Gaussian 09 GINC-KIMIK2079 CBGUSER 000211487 EM64L-G09RevD.01 19-Nov-2017 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 371.1321999999997 0 1 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26629.inp" -scrdir="/scratch/" chk=000211487.chk nprocshared=4 mem=3GB #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 000211487 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 35 35 16 16 14 14 12 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 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 26 18 20 15 17 13 7 8 9 10 13 35 10 27 28 11 29 30 12 31 32 33 34 36 37 38 39 40 41 14 15 16 18 20 42 19 43 44 21 22 23 21 45 24 46 25 47 26 48 26 49 50 1.7095 1.7193 1.3788 1.4699 1.2143 1.4947 1.4909 1.4999 1.4817 1.3958 1.0122 1.5458 1.1187 1.1087 1.5309 1.1138 1.1139 1.5293 1.1119 1.1127 1.1107 1.119 1.096 1.0957 1.0955 1.0989 1.0956 1.0946 1.5057 1.4055 1.3988 1.4093 1.3977 1.0937 1.5025 1.1024 1.1045 1.3947 1.4023 1.4024 1.3994 1.0929 1.3972 1.0968 1.3976 1.0886 1.3986 1.0895 1.399 1.089 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 15 7 7 8 10 10 13 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 7 7 33 8 8 8 36 36 37 9 9 9 39 39 40 4 4 6 13 13 15 3 3 14 14 14 20 3 3 3 19 19 43 1 1 15 17 17 22 2 2 16 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 3 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 17 8 9 9 13 35 35 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 6 14 14 15 16 16 14 18 18 20 42 42 19 43 44 43 44 44 15 21 21 22 23 23 16 21 21 20 45 45 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 115.7493 112.3851 111.5089 113.3211 121.0049 117.0121 121.3722 106.9461 110.7215 113.4623 108.8196 111.0174 105.8397 116.2994 107.1545 107.2023 109.7528 110.0028 105.8895 110.0764 112.7339 108.1528 110.021 109.0179 106.7074 110.3894 109.218 109.6914 111.2725 109.6107 106.5786 112.1235 111.7336 110.9137 107.3868 107.2448 107.1785 110.9537 112.0004 111.0346 107.0146 107.8302 107.8064 122.5561 123.8509 113.532 120.5847 119.5006 119.8279 118.7609 120.9713 119.958 119.0647 120.3131 120.62 103.3235 109.7259 107.5409 113.4959 112.323 110.0539 119.5055 119.8032 120.6742 119.8176 120.16 120.0224 119.031 118.7948 122.1734 118.2907 120.7902 120.9154 119.9336 119.7912 120.2691 119.7717 120.3884 119.8384 120.0747 119.85 120.074 120.2045 119.8367 119.9567 119.9881 120.0251 119.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 17 17 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 35 35 35 10 10 35 35 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 4 4 6 6 13 13 16 16 13 13 15 15 3 3 14 14 14 14 42 42 3 3 43 43 44 44 1 1 15 15 17 17 23 23 17 17 22 22 2 2 16 16 19 19 46 46 19 19 47 47 22 22 48 48 23 23 49 49 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 18 19 43 44 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 7 33 34 7 33 34 4 14 4 14 6 33 34 6 33 34 6 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 16 15 16 3 18 3 18 20 42 20 42 1 21 1 21 2 21 2 21 22 23 22 23 22 23 20 45 20 45 24 46 24 46 25 47 25 47 18 45 18 45 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 -107.713 78.6819 -175.5236 -54.1801 65.5147 139.4915 21.0785 -97.7586 -92.009 149.5779 30.7409 63.9658 -172.8665 -59.5685 -63.5776 59.5901 172.8881 161.2297 -75.5158 42.2206 -70.7712 52.4832 170.2197 102.2948 -135.0582 -18.5905 -68.8639 53.7832 170.2508 8.3449 -174.396 179.1161 -3.6248 -179.6951 58.8686 -58.7618 -60.0502 178.5135 60.8831 56.0447 -65.3916 176.978 -60.331 60.2869 179.8054 177.8631 -61.519 57.9995 61.7405 -177.6416 -58.1231 -48.2298 71.2861 -168.1339 -173.0564 -53.5405 67.0395 70.2489 -170.2352 -49.6552 -98.687 77.9211 84.0948 -99.2972 3.0547 176.7263 -173.5423 0.1293 -177.6181 1.8501 -0.984 178.4842 -4.4157 174.0788 -177.9449 0.5497 -179.1262 1.2115 1.4073 -178.2551 -56.306 123.5701 -175.0677 4.8084 59.292 -120.8319 178.1428 -1.1601 -0.3473 -179.6502 179.9714 0.8656 0.0951 -179.0107 179.4507 -0.9956 -0.6734 178.8803 179.7956 -0.9024 -0.5413 178.7607 0.4576 -179.1247 179.5591 -0.0231 0.7017 -179.8184 -178.8545 0.6254 -0.4308 179.9577 179.1505 -0.4609 -0.1511 179.4605 -179.6304 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18551 LenP2D= 55739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00191 0.00260 0.00335 0.00368 0.00395 0.00514 0.00527 0.00668 0.00745 0.01257 0.01563 0.01638 0.01687 0.01929 0.01953 0.02086 0.02095 0.02100 0.02109 0.02113 0.02114 0.02119 0.02120 0.02127 0.02137 0.02170 0.02236 0.02316 0.02743 0.02912 0.03655 0.03887 0.04068 0.04453 0.04821 0.05311 0.05344 0.05422 0.05446 0.05478 0.05524 0.05646 0.05667 0.06152 0.06988 0.07435 0.08953 0.09383 0.09450 0.09917 0.11461 0.12626 0.12828 0.13255 0.13350 0.14810 0.15575 0.15842 0.15880 0.15967 0.15984 0.15994 0.15998 0.16002 0.16007 0.16008 0.16037 0.16074 0.16153 0.16220 0.17661 0.18706 0.19904 0.20472 0.21850 0.22030 0.22043 0.22428 0.22744 0.23158 0.23495 0.23681 0.24054 0.24333 0.24515 0.24966 0.25029 0.25281 0.25974 0.26440 0.27787 0.28145 0.29379 0.29721 0.30745 0.31217 0.31734 0.31882 0.32167 0.32286 0.32350 0.32463 0.32540 0.32662 0.32815 0.33049 0.33333 0.33523 0.33728 0.33836 0.34023 0.34136 0.34186 0.34216 0.34258 0.34302 0.34364 0.34431 0.34507 0.34858 0.34911 0.34947 0.34983 0.35088 0.36806 0.37685 0.40269 0.41732 0.41836 0.42750 0.44313 0.45232 0.45390 0.45610 0.45815 0.45942 0.46062 0.46200 0.46856 0.47309 0.56853 0.65447 0.92995 RFO step: Lambda=-1.86679131D-08. 1 2 0.00147708 0.00000060 0.00000036 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D115 D116 D117 D118 3.42120 3.44141 2.63052 2.83420 2.40059 2.79155 2.80599 2.80368 2.78926 2.61592 1.93069 2.93669 2.08804 2.11228 2.93532 2.08934 2.09062 2.91016 2.11611 2.09286 2.08707 2.08363 2.08937 2.08942 2.08977 2.08698 2.08747 2.08918 2.86219 2.70093 2.68057 2.68634 2.65440 2.06762 2.85316 2.09154 2.09104 2.65942 2.68240 2.67560 2.65780 2.06460 2.66692 2.07049 2.67218 2.07346 2.67623 2.07092 2.67079 2.07063 2.07122 2.06611 2.00097 1.97313 2.02184 2.12264 2.08465 2.07199 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0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00011 -0.00011 -0.00005 -0.00036 -0.00036 -0.00037 -0.00023 -0.00022 -0.00024 0.00016 0.00023 0.00021 0.00003 0.00010 0.00008 -0.00017 -0.00012 -0.00015 -0.00002 0.00003 0.00000 -0.00014 -0.00016 -0.00018 -0.00010 -0.00012 -0.00014 -0.00002 -0.00009 -0.00006 -0.00014 0.00000 0.00003 0.00005 0.00003 0.00006 0.00009 0.00002 0.00005 0.00008 0.00017 0.00014 0.00016 0.00008 0.00005 0.00008 0.00011 0.00008 0.00011 0.00008 0.00009 0.00009 0.00005 0.00005 0.00006 0.00006 0.00007 0.00007 0.00001 0.00005 0.00008 0.00012 -0.00004 0.00004 -0.00009 0.00000 -0.00001 0.00004 0.00003 0.00008 0.00007 0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00008 0.00014 0.00012 0.00012 0.00010 0.00010 0.00008 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00005 -0.00001 0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 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-0.00015 -0.00015 -0.00002 -0.00002 0.00016 0.00018 0.00003 0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 3.42132 3.44141 2.63036 2.83418 2.40060 2.79154 2.80601 2.80371 2.78928 2.61593 1.93070 2.93669 2.08802 2.11227 2.93534 2.08934 2.09061 2.91019 2.11607 2.09285 2.08707 2.08364 2.08938 2.08941 2.08977 2.08697 2.08748 2.08918 2.86219 2.70100 2.68058 2.68637 2.65440 2.06762 2.85319 2.09152 2.09100 2.65940 2.68239 2.67561 2.65781 2.06460 2.66694 2.07048 2.67218 2.07346 2.67622 2.07092 2.67080 2.07063 2.07122 2.06645 2.00103 1.97324 2.02182 2.12268 2.08466 2.07196 1.93246 1.91062 1.96496 1.88072 1.90411 1.86805 2.02766 1.88881 1.87081 1.90949 1.90609 1.85300 1.98109 1.95434 1.87157 1.90885 1.89093 1.85106 1.96342 1.89301 1.89817 1.92651 1.89157 1.88967 1.94196 1.95117 1.92106 1.88865 1.87857 1.87980 1.92413 1.95636 1.92229 1.88865 1.89602 1.87464 2.13455 2.14448 2.00388 2.12467 2.05922 2.09488 2.17075 2.05215 2.05865 2.09097 2.09492 2.09591 1.89480 1.87229 1.90644 1.94481 1.94285 1.90101 2.07966 2.06542 2.13807 2.09704 2.09858 2.08737 2.08283 2.07643 2.12389 2.05968 2.10461 2.11886 2.09244 2.07719 2.11349 2.10159 2.09030 2.09126 2.10135 2.08922 2.09262 2.09256 2.09393 2.09666 2.09100 2.09673 2.09544 -1.00122 2.20341 2.78792 -1.39154 0.66641 2.38517 0.31417 -1.76129 -1.52833 2.68386 0.60840 1.21232 -2.91582 -0.92398 -1.13538 1.01966 3.01150 2.85721 -1.25410 0.76947 -1.06591 1.10595 3.12952 1.37927 -2.76785 -0.71634 -1.66643 0.46964 2.52115 -0.00009 3.11652 3.04628 -0.12030 3.05618 0.93913 -1.12759 -1.13797 3.02816 0.96144 0.88435 -1.23270 2.98377 -1.03713 1.07678 -3.11804 3.10179 -1.06748 1.02089 1.08052 -3.08876 -1.00039 -0.93032 1.17472 -3.02240 -3.12657 -1.02153 1.06453 1.14636 -3.03178 -0.94572 -0.83124 2.20951 2.33550 -0.90694 -0.05867 3.01967 -3.09740 -0.01906 -3.02558 0.05939 0.01696 3.10193 -0.06463 3.08653 3.13585 0.00383 3.13239 0.00092 0.04745 -3.08402 -1.04934 2.11343 -3.10753 0.05524 1.04971 -2.07071 -3.11868 0.01365 0.01342 -3.13744 -3.11804 0.03551 0.00252 -3.12712 3.10999 -0.03950 -0.01054 3.12314 3.13581 0.00356 -0.01586 3.13507 0.00658 -3.13351 3.13596 -0.00413 0.00946 3.14128 -3.12422 0.00759 -0.00769 3.14103 3.13240 -0.00207 -0.00033 3.13414 -3.13213 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000006 0.005877 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 26 18 20 15 17 13 7 8 9 10 13 35 10 27 28 11 29 30 12 31 32 33 34 36 37 38 39 40 41 14 15 16 18 20 42 19 43 44 21 22 23 21 45 24 46 25 47 26 48 26 49 50 1.8104 1.8211 1.392 1.4998 1.2703 1.4772 1.4849 1.4836 1.476 1.3843 1.0217 1.554 1.1049 1.1178 1.5533 1.1056 1.1063 1.54 1.1198 1.1075 1.1044 1.1026 1.1056 1.1057 1.1059 1.1044 1.1046 1.1055 1.5146 1.4293 1.4185 1.4216 1.4047 1.0941 1.5098 1.1068 1.1065 1.4073 1.4195 1.4159 1.4064 1.0925 1.4113 1.0957 1.4141 1.0972 1.4162 1.0959 1.4133 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 15 7 7 8 10 10 13 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 7 7 33 8 8 8 36 36 37 9 9 9 39 39 40 4 4 6 13 13 15 3 3 14 14 14 20 3 3 3 19 19 43 1 1 15 17 17 22 2 2 16 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 3 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 17 8 9 9 13 35 35 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 6 14 14 15 16 16 14 18 18 20 42 42 19 43 44 43 44 44 15 21 21 22 23 23 16 21 21 20 45 45 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 118.3791 114.6471 113.0519 115.8431 121.6185 119.4419 118.7166 110.7271 109.4686 112.5799 107.7591 109.0954 107.0321 116.1756 108.2196 107.1896 109.4039 109.2141 106.1686 113.5099 111.9749 107.2336 109.3672 108.342 106.0577 112.4877 108.4655 108.7569 110.3822 108.3806 108.2716 111.2694 111.7909 110.0684 108.2118 107.6341 107.7049 110.2482 112.0926 110.1354 108.2127 108.6307 107.4099 122.3014 122.8666 114.8159 121.7308 117.9887 120.0276 124.3693 117.5803 117.9562 119.8011 120.033 120.0861 108.5685 107.2768 109.2284 111.4293 111.319 108.9139 119.1556 118.3431 122.4991 120.152 120.2394 119.5975 119.3364 118.9691 121.692 118.0103 120.5864 121.4012 119.8877 119.0134 121.0953 120.4128 119.766 119.8197 120.3988 119.7027 119.8985 119.8945 119.9731 120.13 119.8051 120.1331 120.0605 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 17 17 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 35 35 35 10 10 35 35 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 4 4 6 6 13 13 16 16 13 13 15 15 3 3 14 14 14 14 42 42 3 3 43 43 44 44 1 1 15 15 17 17 23 23 17 17 22 22 2 2 16 16 19 19 46 46 19 19 47 47 22 22 48 48 23 23 49 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 18 19 43 44 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 7 33 34 7 33 34 4 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0.7691 -179.7606 -178.6417 2.0432 0.1453 -179.1698 178.1804 -2.2736 -0.6056 178.9404 179.6689 0.2031 -0.9099 179.6243 0.3774 -179.5375 179.678 -0.2369 0.5423 179.9817 -179.0034 0.436 -0.4422 179.9663 179.4726 -0.119 -0.0176 179.5742 -179.4561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372435 0.000000 2.978317 5.870765 0.000000 5.948548 5.769425 3.490053 0.000000 8.639546 9.679190 5.766593 4.735816 0.000000 5.816080 5.923437 3.350281 2.290661 3.766035 0.000000 7.177038 8.369759 4.348810 3.743291 1.494712 2.486091 0.000000 9.061415 10.672977 6.158952 5.421175 1.490855 4.854567 2.480745 0.000000 9.471132 10.354319 6.757937 5.912030 1.499876 4.513622 2.475428 2.498549 0.000000 7.110173 7.296900 4.397009 2.828170 2.443440 1.481686 1.545758 3.674432 3.241015 0.000000 8.915296 11.224748 6.201794 6.303080 2.566864 5.517833 3.102802 1.530911 3.119625 4.582624 0.000000 10.922188 11.505430 8.142038 6.872719 2.482592 5.728938 3.794639 3.079086 1.529325 4.326921 3.896027 0.000000 5.222427 5.196550 2.837146 1.214311 4.675121 1.395836 3.431092 5.528092 5.666642 2.504884 6.227871 6.806368 0.000000 4.004785 3.988419 2.396128 2.403852 5.981803 2.427681 4.607202 6.802960 6.873879 3.824516 7.297663 8.118006 1.505671 0.000000 2.698484 4.496233 1.378839 3.353111 6.408830 3.240513 4.953071 7.036958 7.314221 4.580429 7.253457 8.673302 2.529006 1.405472 0.000000 4.513940 2.691027 3.673175 3.198058 7.057919 3.346026 5.748907 7.997378 7.852599 4.724428 8.587541 9.021290 2.509601 1.398836 2.426496 0.000000 3.309059 6.721398 1.469871 4.528938 5.575152 3.672510 4.164254 5.953359 6.336831 4.562236 5.696058 7.815216 3.703682 3.393984 2.413020 4.627710 0.000000 1.709519 3.977767 2.426397 4.605113 7.777598 4.522617 6.304505 8.399912 8.616643 5.923075 8.520660 10.006140 3.820846 2.437171 1.409325 2.805028 3.179177 0.000000 4.212258 8.082424 2.331513 5.124048 5.447652 4.532680 4.252557 5.443764 6.303705 5.055118 4.928784 7.721306 4.568091 4.564636 3.624004 5.891812 1.502511 4.407089 0.000000 3.978318 1.719278 4.151878 4.481093 8.296409 4.575557 6.921250 9.194712 9.052831 6.013544 9.653583 10.286335 3.789075 2.410348 2.776975 1.397665 5.036565 2.398641 6.371872 0.000000 2.690276 2.689250 3.697141 5.078862 8.637077 5.081727 7.185191 9.397835 9.418303 6.546798 9.650263 10.755391 4.327410 2.822751 2.436550 2.448428 4.470579 1.394671 5.769205 1.399413 0.000000 5.282134 8.624948 2.835350 4.664226 4.544831 4.358272 3.558282 4.306329 5.594890 4.527273 3.891643 6.888983 4.388776 4.803796 4.171792 6.198993 2.513790 5.215990 1.402256 6.915775 6.525363 0.000000 4.468039 9.004107 3.451891 6.489644 6.588121 5.890525 5.497405 6.428105 7.335143 6.406896 5.644635 8.742701 5.929125 5.770958 4.659243 7.029853 2.518280 5.134136 1.402438 7.321528 6.513100 2.429210 0.000000 6.342814 9.955996 4.133524 5.751402 5.033121 5.616697 4.397883 4.373434 6.074472 5.557790 3.681705 7.216672 5.647837 6.142781 5.495664 7.535610 3.798068 6.471036 2.423603 8.245697 7.807056 1.397215 2.801156 0.000000 5.689370 10.288492 4.579752 7.308148 6.924067 6.869066 6.066065 6.463079 7.695994 7.165305 5.490522 8.991699 6.910711 6.925237 5.875863 8.233068 3.800104 6.409053 2.422074 8.590965 7.800517 2.798028 1.397557 2.422641 0.000000 6.519227 10.718838 4.854874 6.994075 6.240597 6.755579 5.602580 5.541603 7.128711 6.804186 4.584948 8.289973 6.793733 7.084693 6.227727 8.455008 4.300317 6.988535 2.797817 9.000709 8.373794 2.422128 2.424405 1.398565 1.399028 0.000000 6.623629 8.309472 3.697276 3.431750 2.160783 2.729837 1.118713 2.519250 3.393531 2.180956 2.973041 4.627416 3.260848 4.370239 4.519267 5.644896 3.645386 5.883109 3.496765 6.760085 6.887769 2.598875 4.767503 3.428804 5.258610 4.710989 0.000000 6.903740 8.397929 4.297606 4.428925 2.187022 2.728382 1.108724 3.095610 2.592786 2.201809 3.246865 4.096284 3.841278 4.747407 4.910691 5.887552 3.761726 6.156289 3.929393 6.931407 7.073962 3.536338 5.060550 4.438427 5.718079 5.456329 1.777044 0.000000 10.161215 11.566162 7.241748 6.211778 2.107777 5.729445 3.415721 1.113796 2.714590 4.419499 2.176411 2.692086 6.416540 7.760506 8.081673 8.897685 7.064113 9.459062 6.544061 10.141695 10.417246 5.380980 7.490109 5.324736 7.439329 6.442739 3.581116 4.038281 0.000000 8.705305 10.339266 5.763291 4.848172 2.108462 4.750559 2.694876 1.113875 3.430083 3.695633 2.179682 3.988782 5.148324 6.438695 6.667668 7.648436 5.789000 8.039043 5.226827 8.846632 9.043130 3.953920 6.263835 3.981928 6.273018 5.262386 2.339577 3.514398 1.777804 0.000000 9.487387 10.838674 6.892303 6.586667 2.185125 5.051210 2.900086 2.750477 1.111854 3.962258 2.779186 2.177007 6.230520 7.308145 7.561372 8.359911 6.250319 8.804502 6.090850 9.471253 9.695719 5.474678 6.958624 5.842356 7.239397 6.730833 3.684233 2.652934 3.037754 3.793639 0.000000 9.207429 9.682585 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5.452326 7.783953 3.245162 3.965781 3.771522 5.316813 2.731721 5.040057 2.173467 6.252225 6.161565 1.095654 3.437455 2.188455 3.928381 3.452637 3.244150 4.691542 6.120000 4.380270 6.855269 6.825502 5.640036 4.357639 5.061396 4.767050 6.424373 5.733245 7.812921 7.945045 8.726690 5.800438 3.806994 2.803850 7.123345 0.000000 5.418430 9.417539 3.805332 5.763851 7.247513 6.458009 6.184697 7.104101 8.080682 7.006294 6.390478 9.467729 5.856828 5.870029 4.992179 7.161351 2.743985 5.728616 2.179705 7.653178 7.049856 3.444675 1.097227 3.919155 2.178657 3.440533 5.441746 5.775145 8.161211 6.827401 7.692907 8.331257 7.898557 7.458817 6.717109 5.307377 6.957218 6.640801 9.970223 9.518998 10.155539 7.940750 2.373579 3.509306 7.732778 4.341533 0.000000 7.574082 10.450969 5.041189 4.610635 6.318229 6.524275 5.789185 5.620035 7.718119 6.436724 5.629299 8.632421 5.687158 6.484434 6.168099 7.828063 4.711082 7.320400 3.442049 8.730363 8.530215 2.173783 3.917876 1.095885 3.440725 2.180322 4.691461 6.296881 6.349518 4.682398 7.886425 8.239990 7.506160 6.113478 7.390784 5.130085 6.701014 5.409060 8.690372 8.473611 9.663980 8.276963 5.592123 4.951686 9.421042 2.520190 5.014975 0.000000 7.390319 11.587862 5.636132 7.016908 8.033517 8.130188 7.310182 7.420511 8.993983 8.353518 6.529174 10.162103 7.486328 7.792392 6.980553 9.176835 4.714687 7.810559 3.447147 9.779416 9.191231 3.928566 2.179073 3.442608 1.095732 2.180093 6.401862 7.127052 8.324254 7.017746 8.607657 9.509607 9.311877 8.596418 8.599526 5.622245 7.197937 6.352015 10.658751 9.950026 10.955266 9.889774 4.728288 5.375714 9.889502 5.024071 2.507111 4.348109 0.000000 8.287076 12.026699 6.105139 6.579363 7.633878 8.160327 7.149692 6.756286 8.836539 8.124460 6.170983 9.785786 7.423979 8.035895 7.439318 9.448982 5.440824 8.452929 3.931280 10.224518 9.802312 3.445776 3.441227 2.182976 2.179606 1.096044 6.100671 7.348586 7.494640 6.076143 8.698278 9.473364 9.151677 8.050566 8.875695 5.541983 7.077825 5.739274 10.085443 9.467886 10.733661 10.030447 5.935215 5.920120 10.600131 4.359468 4.346492 2.512686 2.512364 0.000000 0.1863275 0.1035651 0.0703858 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= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18271 LenP2D= 54400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.63D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.50967235457 -1954.36992652784 0.139745826730 -1954.73462820517 -0.364701677336 -1953.34802432018 1.386603884988 -1954.90036377084 -1.552339450658 -1954.98625852215 -0.085894751308 -1955.00527819909 -0.019019676941 -1955.00698583533 -0.001707636241 -1955.00742611331 -0.000440277977 -1955.00745863657 -0.000032523257 -1955.00739814551 0.000060491058 -1955.00740814415 -0.000009998645 -1955.00740184621 0.000006297943 -1955.00741250527 -0.000010659063 -1955.00741307428 -0.000000569009 -1955.00741308771 -0.000000013430 -1955.00741308843 -0.000000000718 -1955.00741308843 0.000000000003 -1955.00741308842 0.000000000002 -1955.00741309 19 1.948463060333e+03 -9.842127344019e+03 3.315603691099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -9.09926686e-01 3.77214027e-01 -2.05516569e+00 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 17 17 8 8 7 7 6 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 1 1 1 1 1 1 0.015421070 0.047130736 -0.013384957 0.033666046 -0.034180504 0.002839510 -0.004181159 0.003366612 0.009518918 -0.018583294 -0.000396303 0.070093332 0.004593291 0.010041547 -0.012764037 -0.009049871 -0.001581642 0.011049158 -0.005740206 -0.005602076 0.015135242 -0.005033211 -0.007829667 0.011687232 0.003975826 -0.005233028 0.008502500 0.005412944 -0.002741562 0.002754946 0.000031547 0.003062344 -0.003919193 -0.002499188 -0.002880476 -0.000023187 0.010458305 -0.001879141 -0.067664922 0.001212437 -0.001477793 -0.000601257 0.004645009 -0.005832891 0.002872781 -0.002053729 -0.006800619 0.002741856 -0.004770530 0.004568591 0.001836162 -0.010573538 -0.034070363 0.009754869 0.005847464 -0.003805503 -0.013055776 -0.019041910 0.019179726 -0.001279066 0.006002515 -0.000247626 -0.001896855 -0.001816219 -0.007977515 0.005139252 0.002996366 -0.000468216 -0.003339957 -0.005704124 -0.002669941 0.007105326 0.000712300 0.010740887 -0.003961143 -0.005739395 0.008857525 0.001814800 -0.006735979 -0.012339811 -0.003658710 0.000043076 0.000214065 -0.004957544 0.004254250 0.002329178 -0.000189359 -0.001589538 -0.001311360 -0.003600001 0.000718584 0.001616690 -0.002158267 -0.001279167 0.002992038 0.002860094 -0.000282802 0.003195408 -0.000131895 0.004879763 0.004513340 -0.010313412 0.007072880 0.000150824 -0.005981528 0.004924801 0.001430724 -0.000816995 -0.003884955 -0.001165699 -0.005039850 -0.003591140 0.004567595 0.003852152 0.003298820 -0.001853330 0.002195121 -0.004549618 0.004163563 0.000468383 -0.003402335 -0.002927577 -0.006103903 0.000369678 -0.000165146 -0.000192357 -0.001449740 0.002393489 -0.003098355 -0.001750837 -0.002179467 -0.003524692 0.000279136 0.000028673 -0.000069941 0.004086605 0.005702938 0.000669519 0.004007917 -0.000233014 -0.003293994 -0.003245645 -0.000371308 0.002745580 0.000518444 0.004339790 -0.001675387 -0.002880945 0.003635292 0.001059808 0.070093332 0.011594678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1955.03721275862 -1955.03719248989 0.000020268727 -1955.03750746602 -0.000314976130 -1955.03751333019 -0.000005864170 -1955.03751166371 0.000001666474 -1955.03751603761 -0.000004373900 -1955.03751682750 -0.000000789889 -1955.03751684105 -0.000000013550 -1955.03751684150 -0.000000000443 -1955.03751684156 -0.000000000063 -1955.03751684156 -0.000000000002 -1955.03751684 11 1.947242566530e+03 -9.705385278358e+03 3.248184695740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 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-0.000097 0.041507 0.049548 0.066872 0.073328 0.074600 0.082090 0.091541 0.099603 0.100111 0.103737 0.109858 0.113798 0.119365 0.123028 0.130829 0.133248 0.134939 0.138595 0.142114 0.148424 0.149208 0.153538 0.155359 0.161737 0.165814 0.166853 0.169937 0.176463 0.179688 0.182608 0.185678 0.190517 0.198668 0.205642 0.209306 0.213331 0.219239 0.224053 0.227931 0.233488 0.236341 0.243255 0.251334 0.252335 0.259080 0.265088 0.267805 0.271411 0.282101 0.285998 0.287239 0.289503 0.297104 0.302554 0.311336 0.315228 0.320540 0.325560 0.327241 0.332580 0.337622 0.344120 0.344621 0.349796 0.351329 0.358153 0.360662 0.364509 0.368143 0.369854 0.374548 0.379164 0.384454 0.390456 0.395725 0.401903 0.406743 0.412330 0.414150 0.418866 0.421816 0.427462 0.430253 0.437007 0.440930 0.446069 0.449323 0.461227 0.467238 0.469688 0.477595 0.484315 0.485206 0.499028 0.501909 0.512073 0.513651 0.518076 0.537492 0.547196 0.558788 0.586682 0.594453 0.602076 0.608622 0.620237 0.630058 0.632265 0.641366 0.656789 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22.045555 22.049655 15.955965 15.955362 15.956109 15.954934 15.957592 15.953128 15.953797 15.953727 15.958180 15.958097 15.959294 15.959377 15.955025 15.954998 15.956014 15.956323 15.955819 15.954194 15.957051 15.957439 21.398169 21.398402 20.478982 20.478827 20.497747 20.497684 20.497710 20.498537 2.464164 2.486021 2.084861 1.768212 1.861229 2.560842 1.571964 2.274354 1.933993 1.711980 1.600011 1.426379 1.898550 1.774880 1.555345 1.703361 1.629562 1.482939 1.435458 1.816402 1.476973 1.540942 1.503122 1.422752 1.519379 1.472768 1.419364 1.061532 1.387954 1.465586 1.269686 1.230502 1.275174 1.526543 1.575614 1.139402 1.318075 1.507685 1.484889 1.244712 1.392164 1.407926 1.335080 1.274313 1.705580 1.468544 1.664194 1.399532 1.213227 1.559877 1.219163 1.030422 1.153205 1.808150 1.243944 1.598221 1.295973 1.385440 1.196206 2.159958 2.216599 2.354329 2.165362 1.748369 1.975759 1.174297 1.320190 2.326759 1.979966 1.734918 1.713665 1.712424 1.957020 2.281688 1.399123 2.126386 2.685854 1.364246 2.050437 1.430987 1.284440 1.601841 1.151008 1.050702 1.259247 1.159444 1.623143 1.457466 1.529419 1.211019 1.216391 1.272856 1.199637 1.397787 1.325219 1.252099 1.392143 1.209028 1.271128 1.456735 1.187488 1.247797 1.193756 1.269559 1.375878 1.374810 1.274886 1.348124 1.721065 1.438328 1.293585 1.322048 1.596478 1.588567 1.133609 1.364312 1.397209 1.220069 1.431978 1.307616 1.411858 1.538863 1.255224 1.638492 1.514436 1.560757 1.539251 1.364678 1.445895 1.599545 1.595809 1.737053 1.649856 1.591920 1.856421 1.628126 1.630482 1.810473 1.477831 1.701402 1.765446 1.683438 2.004319 2.039894 1.907709 1.939142 1.905842 2.151890 2.144364 1.819770 2.083872 2.224204 1.795065 2.161367 2.195367 2.041037 1.882986 1.858608 1.978997 2.007540 1.967673 2.082912 2.058599 2.138482 2.509334 2.413935 2.043759 2.165530 2.015578 2.148578 1.966234 1.776494 1.964397 1.992274 2.143160 1.997315 3.165434 2.540755 2.255663 2.211802 2.323767 2.414360 2.451592 2.644687 2.843132 2.797263 2.560856 2.046219 2.946752 2.681080 2.995145 2.406436 2.387929 2.805091 2.717537 2.377455 2.562817 2.431792 2.478198 2.613339 2.617692 2.853636 2.734766 2.784388 2.840453 2.774364 2.803487 2.866737 2.859814 2.877382 2.921806 2.917488 2.830341 2.881126 3.018203 2.925912 2.919501 2.939490 2.904541 2.880371 2.975290 2.979442 2.922489 2.962456 2.621304 2.990560 2.627417 2.669468 2.567763 3.177616 2.672418 2.662313 2.723157 2.749754 2.871481 3.222013 2.780133 2.965237 3.019171 2.899197 2.855526 2.851156 2.809237 2.808522 2.802813 2.942755 3.028129 2.761998 2.998592 2.984716 2.940376 3.509483 3.494370 3.269695 5.193986 5.411817 16.518582 16.516528 16.533391 16.561923 16.574904 16.516802 34.843440 34.896201 57.407572 57.408495 57.405551 57.406724 57.407482 57.408485 57.409535 57.408090 57.406021 57.403257 57.399159 57.381236 57.384057 57.385383 57.391193 57.393644 57.392031 57.396802 57.384210 57.381829 80.073049 80.071634 105.842094 105.841824 561.894943 561.990517 1.947242566530D+03 PT38696.500S 2017-11-19T19:06:49.000+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 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N C 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 H H H H H H 0.032613 0.004116 -0.259357 -0.195189 -0.087243 -0.359732 -0.311669 -0.391758 -0.320485 -0.388043 -0.700701 -0.706528 0.130368 0.210798 0.311141 -0.359157 -0.467206 -0.316005 0.497263 -0.149191 -0.224418 -0.294979 -0.471224 -0.225804 -0.220480 -0.256267 0.202986 0.182725 0.217359 0.220003 0.193415 0.202382 0.221990 0.264072 0.296387 0.252309 0.219355 0.216570 0.237331 0.217817 0.213532 0.278521 0.233637 0.199528 0.277111 0.228788 0.241690 0.233788 0.232342 0.235500 0.00000 -13.98820 -10.01978 -9.99348 -9.98427 -9.98328 -9.96349 -9.94945 -9.94300 -9.94165 -9.93982 -9.92481 -9.92375 -9.91818 -9.91545 -9.90797 -9.90661 -9.90630 -9.90342 -9.89758 -9.88702 -9.88266 -9.19478 -9.19007 -7.02068 -7.01625 -7.00670 -7.00643 -7.00216 -7.00126 -0.97476 -0.95985 -0.86051 -0.83627 -0.83354 -0.79892 -0.77772 -0.76720 -0.71416 -0.71078 -0.69023 -0.68544 -0.67410 -0.67148 -0.64812 -0.62598 -0.60129 -0.57508 -0.57289 -0.55514 -0.54668 -0.54287 -0.52841 -0.50241 -0.49984 -0.47779 -0.47069 -0.46091 -0.44610 -0.43944 -0.43282 -0.42279 -0.42021 -0.41317 -0.40969 -0.40342 -0.39264 -0.38494 -0.38183 -0.37818 -0.37173 -0.37057 -0.36914 -0.36809 -0.36308 -0.35390 -0.34976 -0.33857 -0.33465 -0.33308 -0.32780 -0.32146 -0.31369 -0.31198 -0.30738 -0.29895 -0.29687 -0.29642 -0.29145 -0.28553 -0.28097 -0.27261 -0.25647 -0.24374 -0.23413 -0.22547 -0.22234 -0.21747 -0.21145 -0.16086 -0.08463 -0.06225 -0.04583 -0.04155 -0.03609 -0.02745 -0.00010 0.04151 0.04955 0.06687 0.07333 0.07460 0.08209 0.09154 0.09960 0.10011 0.10374 0.10986 0.11380 0.11936 0.12303 0.13083 0.13325 0.13494 0.13860 0.14211 0.14842 0.14921 0.15354 0.15536 0.16174 0.16581 0.16685 0.16994 0.17646 0.17969 0.18261 0.18568 0.19052 0.19867 0.20564 0.20931 0.21333 0.21924 0.22405 0.22793 0.23349 0.23634 0.24326 0.25133 0.25233 0.25908 0.26509 0.26781 0.27141 0.28210 0.28600 0.28724 0.28950 0.29710 0.30255 0.31134 0.31523 0.32054 0.32556 0.32724 0.33258 0.33762 0.34412 0.34462 0.34980 0.35133 0.35815 0.36066 0.36451 0.36814 0.36985 0.37455 0.37916 0.38445 0.39046 0.39573 0.40190 0.40674 0.41233 0.41415 0.41887 0.42182 0.42746 0.43025 0.43701 0.44093 0.44607 0.44932 0.46123 0.46724 0.46969 0.47760 0.48431 0.48521 0.49903 0.50191 0.51207 0.51365 0.51808 0.53749 0.54720 0.55879 0.58668 0.59445 0.60208 0.60862 0.62024 0.63006 0.63226 0.64137 0.65679 0.66427 0.67562 0.68291 0.69530 0.70725 0.70866 0.72027 0.73159 0.75657 0.76853 0.78658 0.79240 0.80119 0.81795 0.82863 0.84970 0.86031 0.87703 0.88268 0.88968 0.89603 0.90162 0.91239 0.91383 0.92224 0.93240 0.94479 0.95506 0.96314 0.96909 0.97578 0.97981 0.99012 1.00494 1.01667 1.03606 1.04400 1.06026 1.07478 1.07962 1.08675 1.09448 1.10020 1.11499 1.12349 1.12961 1.13984 1.14749 1.15550 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22401 0.97482 1.00992 1.09313 0.92357 1.79750 1.78845 1.80131 0.22759 0.22832 0.22782 0.85841 0.74253 0.90075 0.83664 0.68070 0.94872 0.74384 1.22402 0.97469 1.01017 1.08960 0.92861 1.79814 1.78672 1.80258 0.22760 0.22853 0.22781 0.86539 0.71965 0.91598 0.86974 0.65705 0.97756 1.13234 0.85934 0.94422 0.91489 1.14692 1.08242 1.19583 0.29612 0.28063 0.39348 1.13251 0.85916 0.97017 0.87634 1.26258 1.07937 1.03677 0.40343 0.32916 0.30038 1.15933 0.83102 0.82414 0.73136 0.89000 0.99299 1.14379 0.04966 0.16067 0.30531 1.15919 0.83113 0.82595 0.71179 0.97559 1.06635 1.06159 0.14994 0.28161 0.29170 1.17434 0.81420 0.73348 0.62682 0.79441 0.91604 0.91833 0.01330 0.16946 0.18303 1.17435 0.81427 0.73346 0.62525 0.90764 0.82004 0.89414 0.18512 0.09451 0.14145 1.17435 0.81426 0.73358 0.61097 0.89018 0.87205 0.85974 0.08983 0.12584 0.14218 1.17435 0.81418 0.73682 0.62437 0.74271 0.92572 0.95678 0.03553 0.17040 0.21043 1.17425 0.81441 0.72584 0.67687 0.91771 0.89369 0.89379 0.23177 0.18431 0.16829 1.17424 0.81435 0.72555 0.68543 0.87753 0.90959 0.92109 0.14698 0.21937 0.22431 1.17449 0.81392 0.78464 0.29467 0.89625 0.80616 0.79717 0.09259 0.08839 0.11836 1.17431 0.81387 0.74962 0.44290 0.89869 0.90797 0.80803 -0.03310 -0.20431 0.22537 1.17439 0.81384 0.76574 0.31120 0.89912 0.81355 0.83129 -0.16640 0.05554 0.16056 1.17435 0.81399 0.74839 0.55030 0.90404 0.93111 0.79073 0.06317 0.16747 0.23115 1.17442 0.81397 0.74188 0.72976 0.78804 0.95059 0.84813 0.10627 0.14604 0.16309 1.17445 0.81385 0.73910 0.74373 0.89121 0.82084 0.83481 0.02007 0.01786 0.25786 1.17438 0.81401 0.75709 0.38014 0.81591 0.87283 0.90432 0.10249 -0.11018 -0.19847 1.17447 0.81398 0.74500 0.66480 0.90240 0.79689 0.84429 -0.03707 -0.03529 0.23770 1.17436 0.81402 0.75257 0.52385 0.95407 0.88330 0.78715 0.16591 -0.02492 0.19857 1.17440 0.81398 0.75506 0.57929 0.78598 0.91880 0.90353 0.16012 0.15633 0.11267 1.17441 0.81405 0.75300 0.55433 0.81410 0.88495 0.90885 0.22419 0.11166 0.21694 1.17442 0.81413 0.75571 0.52433 0.80630 0.88447 0.91289 0.20136 0.00237 0.15942 1.17442 0.81416 0.75567 0.51788 0.80495 0.89930 0.90021 0.16210 0.13719 0.05426 1.17443 0.81417 0.75675 0.52949 0.80697 0.90069 0.89080 0.20814 0.12835 0.02357 0.51437 0.22858 0.51291 0.30700 0.51780 0.26234 0.51607 0.25826 0.51305 0.30010 0.51874 0.28262 0.51509 0.26422 0.50835 0.23235 0.49465 0.18849 0.51126 0.26204 0.51181 0.27252 0.50871 0.27216 0.50833 0.26249 0.51231 0.26958 0.50961 0.27857 0.51034 0.20761 0.51534 0.25778 0.51591 0.25521 0.50643 0.20899 0.50723 0.18823 0.51630 0.25333 0.51581 0.25577 0.51612 0.25734 0.51598 0.25620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N C 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 H H H H H H -0.008027 -0.047682 -0.246208 -0.249848 -0.088258 -0.354831 -0.343408 -0.390256 -0.312958 -0.391284 -0.680943 -0.698453 0.133369 0.216659 0.341170 -0.374695 -0.462189 -0.313776 0.487470 -0.107157 -0.228889 -0.360137 -0.456471 -0.235407 -0.220126 -0.233362 0.257048 0.180091 0.219866 0.225673 0.186851 0.198638 0.220693 0.259299 0.316869 0.226696 0.215670 0.219129 0.229180 0.218113 0.211818 0.282047 0.226882 0.228876 0.284584 0.304539 0.230374 0.228415 0.226532 0.227815 0.00000 -1.42445370e+00 -7.61074544e-01 -1.49403593e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6206 -1.9345 -3.7975 5.5921 -170.1026 -160.5330 -169.2231 -2.2170 -1.7775 1.6039 -3.4830 6.0866 -2.6036 -2.2170 -1.7775 1.6039 -183.8836 111.1893 7.9312 -108.9904 31.8974 -4.6422 -50.9470 42.9568 -12.6454 -20.1277 -11816.2904 -6458.9436 -768.6448 430.2808 -253.1979 349.6039 84.8504 -289.9833 119.1985 -3275.1148 -2175.9734 -1200.7503 117.8148 -114.7467 135.1532 0 -1955.0375168 5.069E-9 1.106E-5 -2.5895503,4.5252329,-1.9356826,-1.6482698,-1.3215184,1.1924732 C01 [X(C20H24Cl2N2O2)] -1.4244537 -0.7610745 -1.4940359 @ 0.000021834 0.000025945 -0.000002062 0.000002073 0.000001349 0.000004358 -0.000009349 -0.000063247 -0.000017030 -0.000001707 0.000006732 0.000001368 0.000016892 0.000000270 0.000002916 0.000002329 -0.000012419 0.000013534 -0.000009015 -0.000001824 -0.000000870 -0.000006422 -0.000007243 0.000006685 -0.000002158 -0.000006248 -0.000005285 -0.000003278 0.000006051 0.000001243 -0.000007468 0.000004661 -0.000003813 -0.000000860 -0.000010221 0.000000983 0.000002432 0.000006318 -0.000004470 -0.000005362 -0.000022126 0.000014635 0.000000309 0.000085469 0.000001439 0.000004546 0.000007777 0.000005590 0.000009662 -0.000005068 -0.000006897 -0.000017347 -0.000037403 0.000004970 -0.000012118 0.000004807 0.000004825 0.000003520 -0.000005584 0.000004779 0.000007702 0.000009827 -0.000000933 0.000007795 -0.000005478 -0.000006970 -0.000003726 0.000005589 -0.000005290 -0.000006264 0.000005017 0.000001315 0.000003110 -0.000001110 -0.000007185 -0.000005301 -0.000000577 0.000003171 0.000003756 -0.000004053 -0.000001692 0.000003603 0.000000650 -0.000000215 0.000000075 -0.000001521 0.000001153 -0.000003155 -0.000001122 -0.000005586 0.000003656 -0.000002417 0.000005803 -0.000000777 0.000000343 0.000001752 0.000003475 -0.000000482 0.000002971 0.000004314 -0.000001657 -0.000001206 0.000001629 0.000002952 -0.000004653 0.000003416 -0.000005308 -0.000001144 -0.000000911 -0.000000370 -0.000001849 0.000000515 -0.000000158 -0.000003016 0.000003916 0.000000302 0.000001093 0.000000943 -0.000001102 -0.000000528 -0.000001133 -0.000003406 0.000001079 -0.000001296 0.000004147 0.000001240 0.000000532 0.000003518 0.000004555 0.000000415 0.000010493 0.000003790 -0.000000817 0.000004135 0.000001883 -0.000003493 0.000003002 -0.000000053 -0.000001953 -0.000002531 -0.000003973 -0.000002538 0.000001799 -0.000002140 -0.000003116 -0.000000253 -0.000004934 -0.000002884 0.000001772 -0.000005336 371.1321999999997 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000211487 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1321999999997 0 1 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19869.inp" -scrdir="/scratch/" chk=000211487-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 000211487 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 35 35 16 16 14 14 12 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 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000062 0.076210 0.024316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.640614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.9205087354 324 744 324 104 104 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.545699 0.000000 2.969799 6.041508 0.000000 5.723421 6.260279 3.096387 0.000000 9.473430 9.331999 6.683064 4.517245 0.000000 6.399931 5.557090 4.146608 2.325811 3.807943 0.000000 8.021786 8.060125 5.289156 3.344491 1.477225 2.519580 0.000000 9.980656 10.469318 7.065565 5.040986 1.484867 4.919265 2.493293 0.000000 10.343864 9.793200 7.701862 5.724741 1.483643 4.502672 2.469768 2.515283 0.000000 7.728649 6.885663 5.216203 2.842844 2.494422 1.476014 1.554028 3.713687 3.257298 0.000000 10.029913 11.121246 7.172368 5.765889 2.579232 5.651606 3.193008 1.553303 3.176369 4.684832 0.000000 11.809523 11.006167 9.120909 6.909308 2.528955 5.804063 3.832860 3.080223 1.539990 4.437041 3.859347 0.000000 5.362378 5.295409 3.015732 1.270335 4.605179 1.384288 3.259875 5.426424 5.561774 2.497447 6.087221 6.856944 0.000000 4.114344 4.117627 2.495362 2.448690 6.005115 2.443403 4.593493 6.848402 6.835031 3.837946 7.360744 8.192034 1.514604 0.000000 2.793934 4.653077 1.392014 3.099081 6.845385 3.643862 5.397768 7.489258 7.743018 4.958741 7.777006 9.160859 2.571746 1.429270 0.000000 4.616018 2.792140 3.768704 3.540587 6.772331 2.972173 5.434651 7.795301 7.430100 4.383271 8.424083 8.718738 2.514497 1.418499 2.466588 0.000000 4.084781 6.947363 1.499795 3.282682 5.811773 3.957012 4.461174 6.101734 6.753973 4.789292 5.975541 8.208580 3.182757 3.151757 2.484292 4.494141 0.000000 1.810422 4.091472 2.406421 4.431061 8.206606 4.820605 6.747839 8.896469 9.029577 6.220116 9.152054 10.459698 3.848695 2.443072 1.421551 2.805762 3.595532 0.000000 5.000370 8.305972 2.443587 3.726280 5.906209 4.894307 4.776282 5.820527 6.999698 5.395170 5.539831 8.347738 4.088165 4.375381 3.717323 5.780044 1.509826 4.808087 0.000000 4.075028 1.821115 4.220825 4.739777 8.136697 4.341192 6.767665 9.139239 8.757871 5.774001 9.685467 10.071791 3.808825 2.442475 2.831964 1.404649 5.160872 2.411986 6.499339 0.000000 2.770789 2.788482 3.717554 5.125487 8.797775 5.129576 7.361626 9.655109 9.504972 6.588044 10.037619 10.893293 4.357274 2.848718 2.480130 2.454971 4.825188 1.407302 6.117736 1.406449 0.000000 5.738936 8.652251 3.013336 3.245803 5.601566 4.924956 4.639823 5.346548 6.888369 5.196519 5.305043 8.092608 4.025294 4.618732 4.190331 6.023981 2.539180 5.386964 1.419464 6.876306 6.632322 0.000000 5.593680 9.429991 3.550742 5.126996 6.731954 6.126199 5.727227 6.471986 7.717400 6.558606 5.863572 9.044789 5.435800 5.641226 4.850506 7.012806 2.537206 5.755595 1.415867 7.627029 7.107396 2.450474 0.000000 6.857711 10.023958 4.330953 4.423500 6.186729 6.167834 5.493306 5.595520 7.509739 6.224459 5.411332 8.565745 5.335002 6.008557 5.559772 7.403484 3.833562 6.693697 2.450106 8.252425 7.967715 1.411275 2.822017 0.000000 6.746102 10.706947 4.727990 5.944589 7.221361 7.163750 6.435092 6.673311 8.271471 7.397838 5.953444 9.464254 6.467694 6.829805 6.078910 8.231786 3.838277 7.001005 2.455868 8.892556 8.373769 2.832846 1.414059 2.448025 0.000000 7.307843 10.975148 5.044233 5.655762 6.973805 7.182908 6.333225 6.264626 8.176113 7.253046 5.735490 9.239212 6.426821 6.986210 6.376971 8.402666 4.344796 7.408037 2.835239 9.169192 8.754165 2.453569 2.447280 1.416198 1.413321 0.000000 7.513673 8.195254 4.637134 2.786228 2.119226 2.791655 1.104942 2.511450 3.374630 2.164115 3.061398 4.637125 3.039886 4.389083 4.980014 5.448959 3.795234 6.385225 3.865876 6.740923 7.167306 3.582869 4.853806 4.394772 5.478049 5.281501 0.000000 7.802784 7.977584 5.227152 3.898341 2.167862 2.705765 1.117769 3.129281 2.608374 2.191103 3.363294 4.132751 3.539800 4.622464 5.320305 5.442477 4.225724 6.595209 4.705889 6.683385 7.211320 4.897340 5.505644 5.822182 6.339649 6.480778 1.787127 0.000000 11.041162 11.296011 8.119616 5.922008 2.110413 5.766847 3.411736 1.105630 2.748588 4.437298 2.185470 2.707151 6.338804 7.798454 8.509146 8.672858 7.195605 9.916849 6.880926 10.043246 10.628736 6.321720 7.508616 6.453083 7.613038 7.112492 3.548795 4.070712 0.000000 9.523688 10.239412 6.564929 4.427577 2.097550 4.798187 2.665311 1.106309 3.426826 3.701331 2.183514 4.015279 5.044311 6.489748 7.064141 7.511919 5.736247 8.485418 5.318233 8.843425 9.298945 4.619482 6.065426 4.789360 6.190625 5.603175 2.282622 3.497016 1.768490 0.000000 10.372819 10.174497 7.786872 6.205601 2.167606 4.959248 2.863535 2.850321 1.119795 3.919659 2.921444 2.183862 5.982048 7.147481 7.917310 7.812616 6.680088 9.176312 6.900796 9.077439 9.720707 6.967498 7.439559 7.556866 7.988701 8.044485 3.665919 2.599265 3.195958 3.854350 0.000000 10.055888 9.008009 7.580096 5.609480 2.097940 4.008695 2.572182 3.431987 1.107495 2.878484 4.148108 2.161374 5.233114 6.401010 7.426535 6.812996 6.747383 8.633973 7.221933 8.113906 8.963021 7.197921 8.037321 7.987994 8.747463 8.725844 3.644567 2.585595 3.737260 4.191280 1.779483 0.000000 8.495131 7.017291 6.149034 3.869756 2.711143 2.105003 2.197792 4.130218 2.980931 1.104430 5.141909 4.022591 3.360988 4.523864 5.747038 4.789252 5.717219 6.908704 6.412065 6.144722 7.105075 6.283211 7.526179 7.299763 8.391135 8.291583 3.085900 2.602323 4.679419 4.339133 3.733829 2.287542 0.000000 8.022264 7.157026 5.452443 2.609110 2.764496 2.107369 2.170570 3.747532 3.769385 1.102611 4.946343 4.696070 2.675242 4.117224 5.239890 4.663844 5.202974 6.516095 5.634320 6.064906 6.888714 5.161259 6.873916 6.083622 7.589064 7.244534 2.440005 3.087806 4.346520 3.487250 4.584992 3.543621 1.788604 0.000000 6.367262 5.073537 4.460083 3.224016 4.373624 1.021680 3.116780 5.595428 4.782885 2.169090 6.212289 6.117809 2.078258 2.559555 3.760920 2.749959 4.264303 4.746041 5.400877 4.006827 4.876794 5.649992 6.544491 6.943206 7.689111 7.863576 3.557043 2.976489 6.433866 5.616862 5.129096 4.116786 2.376309 2.972482 0.000000 9.064623 10.493555 6.261863 5.239531 2.872368 5.189431 2.940125 2.209342 3.576363 4.478790 1.105646 4.581837 5.503707 6.655106 6.934772 7.790444 4.987801 8.279361 4.558674 8.983167 9.227137 4.504952 4.830406 4.725875 5.031541 4.982138 2.619556 2.901728 3.112324 2.552211 3.213536 4.365826 5.070262 4.858542 5.712335 0.000000 10.673501 11.553810 7.901746 6.575957 2.896415 6.121188 3.652330 2.215934 2.940993 5.126340 1.105673 3.490484 6.735953 7.963214 8.428463 8.941922 6.638245 9.767824 6.333334 10.193635 10.593172 6.258715 6.569181 6.422037 6.718164 6.647020 3.796695 3.594417 2.557999 3.115503 2.388868 3.944058 5.384774 5.529271 6.542169 1.791394 0.000000 10.588155 12.002666 7.708991 6.371873 3.509834 6.559922 4.155327 2.194202 4.167521 5.603766 1.105857 4.614282 6.852600 8.129314 8.445392 9.262279 6.526633 9.825218 5.851634 10.509894 10.789564 5.484188 6.033093 5.300440 5.859462 5.493443 3.840994 4.406647 2.514722 2.504947 3.944308 5.183801 6.123508 5.727931 7.187675 1.784985 1.785811 0.000000 11.950501 10.847067 9.258095 6.769716 2.749535 5.763229 4.037689 3.359025 2.183676 4.327632 4.470296 1.104383 6.784280 8.164455 9.224769 8.612454 8.493552 10.521324 8.646479 9.989358 10.888130 8.251669 9.469180 8.734778 9.887055 9.543382 4.811507 4.564407 2.869787 4.076807 3.104665 2.537314 3.864566 4.363550 6.153720 5.197638 4.317295 5.156429 0.000000 12.293351 11.879456 9.511902 7.364022 2.883265 6.521458 4.301680 2.871608 2.207128 5.144244 3.446659 1.104641 7.453971 8.831880 9.699425 9.482212 8.519288 11.041548 8.471036 10.843494 11.582751 8.155608 9.053458 8.453053 9.315379 9.029137 4.917718 4.623379 2.236194 3.847659 2.539357 3.098371 4.904139 5.323705 6.917363 4.353873 3.013981 3.997164 1.789545 0.000000 12.443216 11.371331 9.859769 7.756778 3.470545 6.407408 4.620898 4.114146 2.183107 5.128623 4.699145 1.105544 7.568611 8.818349 9.820760 9.237636 8.924097 11.064835 9.164141 10.550701 11.419626 9.017698 9.821209 9.542181 10.298581 10.167226 5.519591 4.731109 3.762270 5.088826 2.526491 2.460460 4.537705 5.503829 6.567898 5.372741 4.133844 5.471282 1.794991 1.781364 0.000000 5.709434 2.917228 4.668567 3.743603 6.483404 2.759633 5.273773 7.625165 7.042848 4.005304 8.403999 8.226175 2.706030 2.182398 3.458406 1.094139 5.240941 3.899136 6.468269 2.170498 3.440587 6.591172 7.741775 7.938433 8.919314 9.006810 5.462188 5.367746 8.411151 7.403015 7.533677 6.332388 4.211306 4.243631 2.486056 7.891510 8.870221 9.286430 8.032106 9.062435 8.696020 0.000000 3.908576 7.092887 2.111955 4.295827 6.453238 4.587434 5.104011 6.784673 7.226228 5.491011 6.481019 8.726565 3.985930 3.699632 2.890624 4.886264 1.106793 3.680876 2.173851 5.359982 4.883337 3.463778 2.635063 4.623486 4.046811 4.859349 4.569974 4.644749 7.889926 6.546878 7.008749 7.178022 6.312870 6.048979 4.676402 5.431975 7.015580 7.058696 9.111174 9.047376 9.351361 5.693299 0.000000 4.797627 6.682095 2.137032 2.732243 4.833096 2.966930 3.431633 5.289823 5.724452 3.738921 5.294406 7.193567 2.447151 2.765418 2.638151 4.072275 1.106531 3.919767 2.172272 4.974510 4.943097 2.863832 3.264639 4.188097 4.474881 4.845836 2.899521 3.178925 6.378015 5.021576 5.701716 5.663421 4.635775 4.254886 3.295461 4.372918 5.905552 5.978728 7.468313 7.571984 7.886121 4.638999 1.800935 0.000000 2.897290 2.933120 4.582589 6.191207 9.878281 6.200157 8.438353 10.737300 10.555884 7.663481 11.086621 11.949674 5.449064 3.941231 3.466102 3.448325 5.716332 2.176892 6.977823 2.184714 1.092542 7.544331 7.869230 8.843382 9.129225 9.566470 8.245202 8.251169 11.716641 10.381115 10.746660 9.989815 8.145205 7.966925 5.893614 10.251809 11.629519 11.832072 11.950346 12.650881 12.448962 4.346152 5.658949 5.929827 0.000000 5.671255 7.971204 2.853390 2.284698 5.264599 4.246702 4.261543 5.179871 6.611071 4.536413 5.452325 7.783953 3.245162 3.965781 3.771522 5.316813 2.731721 5.040058 2.173467 6.252225 6.161565 1.095654 3.437455 2.188456 3.928381 3.452637 3.244149 4.691542 6.120000 4.380269 6.855269 6.825502 5.640036 4.357638 5.061396 4.767050 6.424373 5.733246 7.812921 7.945045 8.726690 5.800437 3.806994 2.803850 7.123345 0.000000 5.418431 9.417539 3.805332 5.763851 7.247514 6.458009 6.184698 7.104101 8.080683 7.006294 6.390478 9.467729 5.856829 5.870028 4.992180 7.161352 2.743985 5.728617 2.179705 7.653178 7.049856 3.444676 1.097227 3.919156 2.178657 3.440534 5.441745 5.775145 8.161211 6.827401 7.692907 8.331257 7.898557 7.458817 6.717109 5.307378 6.957219 6.640801 9.970224 9.518998 10.155539 7.940750 2.373580 3.509307 7.732778 4.341533 0.000000 7.574082 10.450969 5.041188 4.610635 6.318230 6.524275 5.789185 5.620035 7.718119 6.436724 5.629299 8.632421 5.687157 6.484434 6.168099 7.828063 4.711082 7.320400 3.442049 8.730363 8.530215 2.173782 3.917876 1.095885 3.440725 2.180323 4.691461 6.296881 6.349518 4.682398 7.886425 8.239989 7.506160 6.113478 7.390784 5.130086 6.701015 5.409061 8.690372 8.473610 9.663980 8.276963 5.592123 4.951686 9.421042 2.520190 5.014976 0.000000 7.390320 11.587862 5.636131 7.016908 8.033517 8.130188 7.310183 7.420511 8.993983 8.353518 6.529174 10.162103 7.486329 7.792391 6.980553 9.176835 4.714686 7.810559 3.447146 9.779416 9.191231 3.928566 2.179073 3.442608 1.095732 2.180093 6.401862 7.127052 8.324254 7.017745 8.607656 9.509607 9.311878 8.596417 8.599526 5.622245 7.197937 6.352015 10.658752 9.950026 10.955265 9.889774 4.728289 5.375714 9.889503 5.024071 2.507111 4.348109 0.000000 8.287077 12.026699 6.105139 6.579363 7.633879 8.160327 7.149692 6.756287 8.836539 8.124460 6.170983 9.785786 7.423980 8.035895 7.439318 9.448983 5.440824 8.452930 3.931279 10.224517 9.802312 3.445776 3.441227 2.182976 2.179606 1.096043 6.100671 7.348587 7.494640 6.076143 8.698278 9.473364 9.151677 8.050566 8.875695 5.541983 7.077825 5.739275 10.085444 9.467886 10.733661 10.030447 5.935216 5.920120 10.600131 4.359468 4.346492 2.512687 2.512364 0.000000 C20H24Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:11,12,8,9,26,24,25,22,23,10,7,16,21,17,19,20,14,18,15,13,2,1,6,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1NNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s3;s1s15;s17;s2s16;s18s20;s19;s19;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s17;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1863275 0.1035651 0.0703858 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= 22578 NPrTT= 112244 LenC2= 18271 LenP2D= 54400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.63D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.56754619092 -1954.06248175241 0.505064438503 -1954.58984403657 -0.527362284152 -1954.93660501176 -0.346760975197 -1954.99351160800 -0.056906596241 -1955.03297320239 -0.039461594386 -1955.03648319629 -0.003509993902 -1955.03734368097 -0.000860484673 -1955.03743041914 -0.000086738172 -1955.03743589981 -0.000005480672 -1955.03757166911 -0.000135769303 -1955.03758118984 -0.000009520722 -1955.03757604814 0.000005141693 -1955.03758197346 -0.000005925313 -1955.03758224134 -0.000000267880 -1955.03758224324 -0.000000001904 -1955.03758224344 -0.000000000205 -1955.03758224345 -0.000000000004 -1955.03758224345 0.000000000002 -1955.03758224 19 1.947242648510e+03 -9.705385757984e+03 3.248185018495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.12D+02 8.66D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.47D+02 2.10D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 8.60D-01 1.27D-01. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 9.00D-04 2.44D-03. 98 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.93D-07 3.17D-05. 9 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.58D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.32D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.637 -37.483 304.854 -19.534 -8.658 176.129 470.757 -70.394 545.664 -59.764 -11.924 349.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10126S 2017-11-19T19:49:14.000+01:00 -100.71580 -100.71124 -18.79360 -18.74783 -14.04440 -13.98823 -10.01977 -9.99348 -9.98427 -9.98328 -9.96349 -9.94945 -9.94300 -9.94165 -9.93982 -9.92483 -9.92376 -9.91818 -9.91544 -9.90797 -9.90660 -9.90630 -9.90341 -9.89758 -9.88702 -9.88265 -9.19477 -9.19006 -7.02067 -7.01623 -7.00668 -7.00642 -7.00215 -7.00125 -0.97476 -0.95985 -0.86051 -0.83628 -0.83354 -0.79891 -0.77773 -0.76720 -0.71416 -0.71078 -0.69023 -0.68544 -0.67410 -0.67148 -0.64812 -0.62598 -0.60129 -0.57508 -0.57289 -0.55514 -0.54668 -0.54287 -0.52840 -0.50241 -0.49985 -0.47779 -0.47069 -0.46091 -0.44610 -0.43945 -0.43282 -0.42279 -0.42021 -0.41317 -0.40970 -0.40342 -0.39264 -0.38494 -0.38182 -0.37818 -0.37173 -0.37057 -0.36913 -0.36809 -0.36308 -0.35390 -0.34975 -0.33857 -0.33465 -0.33308 -0.32780 -0.32146 -0.31369 -0.31198 -0.30738 -0.29894 -0.29687 -0.29642 -0.29145 -0.28554 -0.28098 -0.27260 -0.25646 -0.24373 -0.23413 -0.22547 -0.22234 -0.21746 -0.21144 -0.16088 -0.08463 -0.06225 -0.04582 -0.04154 -0.03609 -0.02745 -0.00009 0.04150 0.04955 0.06687 0.07333 0.07460 0.08208 0.09154 0.09959 0.10010 0.10374 0.10986 0.11379 0.11937 0.12303 0.13083 0.13325 0.13494 0.13860 0.14211 0.14842 0.14921 0.15354 0.15536 0.16174 0.16580 0.16685 0.16994 0.17646 0.17969 0.18261 0.18567 0.19052 0.19867 0.20565 0.20931 0.21333 0.21924 0.22404 0.22793 0.23348 0.23634 0.24325 0.25133 0.25234 0.25911 0.26510 0.26781 0.27141 0.28210 0.28600 0.28724 0.28951 0.29711 0.30255 0.31134 0.31523 0.32053 0.32556 0.32724 0.33257 0.33762 0.34413 0.34461 0.34979 0.35131 0.35816 0.36066 0.36452 0.36816 0.36986 0.37455 0.37919 0.38446 0.39047 0.39573 0.40189 0.40675 0.41232 0.41416 0.41886 0.42183 0.42748 0.43024 0.43704 0.44092 0.44605 0.44933 0.46122 0.46724 0.46969 0.47763 0.48431 0.48520 0.49903 0.50192 0.51206 0.51364 0.51805 0.53748 0.54720 0.55879 0.58670 0.59445 0.60208 0.60864 0.62024 0.63006 0.63230 0.64137 0.65676 0.66426 0.67561 0.68291 0.69531 0.70725 0.70866 0.72027 0.73154 0.75652 0.76853 0.78656 0.79238 0.80118 0.81793 0.82862 0.84969 0.86032 0.87703 0.88270 0.88970 0.89602 0.90162 0.91240 0.91383 0.92224 0.93240 0.94478 0.95506 0.96313 0.96910 0.97578 0.97981 0.99011 1.00497 1.01668 1.03605 1.04400 1.06025 1.07480 1.07962 1.08675 1.09448 1.10022 1.11499 1.12348 1.12960 1.13982 1.14747 1.15552 1.16340 1.17657 1.18090 1.19017 1.21004 1.21755 1.25389 1.26769 1.28849 1.30322 1.33378 1.36017 1.37240 1.38623 1.41060 1.48509 1.51670 1.56652 1.76373 1.78958 5.86196 5.87512 5.89174 5.89774 5.90533 5.91239 8.77873 8.85179 22.26643 22.31521 22.48465 22.49102 22.52621 22.53040 22.54430 22.55620 22.55787 22.58965 22.61314 22.62405 22.64107 22.64315 22.64945 22.65789 22.66540 22.69273 22.76013 22.78232 31.47539 31.53447 41.56214 41.58186 217.67536 217.76328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N C 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 H H H H H H -0.008098 -0.047613 -0.246251 -0.249842 -0.088231 -0.354847 -0.343606 -0.390359 -0.313115 -0.391408 -0.680721 -0.698404 0.133519 0.216661 0.341223 -0.374702 -0.462261 -0.313771 0.487618 -0.107257 -0.228762 -0.360250 -0.456520 -0.235345 -0.220095 -0.233399 0.257093 0.180160 0.219889 0.225702 0.186894 0.198690 0.220735 0.259330 0.316862 0.226665 0.215627 0.219079 0.229180 0.218119 0.211815 0.282015 0.226898 0.228895 0.284545 0.304545 0.230340 0.228394 0.226522 0.227843 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.008098 -0.047613 -0.246251 -0.249842 -0.088231 -0.037985 0.093648 0.055232 0.072469 0.088656 -0.019350 -0.039290 0.133519 0.216661 0.341223 -0.092687 -0.006468 -0.313771 0.487618 -0.107257 0.055783 -0.055705 -0.226180 -0.006951 0.006428 -0.005556 0.00000 -1.38978302e+00 -8.82579575e-01 -1.45945166e+00 3.11636863e+02 -3.74825657e+01 3.04853781e+02 -1.95339281e+01 -8.65823935e+00 1.76129122e+02 -0.0013 -0.0007 0.0003 3.7509 4.3811 5.5559 13.2262 24.1536 27.9950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1302 24.0964 27.6835 32.0628 34.6727 41.3939 62.8257 64.5178 68.3759 89.1650 97.7686 102.4255 109.3714 136.5073 158.6002 168.1800 174.4628 185.8322 201.1238 219.4033 233.9362 254.5730 275.4893 279.9354 292.9223 301.8830 312.3036 346.2844 371.9100 394.3550 401.9309 405.4693 407.0270 413.0659 472.7098 487.9372 507.1693 525.6136 552.6863 565.8504 574.8512 592.2090 617.2971 674.9247 699.6710 706.0551 721.5729 745.6698 753.4534 765.9324 771.2955 780.6598 801.6686 808.7116 824.7729 860.4729 861.5066 866.7093 890.3806 899.4644 906.7454 926.4669 975.6442 977.3224 984.7620 990.3548 996.8463 1006.0635 1028.0913 1029.6499 1055.2318 1068.8828 1076.6663 1086.9395 1089.3303 1092.8306 1117.8889 1134.1557 1172.5818 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