Gaussian 09 GINC-KIMIK2028 CBGUSER 000246278 EM64L-G09RevD.01 30-Jan-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 468.9753609999998 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22873.inp" -scrdir="/scratch/" chk=000246278.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 000246278 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 35 35 35 35 31 16 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 5 6 7 8 10 10 11 11 12 12 13 13 14 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 15 16 17 6 7 8 9 11 12 13 18 39 14 15 19 21 20 22 17 16 18 18 23 29 24 30 25 31 26 32 27 33 28 34 27 35 28 36 37 38 1.6968 1.6988 1.698 1.7047 1.6721 1.6429 1.6408 1.4629 1.379 1.4042 1.4057 1.3576 0.9998 1.407 1.4127 1.3991 1.4004 1.3989 1.4004 1.4008 1.3963 1.4134 1.4065 1.3982 1.0917 1.3984 1.092 1.3963 1.0887 1.3961 1.0888 1.3993 1.0904 1.3991 1.0905 1.4004 1.09 1.4005 1.09 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 18 6 6 14 7 7 19 8 8 20 1 1 11 2 2 11 3 3 15 4 4 14 10 10 16 12 12 23 13 13 24 12 12 25 13 13 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 5 5 5 6 7 8 10 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 25 25 25 26 26 26 27 27 27 28 28 28 7 8 9 8 9 9 11 12 13 39 14 15 15 19 21 21 20 22 22 11 17 17 11 16 16 15 18 18 14 18 18 16 17 17 23 29 29 24 30 30 25 31 31 26 32 32 27 33 33 28 34 34 27 35 35 28 36 36 25 37 37 26 38 38 97.2155 98.2728 118.3877 100.5813 118.7463 119.3184 116.8024 116.3057 116.0098 113.0537 120.3832 118.7655 120.3412 121.5247 115.248 123.0264 121.7376 115.0069 123.0786 120.9058 119.5933 119.4924 120.281 119.7531 119.9472 121.0438 119.2403 119.7146 120.2568 119.4901 120.2512 115.4345 124.4349 120.1261 117.6764 121.6534 120.6701 117.6324 121.7795 120.5872 117.9968 120.0433 121.9593 117.9722 120.0482 121.9795 120.6155 119.4042 119.9802 120.6323 119.3757 119.992 120.3281 119.6693 120.0025 120.3265 119.6658 120.0075 120.3559 119.8405 119.8036 120.357 119.8464 119.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 39 39 6 6 15 15 6 6 14 14 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 1 1 11 11 2 2 11 11 3 3 15 15 4 4 14 14 12 12 29 29 13 13 30 30 12 12 31 31 13 13 32 32 19 19 33 33 20 20 34 34 21 21 35 35 22 22 36 36 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 7 7 7 8 8 8 11 11 12 12 13 13 18 18 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 11 11 12 12 12 13 13 13 14 15 19 21 20 22 16 17 1 17 1 17 2 16 2 16 23 29 23 29 25 31 25 31 24 30 24 30 26 32 26 32 4 18 4 18 3 18 3 18 10 17 10 17 10 16 10 16 27 33 27 33 28 34 28 34 27 35 27 35 28 36 28 36 25 37 25 37 26 38 26 38 23 37 23 37 24 38 24 38 89.4221 -168.722 -38.8539 176.5523 76.6951 -55.4201 75.1678 174.1587 -54.0795 -89.4049 98.7593 64.1364 -120.8665 62.3092 -122.3841 -179.9316 0.846 3.2371 -175.6987 174.9437 -3.9921 -2.7168 175.707 -174.5561 3.8676 174.8208 -5.3092 0.219 -179.911 -174.8655 4.8632 0.0478 179.7765 175.1128 -5.2239 0.1898 179.8532 -175.1371 4.7472 0.0992 179.9835 2.0428 -177.4518 -179.0073 1.4981 -2.3699 177.2103 179.1979 -1.2218 -0.9285 178.3299 179.4836 -1.2579 0.8112 -178.3769 -179.6904 1.1216 -0.2704 179.8379 179.8582 -0.0335 -0.2819 179.7976 -179.9495 0.13 -0.2665 179.8746 -179.9897 0.1514 -0.2995 179.8903 179.8186 0.0084 0.0606 -179.9425 179.9516 -0.0514 0.0892 -179.9299 -179.9908 -0.0098 0.2168 -179.7801 -179.9248 0.0783 0.2113 -179.7697 -179.9792 0.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 22155 NPrTT= 109427 LenC2= 17253 LenP2D= 50030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.36D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00442 0.00576 0.01212 0.01910 0.01983 0.02015 0.02023 0.02027 0.02031 0.02041 0.02049 0.02081 0.02090 0.02091 0.02094 0.02101 0.02103 0.02106 0.02106 0.02108 0.02110 0.02112 0.02116 0.02119 0.02121 0.02124 0.02169 0.02211 0.02246 0.02276 0.02382 0.03052 0.03115 0.11878 0.13162 0.14016 0.15892 0.15926 0.15986 0.16000 0.16000 0.16001 0.16005 0.16006 0.16011 0.16026 0.16090 0.16826 0.18431 0.20877 0.21988 0.22001 0.22036 0.22284 0.23485 0.23641 0.23816 0.24046 0.24372 0.24679 0.24979 0.25026 0.25069 0.25132 0.25404 0.25688 0.26018 0.26846 0.28787 0.32256 0.34592 0.34614 0.34761 0.34770 0.34815 0.34837 0.34954 0.34968 0.34973 0.35032 0.35424 0.36043 0.36190 0.36803 0.41127 0.41693 0.41830 0.41872 0.41914 0.42133 0.42374 0.42859 0.44177 0.44668 0.44959 0.45152 0.45555 0.45610 0.45730 0.45763 0.45904 0.45974 0.46111 0.46142 0.46912 0.47673 0.50260 0.52114 0.54047 0.75151 RFO step: Lambda=-1.42637190D-08. 1 2 3 0.00171220 0.00000117 0.00000000 0.00000037 0.00000001 0.00000001 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 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 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 3.38930 3.39157 3.39013 3.43307 3.33584 3.24060 3.26659 2.99820 2.64621 2.71564 2.70987 2.61627 1.88075 2.67693 2.68165 2.66701 2.66138 2.66706 2.66361 2.65534 2.66321 2.68032 2.68104 2.67105 2.06939 2.67126 2.06803 2.66957 2.06657 2.66862 2.06675 2.67250 2.06978 2.67208 2.06988 2.67370 2.06968 2.67414 2.06976 2.06933 2.06936 1.69000 1.82821 2.01381 1.71336 2.09773 2.06026 2.11967 2.12032 2.17082 1.92562 2.11080 2.08890 2.08024 2.12412 2.02247 2.13449 2.13680 2.01208 2.13267 2.07876 2.11442 2.08998 2.06769 2.10695 2.10854 2.12094 2.06489 2.09736 2.12007 2.04285 2.12027 2.06256 2.15066 2.06996 2.06421 2.10527 2.11371 2.06348 2.10571 2.11397 2.06948 2.08497 2.12874 2.07177 2.08389 2.12753 2.10481 2.08161 2.09673 2.10698 2.08015 2.09605 2.10105 2.08435 2.09776 2.10002 2.08475 2.09840 2.09223 2.09562 2.09533 2.09140 2.09597 2.09581 2.24138 -2.29053 0.00511 3.08898 1.23833 -1.01792 1.54512 -3.00453 -0.72340 -1.43197 1.79679 0.83889 -2.37080 0.74167 -2.46013 -3.13421 0.00947 0.08516 -3.04978 3.14001 0.00507 -0.09721 3.04752 3.13001 -0.00844 3.07822 -0.06023 0.00912 -3.12934 -3.07095 0.06965 0.00211 -3.14047 3.08098 -0.06819 0.00372 3.13774 -3.07529 0.06336 0.00626 -3.13828 0.00372 -3.13551 3.13852 -0.00071 0.00978 -3.13101 -3.13503 0.00737 -0.00010 3.13950 3.14071 -0.00288 -0.00026 -3.13975 3.13907 -0.00042 -0.01203 3.13835 3.12641 -0.00640 -0.00881 3.13716 3.14039 0.00318 -0.01057 3.13821 3.13203 -0.00237 -0.01128 3.13708 3.13334 -0.00149 0.00386 -3.13660 3.13660 -0.00387 0.00390 -3.13813 3.14107 -0.00095 0.00770 -3.13502 -3.14114 -0.00068 0.00636 -3.13480 3.14114 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00011 0.00131 0.00123 0.00124 -0.00172 -0.00166 -0.00161 0.00113 0.00111 -0.00095 -0.00094 0.00074 0.00070 0.00003 0.00006 -0.00026 -0.00012 -0.00024 -0.00010 0.00018 0.00007 0.00016 0.00005 0.00000 -0.00005 -0.00001 -0.00006 0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00012 0.00006 0.00016 -0.00002 0.00001 -0.00006 -0.00003 0.00018 0.00019 0.00004 0.00005 -0.00008 -0.00005 0.00003 0.00006 -0.00005 -0.00008 -0.00008 -0.00011 0.00003 0.00007 0.00002 0.00006 0.00002 -0.00002 0.00008 0.00003 -0.00001 0.00000 -0.00012 -0.00010 -0.00009 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00010 0.00006 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00001 3.38929 3.39154 3.39012 3.43305 3.33585 3.24059 3.26665 2.99822 2.64617 2.71567 2.70991 2.61625 1.88073 2.67695 2.68165 2.66699 2.66139 2.66707 2.66359 2.65534 2.66324 2.68031 2.68105 2.67106 2.06939 2.67126 2.06804 2.66957 2.06657 2.66863 2.06675 2.67250 2.06978 2.67208 2.06988 2.67370 2.06968 2.67415 2.06976 2.06933 2.06936 1.69006 1.82829 2.01368 1.71327 2.09783 2.06026 2.11975 2.12040 2.17068 1.92566 2.11087 2.08881 2.08026 2.12419 2.02238 2.13452 2.13677 2.01212 2.13266 2.07877 2.11443 2.08997 2.06771 2.10695 2.10852 2.12094 2.06489 2.09736 2.12008 2.04284 2.12027 2.06257 2.15064 2.06997 2.06418 2.10529 2.11371 2.06350 2.10571 2.11395 2.06948 2.08496 2.12874 2.07177 2.08390 2.12752 2.10483 2.08159 2.09673 2.10696 2.08016 2.09606 2.10104 2.08435 2.09777 2.10003 2.08475 2.09839 2.09223 2.09562 2.09534 2.09140 2.09597 2.09581 2.24136 -2.29062 0.00500 3.09029 1.23956 -1.01668 1.54340 -3.00620 -0.72501 -1.43084 1.79790 0.83794 -2.37173 0.74240 -2.45943 -3.13418 0.00954 0.08490 -3.04990 3.13977 0.00497 -0.09703 3.04759 3.13017 -0.00839 3.07823 -0.06028 0.00911 -3.12940 -3.07092 0.06963 0.00215 -3.14048 3.08099 -0.06807 0.00378 3.13790 -3.07530 0.06337 0.00620 -3.13831 0.00390 -3.13532 3.13856 -0.00066 0.00969 -3.13106 -3.13500 0.00743 -0.00015 3.13942 3.14063 -0.00299 -0.00023 -3.13968 3.13909 -0.00037 -0.01201 3.13832 3.12648 -0.00637 -0.00882 3.13717 3.14027 0.00308 -0.01066 3.13820 3.13200 -0.00233 -0.01126 3.13708 3.13332 -0.00152 0.00380 -3.13662 3.13657 -0.00385 0.00387 -3.13812 3.14102 -0.00097 0.00780 -3.13497 -3.14112 -0.00070 0.00639 -3.13480 3.14118 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006129 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.203026e-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 1 2 3 4 5 5 5 5 6 7 8 10 10 11 11 12 12 13 13 14 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 15 16 17 6 7 8 9 11 12 13 18 39 14 15 19 21 20 22 17 16 18 18 23 29 24 30 25 31 26 32 27 33 28 34 27 35 28 36 37 38 1.7935 1.7947 1.794 1.8167 1.7653 1.7148 1.7286 1.5866 1.4003 1.4371 1.434 1.3845 0.9952 1.4166 1.4191 1.4113 1.4083 1.4113 1.4095 1.4051 1.4093 1.4184 1.4187 1.4135 1.0951 1.4136 1.0944 1.4127 1.0936 1.4122 1.0937 1.4142 1.0953 1.414 1.0953 1.4149 1.0952 1.4151 1.0953 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 18 6 6 14 7 7 19 8 8 20 1 1 11 2 2 11 3 3 15 4 4 14 10 10 16 12 12 23 13 13 24 12 12 25 13 13 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 5 5 5 6 7 8 10 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 25 25 25 26 26 26 27 27 27 28 28 28 7 8 9 8 9 9 11 12 13 39 14 15 15 19 21 21 20 22 22 11 17 17 11 16 16 15 18 18 14 18 18 16 17 17 23 29 29 24 30 30 25 31 31 26 32 32 27 33 33 28 34 34 27 35 35 28 36 36 25 37 37 26 38 38 96.8299 104.7484 115.3828 98.1683 120.1913 118.0441 121.4479 121.4852 124.3786 110.3302 120.94 119.6852 119.1889 121.7032 115.8791 122.2974 122.4298 115.2837 122.1928 119.1043 121.1474 119.7471 118.4697 120.7196 120.8105 121.521 118.3093 120.1696 121.4712 117.0464 121.4823 118.1761 123.2239 118.6 118.2704 120.6229 121.1065 118.2286 120.6484 121.1216 118.5724 119.4599 121.9676 118.7036 119.3979 121.8983 120.5968 119.2675 120.1338 120.7208 119.1838 120.0949 120.3816 119.4246 120.1925 120.322 119.4475 120.2294 119.8762 120.0703 120.0534 119.8283 120.0905 120.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 39 39 6 6 15 15 6 6 14 14 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 1 1 11 11 2 2 11 11 3 3 15 15 4 4 14 14 12 12 29 29 13 13 30 30 12 12 31 31 13 13 32 32 19 19 33 33 20 20 34 34 21 21 35 35 22 22 36 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 7 7 7 8 8 8 11 11 12 12 13 13 18 18 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 11 11 12 12 12 13 13 13 14 15 19 21 20 22 16 17 1 17 1 17 2 16 2 16 23 29 23 29 25 31 25 31 24 30 24 30 26 32 26 32 4 18 4 18 3 18 3 18 10 17 10 17 10 16 10 16 27 33 27 33 28 34 28 34 27 35 27 35 28 36 28 36 25 37 25 37 26 38 26 38 23 37 23 37 24 38 24 128.4216 -131.2377 0.2929 176.9855 70.9511 -58.3224 88.5287 -172.1471 -41.4475 -82.0458 102.9487 48.0646 -135.8368 42.4943 -140.9553 -179.577 0.5429 4.8793 -174.7394 179.9093 0.2906 -5.57 174.61 179.3366 -0.4833 176.3693 -3.4509 0.5223 -179.2979 -175.9525 3.9909 0.1207 -179.9359 176.527 -3.9067 0.2131 179.7794 -176.2009 3.6305 0.3586 -179.8101 0.2132 -179.6514 179.8239 -0.0407 0.5601 -179.3936 -179.624 0.4223 -0.0057 179.8801 179.9495 -0.1648 -0.015 -179.8947 179.8553 -0.0243 -0.6892 179.8139 179.13 -0.3668 -0.5047 179.7463 179.9311 0.1821 -0.6059 179.806 179.4523 -0.1359 -0.6461 179.7414 179.527 -0.0855 0.2214 -179.7141 179.7138 -0.2216 0.2233 -179.8014 179.9701 -0.0547 0.4409 -179.6236 -179.9741 -0.0387 0.3645 -179.6107 179.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 468.9753609999998 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3.0880 -7.4370 -6.5070 -1.4604 -5.7115 105.0751 10.1951 -22.9577 166.1283 84.9763 -5.2780 97.6123 16.1168 -16.8663 5.0474 -9552.8242 -7034.9790 -1253.5669 -564.2717 -75.3772 -350.5537 -70.0543 -20.7202 -59.9673 -2630.1000 -1875.0219 -1311.2586 -26.1584 -25.9988 -122.7691 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 0 468.9753609999998 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527551 0.000000 6.419147 3.264106 0.000000 3.281320 6.416543 5.513945 0.000000 3.612065 3.952813 6.396632 6.195576 0.000000 3.033343 2.993017 5.234841 5.266298 1.765251 0.000000 3.512246 5.341315 7.755727 6.641703 1.714849 2.603230 0.000000 5.246983 3.983231 6.976254 7.770910 1.728605 2.767277 2.602139 0.000000 3.795929 4.450521 6.341155 5.895492 1.586581 2.834515 2.862589 2.843266 0.000000 5.257104 5.192554 2.944814 3.038389 6.797910 5.629418 7.816004 7.976223 6.504543 0.000000 2.773997 2.768211 4.123313 4.131197 2.766999 1.400313 3.760728 3.933672 3.184907 4.232813 0.000000 4.571832 6.585328 9.069931 7.743667 2.753174 4.002638 1.437053 3.226502 3.502324 9.094478 5.128769 0.000000 6.291885 3.698415 6.726773 8.434175 2.800683 3.624580 4.000213 1.434004 3.415179 8.166782 4.509050 4.546769 0.000000 1.793543 4.088336 4.625629 2.817841 3.540878 2.450979 4.172676 5.015118 3.646444 3.745343 1.416572 5.454839 5.733965 0.000000 4.093880 1.794740 2.801455 4.621857 3.710089 2.437794 4.966538 4.482789 3.972834 3.698404 1.419070 6.310084 4.639775 2.445641 0.000000 4.625374 2.791310 1.793981 4.092321 4.967274 3.729728 6.191270 5.850863 4.956490 2.404775 2.459395 7.524705 5.925400 2.831909 1.409311 0.000000 2.792547 4.600407 4.083283 1.816700 4.830514 3.725463 5.565616 6.257037 4.686742 2.466174 2.440567 6.815484 6.804706 1.405145 2.805905 2.439493 0.000000 4.120965 4.111334 2.764689 2.767167 5.444528 4.246310 6.457234 6.633745 5.272997 1.384469 2.848998 7.757631 6.910280 2.463628 2.450932 1.418364 1.418744 0.000000 4.970959 7.207789 9.492364 7.934492 3.268798 4.779886 2.487688 3.883858 3.361257 9.374713 5.698498 1.411318 4.980983 5.888013 6.845905 7.958443 7.143273 8.102124 0.000000 6.660925 4.084486 6.685078 8.500039 3.313254 4.318824 4.731385 2.493780 3.241781 8.103509 4.900761 5.160213 1.411346 6.012061 4.901287 6.004006 6.928607 6.947566 5.226975 0.000000 5.560130 7.437030 10.094933 8.818677 3.884553 4.899139 2.411490 3.943054 4.849187 10.208091 6.144115 1.408344 5.254039 6.517384 7.307430 8.575507 7.906117 8.853418 2.469672 6.069515 0.000000 7.279972 3.875168 7.045799 9.361213 3.944195 4.376701 4.943879 2.402015 4.766633 8.838695 5.280119 5.512107 1.409520 6.617134 5.204707 6.479804 7.649620 7.615141 6.132032 2.469483 5.954464 0.000000 6.239068 8.544180 10.884166 9.192385 4.634595 6.163313 3.758341 4.998287 4.668996 10.746813 7.111056 2.424732 6.000181 7.268498 8.251251 9.365300 8.505142 9.491951 1.413457 6.195206 2.833820 7.071697 0.000000 7.938658 4.571675 6.957120 9.504125 4.691462 5.509174 6.126191 3.760595 4.540777 8.730966 5.951498 6.532108 2.424323 7.114744 5.667285 6.625922 7.887955 7.693798 6.560425 1.413569 7.370272 2.831394 7.432561 0.000000 6.709242 8.740810 11.410657 9.954344 5.087178 6.256671 3.709675 5.051497 5.826087 11.473149 7.469974 2.425313 6.235641 7.780501 8.636131 9.891055 9.147112 10.134036 2.838471 6.923681 1.412674 6.929327 2.448532 8.159929 0.000000 8.465198 4.400022 7.314154 10.282632 5.155827 5.560672 6.291231 3.702937 5.723711 9.422018 6.272996 6.809409 2.427542 7.635822 5.939876 7.067327 8.531255 8.306472 7.293512 2.840035 7.273614 1.412174 8.167077 2.447948 8.159903 0.000000 7.006347 9.234661 11.770580 10.127113 5.394808 6.795250 4.236022 5.499418 5.755608 11.720658 7.890566 2.801893 6.563834 8.110599 9.054063 10.246148 9.416368 10.422946 2.456177 6.979727 2.453410 7.435091 1.414227 8.188176 1.414859 8.571034 0.000000 8.758453 4.721719 7.269889 10.349000 5.463055 6.044849 6.794974 4.234251 5.634746 9.371216 6.567760 7.250699 2.803633 7.857698 6.147956 7.134262 8.639872 8.342604 7.482343 2.457593 7.899638 2.452449 8.330886 1.414002 8.714859 1.415094 8.912654 0.000000 4.584970 6.835352 8.875470 7.286828 3.012557 4.555498 2.739474 3.917319 2.614859 8.665783 5.257618 2.183008 4.867711 5.369560 6.351516 7.359980 6.522943 7.447386 1.095076 4.869365 3.457743 6.155974 2.190064 6.190847 3.933435 7.236742 3.453739 7.256284 0.000000 6.167076 4.462641 6.751110 7.971706 3.032565 4.258974 4.467194 2.752354 2.488633 7.810867 4.725742 4.818268 2.182705 5.640455 4.891777 5.911464 6.532624 6.672327 4.643873 1.094355 5.900795 3.457534 5.628384 2.189724 6.702252 3.934339 6.585511 3.454163 4.110864 0.000000 5.640551 7.231821 9.957094 8.886500 4.081521 4.751878 2.597034 3.996139 5.307063 10.173028 6.057818 2.166631 5.326411 6.509222 7.179396 8.473491 7.906920 8.808377 3.448644 6.340615 1.093584 5.817609 3.927032 7.607532 2.197138 7.178944 3.456043 7.975632 4.343546 6.323966 0.000000 7.276893 4.113899 7.364674 9.505490 4.134513 4.342776 4.833061 2.582790 5.246820 9.098006 5.382069 5.440075 2.167093 6.712277 5.404610 6.729354 7.808136 7.840225 6.278967 3.448380 5.669097 1.093677 7.203640 3.924703 6.692771 2.196040 7.392834 3.454986 6.453136 4.343487 5.343973 0.000000 6.804445 9.171886 11.363620 9.558509 5.314100 6.904849 4.650873 5.738126 5.042259 11.140804 7.733050 3.418153 6.598827 7.817186 8.833771 9.871974 8.966938 9.944403 2.170534 6.578108 3.929097 7.741639 1.095278 7.739201 3.442302 8.736888 2.180575 8.741125 2.514745 5.895597 5.022264 7.989225 0.000000 8.435526 5.239645 7.223697 9.778151 5.365355 6.241465 6.846438 4.655349 4.907521 8.929863 6.527189 7.190703 3.417366 7.584302 6.191205 6.993118 8.240375 7.994516 7.030506 2.169769 8.118405 3.926722 7.845878 1.095331 8.835265 3.441715 8.711609 2.179999 6.540267 2.513368 8.453392 5.019983 8.010671 0.000000 7.558399 9.493627 12.245719 10.830587 6.003528 7.051628 4.580522 5.818052 6.854541 12.360678 8.311928 3.418543 6.973147 8.648637 9.463831 10.743637 10.027079 11.012427 3.933695 7.759399 2.171493 7.506362 3.442555 8.943751 1.095227 8.721640 2.181731 9.379411 5.028637 7.631998 2.529859 7.153482 4.349848 9.666192 0.000000 9.299224 4.970379 7.824208 11.088241 6.074229 6.320517 7.105995 4.571332 6.756059 10.099775 7.040309 7.632914 3.420631 8.435205 6.628290 7.721582 9.308260 9.016949 8.213235 3.935304 7.960791 2.171328 9.049952 3.442394 8.834191 1.095272 9.342202 2.182375 8.228771 5.029596 7.757496 2.528677 9.662526 4.349788 9.297563 0.000000 8.023580 10.291797 12.837726 11.112157 6.463838 7.888404 5.330776 6.500525 6.748703 12.767458 8.976700 3.896937 7.490100 9.172354 10.134998 11.320383 10.461292 11.482385 3.446636 7.849041 3.444410 8.322749 2.179700 8.990479 2.180088 9.397128 1.095044 9.705007 4.358301 7.450159 4.364085 8.288901 2.512769 9.465667 2.514063 10.142452 0.000000 9.770835 5.470167 7.750747 11.198206 6.534818 7.067198 7.888208 5.328986 6.622523 10.015928 7.503513 8.324799 3.898689 8.790636 6.957819 7.830659 9.485335 9.076597 8.510589 3.447787 8.959383 3.443807 9.312352 2.179724 9.731502 2.180608 9.894841 1.095057 8.260121 4.358307 9.036071 4.363401 9.670136 2.512264 10.374080 2.515395 10.646055 0.000000 5.178931 6.025490 3.939965 2.436138 7.191765 6.075348 8.068267 8.507544 6.836487 0.995249 4.693883 9.300743 8.812550 3.917787 4.414570 3.244635 2.520403 1.965888 9.526733 8.744808 10.421203 9.564202 10.865910 9.453030 11.648647 10.219224 11.854579 10.167240 8.803160 8.362587 10.420964 9.805332 11.224298 9.632318 12.541853 10.933130 12.880927 10.847229 0.000000 0.1593683 0.0958746 0.0647958 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= 315 316 316 316 316 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 22155 NPrTT= 109427 LenC2= 16880 LenP2D= 48579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.72D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 312 313 313 313 313 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3247.66661772529 -3247.54756033181 0.119057393479 -3247.89449055099 -0.346930219175 -3247.25367046948 0.640820081509 -3248.21430866495 -0.960638195477 -3248.24875211927 -0.034443454318 -3248.25825234399 -0.009500224714 -3248.25883378181 -0.000581437824 -3248.25892281692 -0.000089035105 -3248.25893020434 -0.000007387428 -3248.25890200890 0.000028195444 -3248.25891369463 -0.000011685725 -3248.25890850414 0.000005190484 -3248.25891450549 -0.000006001346 -3248.25891470902 -0.000000203530 -3248.25891471064 -0.000000001626 -3248.25891471094 -0.000000000293 -3248.25891471093 0.000000000007 -3248.25891471099 -0.000000000064 -3248.25891471 19 3.239443394715e+03 -1.485605379140e+04 4.778442586278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373624 IEndB= 373624 NGot= 939524096 MDV= 939284419 LenX= 939284419 LenY= 939167014 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. 2.16582409e-01 5.04843649e-01 1.69378297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 17 15 8 8 8 8 8 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 0.016086207 0.039151642 0.027817697 0.032005877 -0.038162206 -0.005466027 -0.022746733 -0.039456015 -0.021805862 -0.036336297 0.040274532 0.007199714 0.003156619 0.014697351 0.095912850 -0.008541658 -0.012431446 0.017277946 -0.002115540 0.020628458 0.006364616 0.025275356 0.002069425 0.010748044 -0.013624375 -0.021671023 -0.134376398 -0.029845673 0.007200407 -0.005661785 -0.021758345 -0.006691625 0.002069191 0.004144111 0.015304290 0.005589411 0.012162966 -0.009184077 0.009639222 -0.011048307 -0.030717880 -0.017950965 -0.017235691 0.033217030 0.006726989 0.011212549 0.033640566 0.016130161 0.022940866 -0.034650626 -0.009225881 0.012592691 -0.003868612 0.001782410 -0.004858130 -0.003163696 -0.004508174 -0.000191033 0.004569301 -0.006117947 -0.000777232 -0.000640028 0.001899501 -0.000152419 0.001535212 0.001294200 0.001556688 0.003025168 -0.010388704 0.001523469 -0.005639192 -0.009006276 0.007909319 0.005245831 0.006737188 0.000293087 -0.006901586 0.009303887 0.006748366 0.007607471 -0.003872322 0.002855219 -0.010510711 -0.000738710 -0.001752149 -0.001277646 0.000575660 -0.000152621 0.002118068 0.000224722 -0.000939955 -0.001618448 0.002646756 -0.000772201 0.002323452 0.001948307 -0.000049571 0.000935617 -0.003228535 0.000735731 -0.001357644 -0.002887459 0.002419150 0.001719786 0.002228088 0.000191474 -0.002119843 0.003011740 0.002685579 0.003375330 -0.001511465 0.001438274 -0.004331822 -0.000211740 0.004964333 -0.004244810 -0.000170050 0.134376398 0.020669224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3248.31904002441 -3248.31907078696 -0.000030762555 -3248.31907057425 0.000000212712 -3248.31907093738 -0.000000363133 -3248.31907094276 -0.000000005380 -3248.31907095647 -0.000000013712 -3248.31907095714 -0.000000000662 -3248.31907095720 -0.000000000063 -3248.31907095715 0.000000000049 -3248.31907096 9 3.236999009723e+03 -1.459712589302e+04 4.650413271317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373624 IEndB= 373624 NGot= 939524096 MDV= 939284419 LenX= 939284419 LenY= 939167014 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.259346 22.501494 22.504835 22.508117 22.508586 22.543179 22.545629 22.600979 22.614420 22.616123 22.629046 22.650060 22.654107 22.748987 22.754101 22.756917 41.453740 41.478113 41.497966 41.504794 41.548575 166.592734 217.544215 217.704512 217.809894 217.831072 137.016879 137.016836 137.016859 137.016873 106.133578 29.116170 29.116262 29.116048 29.115804 29.118278 15.955752 15.956290 15.955121 15.954796 15.955162 15.955156 15.957691 15.957734 15.955355 15.956989 15.956204 15.954766 15.954755 15.956046 15.954944 15.954604 15.956281 15.956260 21.398621 21.398580 21.398614 21.398559 20.479411 20.497356 20.478486 20.498938 20.478553 20.478342 20.498261 20.498835 20.498144 20.498913 20.498201 20.499064 15.611565 14.677921 14.675060 14.678659 2.490778 2.555785 2.620454 2.678425 2.846128 2.037601 2.385968 2.860065 2.809605 1.592973 1.564169 2.529690 2.154844 1.937887 1.641136 1.639279 2.496096 1.803681 2.062305 1.998322 2.031038 1.614549 1.515816 1.643493 1.844114 1.739499 1.710767 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11.473965 16.520375 16.525305 16.515749 16.529581 16.567796 16.540023 16.569678 16.519437 16.582704 16.569917 16.579590 16.500402 25.336869 34.795465 34.873309 34.920691 34.928476 57.407233 57.407928 57.407678 57.406949 57.406099 57.408483 57.406092 57.406221 57.406167 57.393222 57.393264 57.393180 57.397079 57.395204 57.395336 57.385344 57.381471 57.381647 105.849287 105.846317 105.843240 105.842471 105.840656 431.482286 561.775628 561.952715 562.070894 562.083288 3.236999009723D+03 PT15232.400S 2018-01-30T04:36:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl Cl P O O O O O 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 0.128553 0.114962 0.108405 0.064621 1.281614 -0.492630 -0.515808 -0.508810 -0.532069 -0.384113 0.711942 0.367000 0.363683 -0.398710 -0.385671 -0.394847 -0.361790 0.619904 -0.330050 -0.329487 -0.367710 -0.365395 -0.192939 -0.193322 -0.190847 -0.190021 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0.74178 0.77966 0.91917 0.74231 1.22721 0.95536 1.02502 1.06522 0.23286 1.82755 1.82821 1.83041 0.16607 0.16586 0.16483 0.52767 0.53656 0.56982 0.32925 0.33461 0.16403 1.13240 0.85931 0.94342 0.93931 0.98748 1.30165 1.12447 0.25417 0.48318 0.45146 1.13239 0.85931 0.94075 0.95886 1.15149 1.02795 1.23620 0.39518 0.34347 0.47262 1.13240 0.85932 0.93973 0.95588 1.10569 1.05010 1.25721 0.41871 0.31430 0.48530 1.13274 0.85900 0.96841 1.01615 1.18117 1.18436 0.93983 0.47219 0.47787 0.33261 1.13231 0.85940 0.95257 0.89442 1.01044 1.17807 1.26616 0.24642 0.36538 0.47157 1.17431 0.81405 0.75987 0.24731 0.78020 0.90489 0.87658 0.01079 -0.38173 0.13057 1.17449 0.81404 0.77639 0.31974 0.76940 0.80531 0.94224 0.00707 0.12561 -0.11062 1.17449 0.81404 0.77632 0.31946 0.83579 0.72503 0.95647 0.18015 -0.03653 -0.10884 1.17438 0.81394 0.73615 0.70229 0.91054 0.79089 0.86818 0.11615 -0.02919 0.23829 1.17440 0.81393 0.73627 0.71022 0.85673 0.85872 0.84822 0.06355 0.05097 0.21803 1.17434 0.81400 0.73163 0.69622 0.90959 0.78690 0.88254 0.12138 -0.02989 0.24112 1.17434 0.81400 0.72857 0.69528 0.84896 0.84267 0.88620 0.05109 -0.00119 0.23923 1.17436 0.81399 0.76956 0.24557 0.80183 0.90999 0.84291 0.01242 -0.27379 0.13584 1.17436 0.81413 0.75257 0.54008 0.88212 0.83700 0.90915 0.16769 0.18023 0.08182 1.17436 0.81412 0.75320 0.53683 0.79782 0.91697 0.91240 0.22471 0.08604 0.10903 1.17438 0.81411 0.75436 0.54449 0.85131 0.82700 0.94163 0.11949 0.15872 0.17453 1.17438 0.81411 0.75393 0.54533 0.79193 0.90006 0.92807 0.20949 0.08251 0.16559 1.17443 0.81416 0.75761 0.52359 0.84641 0.80963 0.94381 0.06988 0.12864 0.12837 1.17443 0.81415 0.75763 0.52565 0.77037 0.89334 0.93613 0.19990 0.01396 0.11135 1.17443 0.81418 0.75825 0.51536 0.85678 0.81650 0.92712 0.13312 0.17362 0.02078 1.17443 0.81418 0.75792 0.51663 0.77554 0.89844 0.92686 0.22753 0.04513 0.05537 1.17441 0.81420 0.75563 0.52846 0.86951 0.82659 0.90888 0.17460 0.20290 -0.01268 1.17441 0.81419 0.75551 0.53004 0.78050 0.92211 0.90229 0.22503 0.15511 -0.01626 0.50781 0.21155 0.50713 0.20742 0.51019 0.22766 0.51039 0.22780 0.51488 0.25198 0.51485 0.25263 0.51505 0.25072 0.51508 0.25034 0.51512 0.25176 0.51513 0.25215 0.47144 0.15985 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 Cl Cl Cl Cl P O O O O O 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 0.070602 0.065603 0.061067 0.011542 1.307152 -0.476856 -0.518222 -0.518640 -0.564336 -0.376751 0.683156 0.376330 0.363605 -0.321622 -0.331039 -0.327831 -0.279159 0.567330 -0.339121 -0.325479 -0.360017 -0.365400 -0.196516 -0.196914 -0.190133 -0.192040 -0.242483 -0.242924 0.280643 0.285449 0.262153 0.261819 0.233149 0.232524 0.234228 0.234574 0.233124 0.232718 0.368715 0.00000 5.05083751e-01 1.86963753e-01 -1.97335647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2838 0.4752 -0.5016 1.4579 -173.3896 -184.0323 -189.4251 -2.5477 4.3439 -1.5099 8.8927 -1.7499 -7.1428 -2.5477 4.3439 -1.5099 176.3665 17.3056 -56.4400 215.3148 86.7801 -41.3233 121.6189 14.1694 -23.4527 -7.8014 -10969.3776 -7613.6836 -1068.2403 -939.2810 257.5244 -976.9508 403.4994 29.5190 392.3510 -3011.0660 -2040.1656 -1382.0835 94.7178 11.7249 -297.3585 0 -3248.319071 7.729E-9 8.251E-6 6.6115389,-1.3010411,-5.3104978,-1.8941253,3.2295891,-1.1225519 C01 [X(C18H11Cl4O5P1)] 0.5050838 0.1869638 -0.1973356 @ -0.000001501 -0.000002702 0.000007267 -0.000002852 0.000000262 0.000004307 0.000000818 -0.000000280 0.000001174 -0.000001260 -0.000000803 0.000001981 0.000019454 -0.000000142 -0.000021511 -0.000016717 -0.000025805 -0.000012939 0.000011407 -0.000004987 0.000037545 -0.000015474 0.000021435 0.000000219 -0.000001930 0.000000356 0.000009161 -0.000002614 0.000003907 0.000001852 -0.000003160 0.000016224 0.000007328 -0.000000665 0.000014400 -0.000035406 -0.000000638 -0.000011665 -0.000001695 0.000007615 0.000007711 -0.000007590 0.000018266 -0.000003533 0.000002506 -0.000013519 -0.000003088 0.000000014 -0.000003132 -0.000001954 0.000002101 0.000005467 -0.000006571 0.000001443 -0.000006955 -0.000009909 0.000009395 -0.000007101 -0.000005611 0.000004348 0.000002335 -0.000000155 0.000005619 0.000005599 0.000008650 -0.000001439 0.000000417 0.000006617 0.000002937 0.000002859 -0.000002336 -0.000002039 -0.000005418 0.000006315 0.000002729 -0.000001485 0.000002828 -0.000002542 0.000002572 -0.000002841 -0.000001808 -0.000000065 -0.000002715 -0.000003789 0.000000024 0.000000628 -0.000001487 0.000005287 -0.000000504 -0.000004931 -0.000001239 -0.000000573 -0.000000331 0.000001387 -0.000000018 -0.000000525 -0.000002057 0.000000017 -0.000000406 -0.000000595 0.000000545 -0.000001741 -0.000000191 0.000000247 0.000000553 0.000001681 0.000000206 -0.000001494 -0.000000714 0.000000335 -0.000000873 0.000001065 0.000000246 -0.000001572 0.000003030 -0.000004739 0.000001640 468.9753609999998 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000246278 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H11Cl4O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 468.9753609999998 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24032.inp" -scrdir="/scratch/" chk=000246278-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 000246278 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 35 35 35 35 31 16 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 1 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000076 0.107777 0.027048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.598704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3461.3945457094 342 776 342 121 121 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 39 39 39 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 0 468.9753609999998 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527551 0.000000 6.419146 3.264105 0.000000 3.281320 6.416543 5.513945 0.000000 3.612064 3.952814 6.396632 6.195576 0.000000 3.033342 2.993017 5.234840 5.266298 1.765251 0.000000 3.512246 5.341316 7.755727 6.641703 1.714850 2.603231 0.000000 5.246983 3.983232 6.976254 7.770910 1.728606 2.767278 2.602140 0.000000 3.795930 4.450521 6.341154 5.895493 1.586580 2.834515 2.862589 2.843266 0.000000 5.257105 5.192554 2.944813 3.038390 6.797910 5.629417 7.816005 7.976223 6.504543 0.000000 2.773997 2.768211 4.123313 4.131198 2.766999 1.400312 3.760728 3.933672 3.184907 4.232813 0.000000 4.571832 6.585329 9.069930 7.743667 2.753174 4.002637 1.437053 3.226502 3.502324 9.094478 5.128769 0.000000 6.291885 3.698415 6.726773 8.434176 2.800683 3.624581 4.000214 1.434004 3.415178 8.166782 4.509050 4.546769 0.000000 1.793543 4.088336 4.625629 2.817842 3.540878 2.450978 4.172676 5.015118 3.646444 3.745343 1.416573 5.454839 5.733965 0.000000 4.093880 1.794740 2.801455 4.621857 3.710088 2.437793 4.966538 4.482789 3.972834 3.698404 1.419069 6.310083 4.639775 2.445641 0.000000 4.625374 2.791310 1.793980 4.092321 4.967274 3.729729 6.191271 5.850864 4.956491 2.404775 2.459396 7.524705 5.925401 2.831909 1.409311 0.000000 2.792547 4.600406 4.083283 1.816701 4.830513 3.725462 5.565615 6.257036 4.686742 2.466175 2.440566 6.815483 6.804706 1.405145 2.805904 2.439494 0.000000 4.120965 4.111333 2.764688 2.767168 5.444528 4.246309 6.457234 6.633745 5.272997 1.384470 2.848998 7.757630 6.910280 2.463628 2.450932 1.418364 1.418745 0.000000 4.970959 7.207790 9.492363 7.934493 3.268797 4.779886 2.487688 3.883858 3.361257 9.374713 5.698498 1.411319 4.980983 5.888013 6.845905 7.958444 7.143273 8.102124 0.000000 6.660925 4.084487 6.685079 8.500040 3.313254 4.318824 4.731386 2.493780 3.241781 8.103510 4.900761 5.160214 1.411346 6.012061 4.901287 6.004007 6.928607 6.947566 5.226975 0.000000 5.560129 7.437030 10.094933 8.818677 3.884553 4.899139 2.411490 3.943053 4.849186 10.208091 6.144115 1.408344 5.254039 6.517384 7.307429 8.575507 7.906117 8.853418 2.469672 6.069515 0.000000 7.279972 3.875168 7.045798 9.361213 3.944195 4.376701 4.943879 2.402015 4.766633 8.838695 5.280118 5.512107 1.409520 6.617134 5.204707 6.479803 7.649620 7.615141 6.132032 2.469483 5.954464 0.000000 6.239068 8.544181 10.884166 9.192385 4.634595 6.163314 3.758340 4.998288 4.668996 10.746813 7.111056 2.424732 6.000182 7.268498 8.251251 9.365301 8.505142 9.491951 1.413458 6.195207 2.833820 7.071698 0.000000 7.938659 4.571676 6.957120 9.504126 4.691462 5.509175 6.126191 3.760596 4.540777 8.730967 5.951498 6.532108 2.424323 7.114745 5.667286 6.625923 7.887955 7.693798 6.560425 1.413569 7.370272 2.831394 7.432562 0.000000 6.709241 8.740811 11.410657 9.954344 5.087178 6.256671 3.709674 5.051496 5.826086 11.473148 7.469973 2.425313 6.235641 7.780500 8.636130 9.891055 9.147111 10.134035 2.838471 6.923681 1.412674 6.929327 2.448531 8.159929 0.000000 8.465197 4.400022 7.314154 10.282633 5.155827 5.560672 6.291232 3.702936 5.723710 9.422018 6.272995 6.809409 2.427541 7.635822 5.939876 7.067327 8.531255 8.306472 7.293512 2.840034 7.273613 1.412174 8.167078 2.447948 8.159903 0.000000 7.006347 9.234662 11.770581 10.127114 5.394809 6.795251 4.236022 5.499419 5.755609 11.720658 7.890567 2.801894 6.563834 8.110599 9.054064 10.246149 9.416368 10.422946 2.456177 6.979727 2.453411 7.435092 1.414227 8.188176 1.414859 8.571034 0.000000 8.758453 4.721720 7.269889 10.349001 5.463055 6.044850 6.794974 4.234251 5.634746 9.371216 6.567760 7.250699 2.803633 7.857699 6.147956 7.134262 8.639872 8.342603 7.482343 2.457593 7.899638 2.452450 8.330887 1.414002 8.714859 1.415095 8.912655 0.000000 4.584970 6.835352 8.875470 7.286828 3.012557 4.555498 2.739473 3.917318 2.614859 8.665784 5.257618 2.183008 4.867711 5.369560 6.351516 7.359981 6.522942 7.447386 1.095076 4.869365 3.457743 6.155974 2.190064 6.190848 3.933434 7.236741 3.453739 7.256284 0.000000 6.167076 4.462642 6.751110 7.971707 3.032565 4.258975 4.467195 2.752354 2.488633 7.810868 4.725742 4.818268 2.182705 5.640455 4.891778 5.911465 6.532624 6.672327 4.643873 1.094356 5.900795 3.457535 5.628385 2.189724 6.702251 3.934339 6.585512 3.454163 4.110864 0.000000 5.640550 7.231821 9.957093 8.886500 4.081521 4.751878 2.597033 3.996139 5.307062 10.173027 6.057818 2.166630 5.326411 6.509222 7.179395 8.473491 7.906919 8.808377 3.448643 6.340614 1.093584 5.817609 3.927031 7.607532 2.197138 7.178944 3.456044 7.975632 4.343546 6.323966 0.000000 7.276892 4.113900 7.364675 9.505491 4.134513 4.342776 4.833062 2.582790 5.246819 9.098007 5.382069 5.440075 2.167093 6.712277 5.404610 6.729355 7.808136 7.840226 6.278966 3.448379 5.669096 1.093677 7.203640 3.924703 6.692770 2.196040 7.392834 3.454987 6.453136 4.343487 5.343973 0.000000 6.804445 9.171887 11.363619 9.558509 5.314100 6.904849 4.650872 5.738125 5.042259 11.140804 7.733050 3.418153 6.598827 7.817186 8.833771 9.871974 8.966938 9.944403 2.170533 6.578108 3.929096 7.741639 1.095278 7.739201 3.442301 8.736888 2.180574 8.741125 2.514745 5.895597 5.022264 7.989224 0.000000 8.435525 5.239645 7.223697 9.778151 5.365354 6.241465 6.846438 4.655348 4.907520 8.929863 6.527188 7.190703 3.417365 7.584302 6.191205 6.993118 8.240374 7.994515 7.030505 2.169768 8.118404 3.926721 7.845878 1.095330 8.835264 3.441715 8.711609 2.179998 6.540267 2.513367 8.453391 5.019983 8.010670 0.000000 7.558398 9.493628 12.245719 10.830588 6.003528 7.051628 4.580522 5.818052 6.854541 12.360679 8.311928 3.418543 6.973147 8.648637 9.463830 10.743637 10.027079 11.012427 3.933695 7.759399 2.171493 7.506362 3.442555 8.943752 1.095228 8.721640 2.181731 9.379411 5.028638 7.631998 2.529859 7.153481 4.349848 9.666192 0.000000 9.299224 4.970380 7.824208 11.088242 6.074229 6.320517 7.105996 4.571331 6.756058 10.099775 7.040309 7.632913 3.420631 8.435205 6.628290 7.721582 9.308260 9.016948 8.213235 3.935303 7.960790 2.171327 9.049952 3.442394 8.834190 1.095272 9.342202 2.182375 8.228771 5.029596 7.757495 2.528677 9.662526 4.349788 9.297563 0.000000 8.023579 10.291797 12.837726 11.112157 6.463839 7.888404 5.330776 6.500525 6.748703 12.767458 8.976700 3.896937 7.490100 9.172354 10.134998 11.320383 10.461291 11.482385 3.446636 7.849041 3.444410 8.322749 2.179700 8.990480 2.180088 9.397128 1.095044 9.705008 4.358301 7.450159 4.364085 8.288901 2.512768 9.465667 2.514063 10.142452 0.000000 9.770834 5.470168 7.750747 11.198206 6.534818 7.067198 7.888209 5.328986 6.622522 10.015928 7.503512 8.324798 3.898688 8.790636 6.957820 7.830659 9.485335 9.076597 8.510589 3.447787 8.959382 3.443807 9.312353 2.179724 9.731502 2.180608 9.894841 1.095056 8.260121 4.358306 9.036070 4.363401 9.670135 2.512264 10.374080 2.515395 10.646055 0.000000 5.178932 6.025490 3.939964 2.436139 7.191764 6.075348 8.068267 8.507544 6.836487 0.995249 4.693884 9.300743 8.812550 3.917787 4.414570 3.244635 2.520404 1.965888 9.526733 8.744808 10.421203 9.564202 10.865910 9.453030 11.648647 10.219224 11.854579 10.167240 8.803160 8.362587 10.420964 9.805332 11.224299 9.632318 12.541853 10.933130 12.880927 10.847228 0.000000 C18H11Cl4O5P 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 0 468.9753609999998 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,12,13,16,17,15,14,18,11,3,4,2,1,10,9,7,8,6,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,28.4/rA:39ClClClClP4OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6;s7;s8;s1s11;s2s11;s3s15;s4s14;s10s16s17;s12;s13;s12;s13;s19;s20;s21;s22;s23s25;s24s26;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1593683 0.0958746 0.0647958 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= 22155 NPrTT= 109427 LenC2= 16880 LenP2D= 48579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.72D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 312 313 313 313 313 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3247.72751169883 -3247.31240253216 0.415109166672 -3247.71153648490 -0.399133952740 -3247.24623821096 0.465298273938 -3248.30184405184 -1.055605840877 -3248.29589999084 0.005944061002 -3248.31826511001 -0.022365119171 -3248.31885873031 -0.000593620302 -3248.31900167705 -0.000142946744 -3248.31900912369 -0.000007446638 -3248.31900980685 -0.000000683161 -3248.31909859842 -0.000088791566 -3248.31912065901 -0.000022060592 -3248.31910911397 0.000011545042 -3248.31912143905 -0.000012325077 -3248.31912201606 -0.000000577015 -3248.31912202426 -0.000000008195 -3248.31912202633 -0.000000002071 -3248.31912202630 0.000000000025 -3248.31912202636 -0.000000000062 -3248.31912203 20 3.236998664635e+03 -1.459712626275e+04 4.650413930384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374176 IEndB= 374176 NGot= 939524096 MDV= 939283867 LenX= 939283867 LenY= 939166462 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 6.24D+02 9.33D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 1.69D+02 2.81D+00. 117 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 1.64D+00 2.32D-01. 117 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 3.69D-03 6.38D-03. 106 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 2.51D-06 1.83D-04. 35 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 3.83D-10 1.69D-06. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 9.05D-14 3.44D-08. 2 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 3.78D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.360 -21.316 324.076 -21.630 -12.482 193.098 549.448 -47.679 585.764 -70.815 -40.564 439.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6619.800S 2018-01-30T05:04:10.000+01:00 -100.75032 -100.73532 -100.73192 -100.72713 -76.55050 -18.83509 -18.83046 -18.82650 -18.82567 -18.78092 -10.02391 -10.01677 -10.00859 -10.00810 -10.00583 -10.00192 -9.98428 -9.98342 -9.92107 -9.92106 -9.92022 -9.92014 -9.92005 -9.91961 -9.91932 -9.91804 -9.91693 -9.91593 -9.22898 -9.21402 -9.21060 -9.20583 -7.05498 -7.04104 -7.04059 -7.04039 -7.03712 -7.03249 -7.02584 -7.02503 -7.02254 -7.02155 -7.01770 -7.01670 -6.51809 -4.73461 -4.73437 -4.73401 -1.02286 -1.01705 -0.98731 -0.97215 -0.91426 -0.86640 -0.84187 -0.80996 -0.79988 -0.78963 -0.78616 -0.77230 -0.71167 -0.69374 -0.69141 -0.69022 -0.68398 -0.68292 -0.63207 -0.59709 -0.58244 -0.57126 -0.56484 -0.55882 -0.54093 -0.53452 -0.51018 -0.50530 -0.49945 -0.46397 -0.45689 -0.44956 -0.43623 -0.43475 -0.42784 -0.42615 -0.42426 -0.41701 -0.40662 -0.40498 -0.39719 -0.39270 -0.38963 -0.38851 -0.38650 -0.37467 -0.35992 -0.35003 -0.34678 -0.34648 -0.33623 -0.32975 -0.32839 -0.32282 -0.32234 -0.32006 -0.31882 -0.31014 -0.30742 -0.30546 -0.30059 -0.29927 -0.29108 -0.28193 -0.27549 -0.27241 -0.26631 -0.23995 -0.23936 -0.23829 -0.23072 -0.22578 -0.22121 -0.10872 -0.08967 -0.08054 -0.06486 -0.05265 -0.05097 -0.04728 -0.04390 -0.04308 -0.02549 -0.01141 -0.00321 0.02084 0.02830 0.03956 0.06011 0.08113 0.08327 0.09204 0.10058 0.12073 0.12367 0.12574 0.13225 0.13330 0.14272 0.14444 0.14709 0.14772 0.14970 0.16066 0.16411 0.18153 0.20514 0.21079 0.21299 0.21463 0.21868 0.22415 0.23581 0.23799 0.25484 0.25688 0.26187 0.26416 0.26537 0.26953 0.28745 0.29664 0.30456 0.31388 0.31707 0.32049 0.32344 0.32777 0.33003 0.33233 0.33598 0.34178 0.34467 0.34603 0.34834 0.35178 0.35793 0.35980 0.36567 0.36740 0.36853 0.37543 0.37967 0.38176 0.38785 0.39007 0.39265 0.39716 0.39846 0.39913 0.41029 0.41453 0.41770 0.42675 0.42803 0.44621 0.45267 0.45433 0.46330 0.46425 0.47191 0.47358 0.47599 0.48531 0.49944 0.50354 0.52160 0.53256 0.54184 0.54913 0.55855 0.57926 0.59057 0.59790 0.60691 0.60946 0.61206 0.62110 0.62469 0.63018 0.63742 0.64020 0.64386 0.64796 0.65547 0.66465 0.66801 0.68558 0.69254 0.69416 0.70628 0.71334 0.71546 0.72499 0.73190 0.74288 0.75063 0.76715 0.77393 0.78516 0.79071 0.80171 0.84324 0.85081 0.86221 0.87425 0.88844 0.89969 0.90345 0.90690 0.91822 0.92284 0.94210 0.95189 0.95593 0.95954 0.98208 0.98944 0.99630 1.01975 1.02748 1.03067 1.04605 1.06164 1.07449 1.07857 1.09924 1.10584 1.12850 1.14041 1.15156 1.17376 1.18931 1.21083 1.24227 1.25658 1.26049 1.30920 1.32890 1.45840 1.47223 1.52480 1.65123 1.66708 1.71744 1.77552 4.67668 4.68573 4.71528 5.82669 5.83963 5.84552 5.85501 5.86016 5.86938 5.88187 5.88264 5.88985 5.90760 5.95363 5.97211 6.23882 8.66009 8.79851 8.89572 8.91300 22.17274 22.25726 22.25934 22.50150 22.50482 22.50812 22.50859 22.54316 22.54563 22.60098 22.61440 22.61613 22.62905 22.65005 22.65411 22.74899 22.75409 22.75692 41.45375 41.47812 41.49795 41.50479 41.54857 166.59272 217.54423 217.70452 217.80990 217.83109 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 Cl Cl Cl Cl P O O O O O 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 0.070657 0.065858 0.061034 0.011563 1.307019 -0.476633 -0.518345 -0.518271 -0.564263 -0.376758 0.682961 0.376173 0.362568 -0.321765 -0.331169 -0.327743 -0.279160 0.567284 -0.339003 -0.324654 -0.359897 -0.365427 -0.196506 -0.196899 -0.190055 -0.192016 -0.242509 -0.242910 0.280540 0.285317 0.262140 0.261818 0.233146 0.232528 0.234216 0.234573 0.233161 0.232705 0.368722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O O C C C C C C C C C C C C C C C C C C 0.070657 0.065858 0.061034 0.011563 1.307019 -0.476633 -0.518345 -0.518271 -0.564263 -0.008036 0.682961 0.376173 0.362568 -0.321765 -0.331169 -0.327743 -0.279160 0.567284 -0.058463 -0.039337 -0.097757 -0.103609 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