0.000000 2.562371 7.566551 4.174901 8.007342 5.784038 5.828991 6.899629 6.223332 5.598477 7.196434 6.561637 4.455182 4.953928 6.843215 3.005546 2.775186 6.346302 7.169852 2.187697 1.092131 3.447089 2.167082 3.918707 3.437719 5.312672 6.904899 6.859898 7.861728 7.242621 5.623864 8.179684 6.473662 5.738489 7.208182 6.914186 8.249734 8.809488 0.000000 5.433464 9.705228 2.351613 7.897824 7.513856 7.146156 8.114220 8.632684 5.990795 8.719212 9.198410 4.604945 3.731553 6.484899 4.064065 2.686426 4.526530 5.892345 2.179182 3.440735 1.093355 3.913499 2.174519 3.441047 7.088354 8.059972 7.472854 9.016393 9.519899 8.412926 9.395966 8.009171 8.539822 10.146238 4.354081 6.673928 8.295744 4.350695 0.000000 5.019124 9.749271 5.878680 10.405448 8.223068 8.311706 9.279487 8.588486 8.005212 9.418005 8.748904 6.763480 6.973126 9.175126 5.350027 4.697616 8.301540 9.317433 3.447447 2.168293 3.915674 1.095534 3.436799 2.179113 7.771854 9.384990 9.200749 10.280509 9.626124 7.949177 10.355965 8.579899 7.818220 9.297475 8.650342 10.357159 11.161409 2.484109 5.009015 0.000000 6.947327 11.497040 4.775243 10.335876 9.530181 9.295053 10.226051 10.476166 8.297726 10.636615 10.875166 6.876417 6.180019 8.925673 6.020356 4.658084 7.025112 8.389788 3.452200 3.922209 2.169049 3.436991 1.095561 2.180511 9.089914 10.277203 9.678370 11.199914 11.448178 10.124892 11.350982 9.799207 10.062842 11.730197 6.797264 9.167637 10.775574 5.014266 2.499310 4.345971 0.000000 6.801291 11.528887 6.123465 11.408177 9.832782 9.782162 10.725045 10.471042 9.122907 10.944627 10.700436 7.732135 7.468045 10.052492 6.517455 5.410341 8.592787 9.836318 3.947262 3.445949 3.442572 2.182548 2.183711 1.095469 9.378680 10.839716 10.411462 11.747004 11.505870 9.947886 11.775721 10.051558 9.776841 11.384573 8.625850 10.759252 12.016077 4.339991 4.347047 2.514692 2.516908 0.000000 0.3370297 0.1360176 0.1065949 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= 265 265 265 266 266 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14341 LenP2D= 44407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1473.49770922946 -1473.60602699892 -0.108317769465 -1473.81044815000 -0.204421151077 -1473.81649793615 -0.006049786148 -1473.83191964824 -0.015421712093 -1473.83284897106 -0.000929322817 -1473.83292789407 -0.000078923017 -1473.83294251301 -0.000014618938 -1473.83291009826 0.000032414748 -1473.83291961505 -0.000009516790 -1473.83291487149 0.000004743563 -1473.83292066267 -0.000005791177 -1473.83292082584 -0.000000163172 -1473.83292082857 -0.000000002729 -1473.83292082906 -0.000000000487 -1473.83292082908 -0.000000000025 -1473.83292082900 0.000000000084 -1473.83292083 17 1.469528098552e+03 -7.801198376985e+03 2.686112820399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 6.10232182e-01 1.06268414e+00 3.40776223e-03 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 17 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 1 1 1 -0.005847148 -0.042309837 0.020074583 -0.032757525 -0.008737597 -0.005993835 0.023241557 0.031790280 -0.016356794 -0.026034370 -0.008029159 0.013710154 0.008782430 -0.004523531 -0.005576950 0.005541038 0.005428390 0.010050023 -0.004040199 -0.012216618 -0.017632760 0.006580308 -0.007388950 -0.005757964 -0.019065705 -0.014384785 0.014747398 0.003394270 0.010432476 -0.003982934 0.003256084 -0.007664812 0.012542747 -0.024216819 0.002569251 0.004429140 -0.012204538 0.030005347 -0.008174505 0.023667526 -0.000760886 -0.003163032 0.005397519 0.020480618 -0.012859270 0.015954518 -0.028376025 0.006018176 0.001962518 0.000227744 -0.000884054 0.012923691 0.015634748 -0.010117538 -0.007532442 -0.003968154 0.003493500 0.000399748 -0.017017073 -0.002992066 0.010812344 0.013973320 0.000683775 0.000167814 -0.008402122 -0.000745971 0.005596782 0.006716645 0.000041688 0.013752668 -0.005944725 -0.000684738 0.005356092 -0.008798531 -0.000457524 -0.010061489 0.009122418 0.003617213 0.006930010 0.006715349 0.003262490 -0.006948875 0.007976644 0.004132215 -0.011459413 0.003327338 0.008081603 0.006020741 -0.001875352 0.004242229 -0.006204587 0.001960964 -0.001972573 0.010350505 -0.002526322 -0.004101290 0.010547540 -0.002857478 -0.002952360 -0.006050134 -0.002882224 0.001596569 0.004083967 0.004079116 -0.002669729 -0.003716130 0.006119231 -0.001397584 -0.007863948 0.012730733 -0.002432856 -0.007363504 -0.000059431 0.001085024 -0.004656867 0.004125337 0.000110723 0.000286718 -0.006186259 -0.000805398 0.004778760 0.004098045 0.000274320 0.006238542 -0.002604123 -0.000481845 0.042309837 0.011092100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1473.86531287420 -1473.86534071522 -0.000027841019 -1473.86534415021 -0.000003434987 -1473.86522527900 0.000118871208 -1473.86523155721 -0.000006278208 -1473.86522714305 0.000004414163 -1473.86523247216 -0.000005329113 -1473.86523260224 -0.000000130080 -1473.86523260276 -0.000000000522 -1473.86523260302 -0.000000000255 -1473.86523260308 -0.000000000065 -1473.86523260 11 1.467634854942e+03 -7.739940836447e+03 2.656719005288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719160 -18.834349 -18.801510 -18.748734 -13.986301 -9.983431 -9.978573 -9.972317 -9.971562 -9.936893 -9.933805 -9.930162 -9.929041 -9.928240 -9.927398 -9.926168 -9.920411 -9.913699 -9.913073 -9.912441 -9.912231 -9.912106 -9.911348 -9.909516 -9.198104 -7.024190 -7.009942 -7.009535 -1.025115 -0.978983 -0.921758 -0.834155 -0.810128 -0.794977 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22401 0.97506 1.00882 1.09475 0.92019 1.80234 1.78585 1.79918 0.22692 0.22855 0.22780 0.92181 0.70896 0.87559 0.93086 0.64401 0.90137 1.13243 0.85935 0.94986 0.90160 1.15792 1.10205 1.14046 0.38118 0.29745 0.32592 1.13237 0.85926 0.95287 0.90980 1.12060 1.05579 1.24440 0.30383 0.26430 0.44202 1.13230 0.85944 0.94615 0.90446 1.06160 1.09571 1.29798 0.33013 0.29947 0.51458 1.15944 0.83084 0.83411 0.75486 1.12337 0.92383 0.95159 0.30077 0.08665 0.12458 1.17428 0.81410 0.72554 0.70514 0.92464 0.86884 0.86070 0.20716 0.10320 0.12165 1.17431 0.81417 0.73362 0.61025 0.89278 0.89862 0.84949 0.16431 0.11181 0.07188 1.17433 0.81420 0.73391 0.60811 0.91516 0.83141 0.89004 0.18701 0.06289 0.12026 1.17431 0.81383 0.74615 0.42760 0.88958 0.89444 0.81928 -0.11297 -0.11001 0.18632 1.17441 0.81414 0.74387 0.61788 0.91978 0.77830 0.88799 0.18194 0.07381 0.13497 1.17441 0.81414 0.74392 0.61627 0.88657 0.89224 0.80667 0.16361 0.14009 0.08551 1.17428 0.81381 0.75003 0.42140 0.92433 0.87792 0.82963 -0.11456 -0.18512 0.16712 1.17433 0.81383 0.76581 0.32726 0.75018 0.95018 0.86803 0.06171 -0.03093 0.17795 1.17444 0.81386 0.76739 0.38382 0.75581 0.94392 0.83017 0.03607 -0.02625 0.18804 1.17430 0.81384 0.71395 0.87905 0.91511 0.79050 0.87795 0.13904 0.00788 0.22452 1.17441 0.81373 0.76702 0.36118 0.95387 0.73073 0.84674 -0.15379 0.00264 0.15975 1.17432 0.81412 0.74717 0.55694 0.91467 0.91267 0.80976 0.08238 0.12723 0.22300 1.17431 0.81413 0.74220 0.55608 0.90168 0.90763 0.82421 0.10207 0.12919 0.23989 1.17432 0.81384 0.75170 0.46913 0.88587 0.91943 0.81150 -0.10028 -0.20637 0.17357 1.17437 0.81398 0.75101 0.57338 0.93369 0.90490 0.77467 0.13227 0.09603 0.23511 1.17437 0.81400 0.75178 0.55525 0.90208 0.94024 0.76985 0.03525 0.20233 0.22442 1.17441 0.81410 0.75452 0.52871 0.90370 0.92990 0.77195 -0.01774 0.16079 0.21926 1.17441 0.81412 0.75328 0.53784 0.92147 0.91113 0.77412 0.09737 0.01303 0.23386 1.17443 0.81414 0.75621 0.53360 0.92559 0.90610 0.76694 0.13314 0.01898 0.21457 0.51278 0.26979 0.51025 0.24121 0.51430 0.26770 0.50922 0.29656 0.50967 0.29943 0.51346 0.27977 0.51610 0.27343 0.51203 0.29523 0.51188 0.29334 0.51612 0.27372 0.51098 0.23160 0.51263 0.26532 0.48438 0.15859 0.51333 0.23674 0.51390 0.22057 0.51584 0.25562 0.51602 0.25561 0.51563 0.25296 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 Cl 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 H H H -0.019910 -0.248227 -0.285242 -0.441816 -0.090029 -0.505244 -0.321256 -0.337312 0.271455 -0.327079 -0.323428 0.341153 0.141627 0.132752 -0.536141 0.343721 -0.362247 -0.391407 0.307290 -0.389417 -0.369563 -0.239612 -0.230630 -0.243711 0.217436 0.248538 0.217996 0.194226 0.190905 0.206764 0.210472 0.192740 0.194777 0.210157 0.257414 0.222057 0.357026 0.249928 0.265522 0.228538 0.228370 0.231404 0.00000 5.31882633e-01 1.25923343e+00 1.35780545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3519 3.2007 0.3451 3.4916 -144.8564 -126.1702 -150.3527 -17.5358 -7.3641 -8.8695 -4.3967 14.2896 -9.8929 -17.5358 -7.3641 -8.8695 200.0523 115.8649 -32.5885 4.5145 68.1898 -6.0304 -0.2492 15.3575 1.8475 20.0897 -9008.8385 -2866.0712 -781.9827 -409.8289 -251.3355 -206.9211 -133.6917 89.4344 -51.0441 -1933.5228 -1744.5570 -742.9725 -170.5388 -67.4172 48.1318 0 -1473.8652326 9.613E-9 2.065E-5 -3.2688171,10.6239735,-7.3551564,-13.0374712,-5.4750542,-6.5942245 C01 [X(C19H18Cl1N1O3)] 0.5318826 1.2592334 0.1357805 @ 0.000025956 0.000036681 -0.000018850 -0.000028701 -0.000005494 -0.000004686 -0.000019969 0.000086959 -0.000009601 0.000015858 0.000001578 -0.000012063 0.000048457 -0.000010193 -0.000030380 0.000016364 0.000035338 0.000020575 -0.000031472 0.000040603 -0.000010469 -0.000021174 -0.000026200 0.000006961 -0.000012462 0.000048493 0.000000239 0.000007020 0.000009281 0.000005075 -0.000001151 0.000026564 0.000006427 0.000003720 -0.000020980 -0.000013193 0.000041071 -0.000019495 -0.000018492 -0.000032693 -0.000031388 0.000026191 -0.000029013 -0.000042079 0.000025740 0.000007142 -0.000093024 0.000047466 0.000002471 0.000021680 0.000008588 0.000013238 -0.000008941 -0.000008399 0.000027627 0.000018337 -0.000032032 -0.000021452 0.000011176 0.000003392 -0.000034325 -0.000019121 0.000018079 -0.000005339 -0.000027500 0.000005436 0.000014957 -0.000009500 0.000000458 0.000004733 -0.000005352 -0.000000097 -0.000011465 -0.000004598 0.000006002 -0.000012290 0.000002817 0.000002735 0.000010203 -0.000000807 -0.000003853 0.000002091 -0.000006364 -0.000001766 -0.000007665 0.000004923 -0.000006842 -0.000001797 0.000001716 -0.000004446 0.000005202 0.000016353 -0.000010386 -0.000001164 0.000001582 -0.000013442 -0.000003993 -0.000004553 -0.000006804 0.000000608 -0.000003282 -0.000000324 0.000004869 -0.000000360 0.000000293 0.000014641 0.000012061 -0.000001311 0.000007674 0.000007021 0.000013160 -0.000006949 -0.000014307 0.000003715 0.000009967 -0.000001334 0.000001581 -0.000004002 -0.000009024 0.000001541 0.000002457 -0.000008562 0.000002510 0.000000750 -0.000010699 0.000001270 325.6611999999998 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000050501 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.6611999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23627.inp" -scrdir="/scratch/" chk=000050501-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 000050501 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000238 0.000045 0.110060 0.025780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.248595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2141.7217382165 284 660 284 90 90 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 42 42 42 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 0 325.6611999999998 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641739 0.000000 4.031177 7.791541 0.000000 5.874903 5.856898 5.565021 0.000000 3.460536 2.903229 5.398406 3.712430 0.000000 3.389581 4.315394 4.920722 2.829404 1.491875 0.000000 4.775689 2.485644 5.948776 3.478006 1.485208 2.482753 0.000000 3.867664 2.484946 6.639370 4.833562 1.484264 2.464146 2.439128 0.000000 3.548772 5.268754 3.668694 2.408948 2.493095 1.518487 3.054394 3.804402 0.000000 5.353178 1.473662 6.757899 4.962979 2.470221 3.824706 1.536268 2.867506 4.402356 0.000000 4.575342 1.472957 7.366343 5.979794 2.471768 3.814770 2.869568 1.537696 4.946762 2.405038 0.000000 2.891479 5.924912 2.333140 3.692846 3.242399 2.590070 3.945666 4.509467 1.425759 5.015998 5.466202 0.000000 4.024518 7.039287 1.407557 4.168190 4.516568 3.883181 4.940433 5.866167 2.466457 5.953528 6.732739 1.425856 0.000000 4.942785 5.970027 4.153210 1.413175 3.487592 2.554332 3.523402 4.822240 1.418329 4.945534 5.930020 2.411700 2.755032 0.000000 1.798662 6.152947 2.286697 5.057532 3.668401 3.312443 4.647615 4.652068 2.668640 5.433943 5.439386 1.452540 2.272228 3.843884 0.000000 2.838231 7.295338 1.427509 5.998152 4.966104 4.637807 5.787501 5.993307 3.743463 6.467708 6.651482 2.330409 2.277473 4.653351 1.395593 0.000000 5.322264 7.595168 2.488295 3.751313 5.165540 4.436862 5.277124 6.594108 2.919297 6.389155 7.500617 2.495021 1.397887 2.462490 3.629438 3.631856 0.000000 5.681041 7.095471 3.720392 2.461607 4.716978 3.884852 4.639814 6.125131 2.501003 5.917197 7.127422 2.823886 2.384084 1.425539 4.227865 4.627549 1.408676 0.000000 3.525019 8.289260 2.437953 7.461666 6.179060 5.971138 7.044590 7.056677 5.187981 7.546636 7.559151 3.786862 3.629343 6.114168 2.659022 1.463636 4.895775 6.011695 0.000000 3.364837 8.320361 3.773835 8.305155 6.448408 6.403434 7.458734 7.059801 5.925889 7.797162 7.423212 4.631321 4.809645 7.039755 3.257949 2.532654 6.151724 7.149205 1.424882 0.000000 4.933250 9.496756 2.758014 8.257258 7.394833 7.126273 8.127849 8.375810 6.149554 8.636741 8.868586 4.724688 4.153389 6.857524 3.861727 2.489975 5.178256 6.469749 1.427105 2.451692 0.000000 4.679541 9.522508 4.893586 9.696751 7.808410 7.805796 8.802195 8.350491 7.327484 9.040761 8.609051 6.011515 6.065128 8.411109 4.661291 3.815520 7.353765 8.437323 2.459632 1.409926 2.820152 0.000000 5.904594 10.561199 4.164536 9.655059 8.602917 8.406031 9.372918 9.484291 7.508285 9.770526 9.877156 6.083264 5.561165 8.259122 5.100179 3.788350 6.564174 7.871618 2.463488 2.826657 1.407922 2.441807 0.000000 5.809588 10.582068 5.060868 10.312840 8.793689 8.712644 9.682726 9.482572 8.029737 9.961237 9.770688 6.637016 6.389210 8.958641 5.434072 4.314911 7.540994 8.763710 2.851794 2.453894 2.449552 1.414052 1.415013 0.000000 2.789913 4.824951 5.019429 3.725104 2.098942 1.105026 3.403505 2.574683 2.156875 4.568498 4.000212 2.808820 4.184672 3.350592 3.128804 4.497072 4.945099 4.581750 5.708304 5.974310 6.945563 7.345847 8.151861 8.335165 0.000000 4.433965 4.576556 5.780981 2.340911 2.165044 1.113308 2.734490 2.833024 2.155636 4.177983 4.244000 3.467046 4.613239 2.637047 4.350698 5.638206 4.899608 4.057492 7.003506 7.475660 8.111699 8.877925 9.416918 9.766482 1.792562 0.000000 4.922359 3.432556 5.285458 3.031626 2.121502 2.701986 1.105322 3.394320 2.674764 2.170357 3.856938 3.476906 4.217941 2.871467 4.381295 5.357745 4.389705 3.772124 6.664432 7.268000 7.610737 8.610948 8.900211 9.355071 3.725091 3.018665 0.000000 5.596623 2.779622 6.772701 3.224681 2.161187 2.787863 1.118839 2.749622 3.521370 2.181520 3.314723 4.662765 5.639681 3.714499 5.504280 6.690568 5.795026 4.918073 8.002916 8.441915 9.078855 9.806426 10.356755 10.693448 3.734163 2.572073 1.796439 0.000000 4.800998 2.773703 7.429354 4.735394 2.166152 2.779311 2.752891 1.120146 4.234094 3.311784 2.177268 5.184355 6.520455 5.037675 5.514994 6.886548 7.090573 6.422597 8.019976 8.074644 9.320837 9.382389 10.469274 10.506261 2.956605 2.692244 3.765995 2.589530 0.000000 3.256360 3.433040 6.550966 5.355878 2.118237 2.670099 3.393587 1.106940 4.004111 3.854419 2.172343 4.505410 5.920614 5.194701 4.383796 5.730301 6.802954 6.470701 6.680545 6.535970 8.056791 7.787411 9.096168 8.987174 2.298939 3.171823 4.220936 3.762348 1.802923 0.000000 6.405629 2.062157 7.435707 5.265941 3.436389 4.660003 2.191269 3.850851 5.110833 1.102806 3.332451 5.789037 6.577639 5.400292 6.337862 7.294818 6.827865 6.264339 8.389741 8.719749 9.393178 9.945602 10.537840 10.797949 5.506932 4.857903 2.557327 2.487627 4.099695 4.888803 0.000000 4.938801 2.122448 6.224161 5.450962 2.742750 4.111646 2.175659 3.278291 4.469741 1.111479 2.677480 4.763063 5.614982 5.147049 4.974412 5.864045 6.190310 5.962937 6.816682 7.025603 7.874463 8.206273 8.940345 9.097717 4.754787 4.707817 2.479480 3.099776 3.997550 4.067434 1.811312 0.000000 4.056119 2.122971 6.894425 6.411670 2.742576 4.100280 3.279489 2.175109 5.018138 2.677910 1.111447 5.244833 6.453442 6.120168 4.978558 6.069501 7.357581 7.192357 6.829254 6.595421 8.132994 7.713928 9.058312 8.881840 4.194591 4.766322 4.070614 3.999166 3.096014 2.476861 3.664820 2.467613 0.000000 5.273811 2.062714 8.364694 6.837073 3.437560 4.644935 3.853000 2.192776 5.900132 3.333380 1.102797 6.447376 7.755865 6.889048 6.344705 7.571057 8.544154 8.137748 8.407949 8.141544 9.754604 9.266484 10.705503 10.495065 4.688988 4.953722 4.890879 4.103405 2.480985 2.561049 4.113097 3.664868 1.811698 0.000000 6.203465 8.557848 2.787212 4.651335 6.221221 5.529477 6.258250 7.661026 4.011895 7.294093 8.513550 3.483553 2.179680 3.464928 4.441758 4.140990 1.092705 2.193582 5.204033 6.560777 5.186585 7.639009 6.501774 7.624906 6.019161 5.972799 5.309889 6.777426 8.171275 7.869668 7.659625 7.036159 8.322130 9.571609 0.000000 6.769293 7.767086 4.641681 2.695815 5.562853 4.742489 5.289048 6.946829 3.481168 6.555239 7.936873 3.920683 3.387552 2.188373 5.322146 5.659897 2.171126 1.097106 7.005915 8.190777 7.348681 9.451016 8.733602 9.701828 5.497269 4.720191 4.386934 5.404851 7.130147 7.370441 6.751964 6.689190 8.078569 8.933821 2.530169 0.000000 6.776686 6.616499 6.017983 0.988618 4.646581 3.815073 4.240427 5.775785 3.248919 5.651461 6.864475 4.399549 4.612336 1.990019 5.820565 6.632016 3.901761 2.499161 8.088488 9.029435 8.762370 10.400732 10.169751 10.924533 4.695107 3.297225 3.676854 3.911517 5.629925 6.334948 5.804236 6.150090 7.306111 7.722603 4.633108 2.305014 0.000000 2.562372 7.566551 4.174901 8.007342 5.784039 5.828991 6.899630 6.223333 5.598477 7.196435 6.561638 4.455182 4.953928 6.843216 3.005546 2.775186 6.346302 7.169852 2.187696 1.092131 3.447089 2.167082 3.918707 3.437719 5.312672 6.904899 6.859898 7.861728 7.242621 5.623864 8.179684 6.473662 5.738490 7.208182 6.914186 8.249734 8.809488 0.000000 5.433464 9.705228 2.351614 7.897825 7.513857 7.146156 8.114220 8.632684 5.990795 8.719212 9.198410 4.604945 3.731553 6.484900 4.064065 2.686425 4.526530 5.892345 2.179182 3.440735 1.093354 3.913499 2.174518 3.441046 7.088354 8.059972 7.472854 9.016393 9.519899 8.412925 9.395966 8.009171 8.539822 10.146237 4.354081 6.673928 8.295744 4.350694 0.000000 5.019124 9.749271 5.878680 10.405448 8.223068 8.311705 9.279487 8.588486 8.005212 9.418005 8.748904 6.763479 6.973126 9.175126 5.350027 4.697616 8.301541 9.317433 3.447447 2.168293 3.915674 1.095534 3.436799 2.179113 7.771854 9.384989 9.200748 10.280509 9.626124 7.949176 10.355964 8.579899 7.818220 9.297474 8.650341 10.357159 11.161408 2.484108 5.009015 0.000000 6.947327 11.497041 4.775244 10.335877 9.530182 9.295053 10.226051 10.476166 8.297726 10.636616 10.875167 6.876417 6.180019 8.925673 6.020357 4.658083 7.025113 8.389787 3.452200 3.922209 2.169049 3.436991 1.095562 2.180510 9.089915 10.277204 9.678370 11.199914 11.448179 10.124892 11.350982 9.799207 10.062843 11.730197 6.797264 9.167637 10.775574 5.014266 2.499310 4.345972 0.000000 6.801291 11.528888 6.123466 11.408178 9.832783 9.782163 10.725046 10.471043 9.122908 10.944628 10.700437 7.732135 7.468045 10.052492 6.517455 5.410341 8.592788 9.836318 3.947263 3.445950 3.442573 2.182549 2.183712 1.095470 9.378680 10.839717 10.411462 11.747004 11.505871 9.947886 11.775721 10.051558 9.776841 11.384573 8.625849 10.759252 12.016077 4.339991 4.347047 2.514692 2.516908 0.000000 C19H18ClNO3 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 0 325.6611999999998 AuxInfo=1/0/N:24,22,23,20,21,18,17,7,8,10,11,6,19,9,14,13,12,15,16,1,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42ClOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s7;s2s8;s9;s3s12;s4s9;s1s12;s3s15;s13;s14s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370297 0.1360176 0.1065949 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= 17020 NPrTT= 86462 LenC2= 14341 LenP2D= 44407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1473.55662984360 -1473.60560810850 -0.048978264906 -1473.80777321956 -0.202165111059 -1473.83449877960 -0.026725560035 -1473.86213454265 -0.027635763051 -1473.86488583882 -0.002751296174 -1473.86520794865 -0.000322109832 -1473.86523957445 -0.000031625792 -1473.86525828341 -0.000018708968 -1473.86517749991 0.000080783505 -1473.86518605218 -0.000008552267 -1473.86518304726 0.000003004918 -1473.86518668226 -0.000003635005 -1473.86518671369 -0.000000031425 -1473.86518671617 -0.000000002486 -1473.86518671642 -0.000000000244 -1473.86518671644 -0.000000000018 -1473.86518671643 0.000000000005 -1473.86518672 18 1.467634993351e+03 -7.739940849222e+03 2.656718930938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 9.54D+02 2.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.14D+02 2.39D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 9.83D-01 8.40D-02. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.25D-04 1.94D-03. 96 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.51D-07 3.39D-05. 15 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.80D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.72D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.649 46.169 263.001 -27.533 26.715 138.256 653.863 91.256 512.226 -83.063 83.882 241.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6773.500S 2017-05-16T17:05:00.000+02:00 -100.71916 -18.83435 -18.80151 -18.74873 -13.98630 -9.98343 -9.97857 -9.97232 -9.97156 -9.93689 -9.93381 -9.93016 -9.92904 -9.92824 -9.92740 -9.92617 -9.92041 -9.91370 -9.91307 -9.91244 -9.91223 -9.91211 -9.91135 -9.90951 -9.19811 -7.02419 -7.00994 -7.00954 -1.02512 -0.97898 -0.92175 -0.83416 -0.81013 -0.79498 -0.78166 -0.72857 -0.71273 -0.70292 -0.68861 -0.68088 -0.66493 -0.64139 -0.59620 -0.58009 -0.57620 -0.57338 -0.55023 -0.53854 -0.51631 -0.50291 -0.49322 -0.47939 -0.46277 -0.44120 -0.44013 -0.42368 -0.41740 -0.41540 -0.41275 -0.41035 -0.40693 -0.40152 -0.39242 -0.38258 -0.37953 -0.37414 -0.36833 -0.36586 -0.35025 -0.34484 -0.34216 -0.33513 -0.33215 -0.32728 -0.31970 -0.31845 -0.30909 -0.30576 -0.30463 -0.29636 -0.29204 -0.27010 -0.25879 -0.24890 -0.24699 -0.23245 -0.20080 -0.19498 -0.19327 -0.16033 -0.08683 -0.04270 -0.04046 -0.02575 -0.02338 0.01998 0.02089 0.06168 0.07094 0.08361 0.08989 0.09723 0.10239 0.10644 0.11431 0.11559 0.12290 0.12775 0.13000 0.13196 0.13592 0.13940 0.14174 0.14907 0.15477 0.15914 0.16252 0.16460 0.17493 0.17952 0.18881 0.19291 0.19964 0.20173 0.20285 0.20884 0.21190 0.21514 0.21706 0.22118 0.22981 0.24093 0.24271 0.24836 0.25719 0.25967 0.26991 0.27479 0.28053 0.28901 0.29556 0.30763 0.31163 0.31485 0.32040 0.32178 0.32524 0.32923 0.33288 0.33866 0.34906 0.35127 0.35249 0.35910 0.36026 0.36736 0.36857 0.37176 0.37685 0.37795 0.38499 0.38660 0.38754 0.39188 0.40225 0.40352 0.40884 0.41489 0.42088 0.42552 0.43716 0.44376 0.45217 0.46361 0.47158 0.47483 0.48169 0.49092 0.50096 0.51010 0.52309 0.52950 0.53667 0.54272 0.56619 0.57870 0.57914 0.59203 0.60440 0.61188 0.62552 0.63119 0.64840 0.65448 0.67474 0.68833 0.70022 0.71227 0.71476 0.71980 0.73740 0.74899 0.76524 0.77740 0.78965 0.79521 0.82072 0.83921 0.85319 0.86985 0.87687 0.89876 0.90220 0.91050 0.91772 0.92983 0.94399 0.94844 0.94950 0.96437 0.97264 0.99277 0.99676 1.01172 1.02422 1.03477 1.05196 1.06025 1.06877 1.09534 1.10267 1.11357 1.11930 1.12905 1.13454 1.14767 1.15175 1.17290 1.18909 1.19743 1.20998 1.22025 1.22329 1.25798 1.27390 1.28933 1.31943 1.36004 1.39275 1.41854 1.49387 1.50629 1.58526 1.71366 1.73679 1.80539 5.88238 5.91270 6.00385 8.92671 22.27177 22.42067 22.48014 22.49380 22.54894 22.55639 22.55950 22.56451 22.59015 22.60437 22.62164 22.65365 22.66848 22.67880 22.69141 22.71173 22.75263 22.78077 22.79668 31.54481 41.51553 41.53327 41.54379 217.84604 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 Cl 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 H H H -0.019899 -0.248250 -0.285221 -0.441825 -0.090049 -0.505125 -0.321193 -0.337348 0.271376 -0.327082 -0.323349 0.341221 0.141543 0.132771 -0.536155 0.343653 -0.362245 -0.391359 0.307301 -0.389389 -0.369574 -0.239620 -0.230604 -0.243716 0.217417 0.248498 0.217964 0.194203 0.190906 0.206765 0.210477 0.192724 0.194747 0.210152 0.257415 0.222050 0.357030 0.249940 0.265532 0.228547 0.228365 0.231409 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 Cl O O O N C C C C C C C C C C C C C C C C C C C -0.019899 -0.248250 -0.285221 -0.084796 -0.090049 -0.039209 0.090974 0.060322 0.271376 0.076119 0.081549 0.341221 0.141543 0.132771 -0.536155 0.343653 -0.104830 -0.169309 0.307301 -0.139449 -0.104042 -0.011074 -0.002240 -0.012307 0.00000 -4.90882535e-01 1.27871550e+00 -1.03916020e-01 3.55648745e+02 4.61693488e+01 2.63000925e+02 -2.75331354e+01 2.67145176e+01 1.38255878e+02 -14.8933 -10.1802 -6.9979 -0.0014 -0.0007 0.0003 14.4844 16.4878 29.3075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7060 16.2860 28.4927 41.4065 52.3568 87.0827 102.1592 128.7594 132.0786 185.3725 198.8909 222.6276 248.3701 255.3235 260.2370 281.6901 297.1106 307.0558 339.7269 357.3980 376.1500 387.4864 397.9035 400.3327 431.1416 467.4213 480.0579 484.0970 492.9538 531.6364 583.2029 591.3509 611.8801 620.5041 634.0603 651.8937 667.0783 694.6564 728.6912 747.1302 761.9502 777.1487 777.8173 782.4648 806.3021 841.8404 852.7600 879.1519 911.9028 916.4569 931.3485 962.0252 984.3419 987.5215 989.5062 1000.6086 1014.2094 1022.9202 1025.4295 1036.5775 1049.5625 1052.6778 1082.1097 1094.7727 1099.7072 1112.6139 1140.4046 1148.4947 1175.7272 1186.9120 1189.1595 1200.4094 1221.1445 1233.6991 1237.3936 1251.8984 1265.2626 1286.0493 1289.2390 1294.7649 1327.6204 1334.9416 1339.2255 1357.4030 1369.1070 1381.4112 1387.5094 1395.7638 1432.8193 1438.7509 1443.6486 1446.7661 1451.1098 1457.6996 1470.9276 1477.2297 1498.5116 1565.2090 1581.8264 1594.4616 1614.2818 1624.7112 2856.6990 2875.5390 2927.3400 2954.1674 2957.7690 3023.2913 3037.6472 3039.6776 3077.5393 3080.7173 3125.2388 3129.7690 3141.3771 3159.5244 3175.2973 3178.6802 3185.8498 3588.4968 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