Gaussian 09 GINC-KIMIK2024 CBGUSER 000260108 EM64L-G09RevD.01 20-Feb-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 333.10409999999973 0 1 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000260108.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 000260108 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 21 21 21 23 23 23 12 18 20 21 20 22 7 8 9 10 11 12 13 20 22 14 24 15 25 16 17 26 18 27 18 28 19 29 19 30 31 23 32 33 34 35 36 1.7218 1.7244 1.3638 1.4694 1.2086 1.1561 1.4794 1.4848 1.3523 1.4062 1.405 1.4021 1.4036 1.4983 1.4288 1.3956 1.0924 1.3965 1.0962 1.3964 1.3972 1.0911 1.3977 1.0903 1.3966 1.0908 1.3979 1.0908 1.3997 1.0903 1.0907 1.5122 1.104 1.1062 1.0968 1.099 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 8 6 6 10 6 6 12 6 6 20 7 7 14 7 7 15 1 1 8 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 2 2 14 16 16 17 3 3 4 3 3 3 23 23 32 21 21 21 34 34 35 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 21 8 9 9 10 11 11 12 13 13 20 22 22 14 24 24 15 25 25 8 16 16 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 4 9 9 23 32 33 32 33 33 34 35 36 35 36 36 117.9493 115.1304 123.8576 121.0058 119.4174 120.5378 120.0347 121.5072 119.757 118.7355 123.0538 122.7047 114.2403 120.203 120.0426 119.7527 120.1644 120.1856 119.6429 119.3223 119.0211 121.6559 120.0907 119.7249 120.184 118.7365 120.6349 120.6286 118.785 120.4687 120.7451 118.9108 120.3547 120.7336 120.3508 119.7494 119.8996 118.9188 119.0069 122.0743 120.2546 119.7309 120.0145 123.7131 109.0366 127.2503 109.7162 108.4776 100.2187 113.0237 113.4717 111.078 111.492 111.5898 111.4756 107.5818 107.3969 107.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 5 5 22 22 9 9 1 1 -1 -2 180.3503 estimate D2E/DX2|estimate D2E/DX2 179.9232 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 21 21 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 22 22 7 7 24 24 7 7 25 25 1 1 8 8 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 32 32 32 33 33 33 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 4 9 23 32 33 10 11 10 11 12 13 12 13 20 22 20 22 14 24 14 24 15 25 15 25 1 16 1 16 17 26 17 26 3 4 3 4 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 2 15 2 15 2 14 2 14 17 31 17 31 16 31 16 31 34 35 36 34 35 36 34 35 36 -2.8925 177.0929 -76.5726 47.3315 163.7891 55.241 -123.6027 -125.6568 55.4995 -102.0825 77.7166 78.7874 -101.4136 -0.2582 -179.8328 178.7935 -0.7812 -179.0647 1.4116 -0.2151 -179.7387 178.6246 -2.3529 -0.212 178.8105 0.5211 -179.782 -179.28 0.417 179.7431 -0.0342 -0.4523 179.7704 113.1073 -66.9079 -67.2853 112.6995 0.5013 -179.5644 -179.9737 -0.0394 0.3368 179.9383 -178.691 0.9104 179.6015 -0.7402 -0.0963 179.562 0.1755 -179.6679 179.9518 0.1084 179.6666 -0.378 -0.2677 179.6877 179.914 -0.0414 0.3136 -179.6418 -0.1913 179.7038 -179.8483 0.0468 0.1522 -179.7426 179.9954 0.1006 -170.0077 -49.6797 69.9782 68.7871 -170.8849 -51.227 -58.8419 61.4861 -178.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 12733 LenP2D= 39730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.45D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00512 0.00710 0.00878 0.00967 0.01697 0.01703 0.01759 0.02008 0.02057 0.02064 0.02081 0.02086 0.02099 0.02107 0.02111 0.02119 0.02121 0.02125 0.02126 0.02131 0.02133 0.02136 0.02209 0.02281 0.02931 0.03781 0.05155 0.05594 0.05619 0.05853 0.06376 0.07591 0.09652 0.11620 0.13762 0.15792 0.15803 0.15944 0.15989 0.15999 0.16000 0.16005 0.16006 0.16013 0.16039 0.16060 0.17401 0.21035 0.21996 0.22000 0.22310 0.22803 0.23209 0.23893 0.24099 0.24662 0.24819 0.25004 0.25023 0.25234 0.25333 0.26134 0.26720 0.29360 0.31117 0.32857 0.33021 0.33216 0.33293 0.33411 0.33656 0.33806 0.34049 0.34245 0.34568 0.34679 0.34685 0.34700 0.34720 0.34762 0.34766 0.34906 0.35844 0.41039 0.41299 0.41654 0.41773 0.42549 0.44456 0.45179 0.45290 0.45733 0.45991 0.46100 0.46360 0.48712 0.50094 0.51591 0.63373 0.93993 1.22670 RFO step: Lambda=-8.62309355D-08. 1 2 0.00128622 0.00000095 0.00000059 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44690 3.43717 2.63395 2.82768 2.37028 2.26116 2.80418 2.83444 2.63231 2.69044 2.68904 2.68197 2.69003 2.83939 2.72173 2.66292 2.06883 2.65809 2.06635 2.66067 2.66240 2.06974 2.66167 2.06622 2.66497 2.06611 2.66857 2.06657 2.67172 2.06836 2.06912 2.89338 2.08653 2.08088 2.08957 2.08519 2.08415 2.03703 2.01747 2.18568 2.07869 2.08386 2.12974 2.06768 2.16474 2.07312 2.04527 2.17242 2.08657 2.02194 2.11478 2.08882 2.07935 2.11235 2.09249 2.07820 2.10676 2.04431 2.13121 2.12071 2.06522 2.09708 2.07044 2.10848 2.10425 2.07470 2.10704 2.10144 2.08393 2.08968 2.10957 2.09099 2.09244 2.09975 2.07994 2.07729 2.12589 2.09356 2.08596 2.10363 2.15369 1.91107 2.21733 1.93184 1.89372 1.80151 1.94660 1.95744 1.92670 1.91161 1.93438 1.93635 1.88840 1.88696 1.90489 3.16797 3.16223 0.00077 -3.09355 -1.50222 0.63907 2.68340 0.69283 -2.38149 -2.50525 0.70361 -2.09710 1.03257 1.09730 -2.05622 0.29687 -2.91988 -2.90303 0.16341 -3.11044 0.05446 -0.03372 3.13118 3.08803 -0.03504 0.01310 -3.10997 0.06520 -3.12371 -3.06465 0.02962 3.11244 -0.00918 -0.04026 3.12131 -3.06442 0.12662 0.14982 -2.94233 0.02891 -3.11821 -3.13586 0.00019 0.01149 -3.13034 3.13471 -0.00712 3.09550 -0.04288 -0.00037 -3.13875 0.02173 -3.11953 -3.14020 0.00172 3.12687 -0.00330 -0.00920 -3.13937 3.13632 -0.01668 -0.00504 3.12515 -0.01952 3.13087 3.11882 -0.01398 0.00905 -3.14143 -3.13288 -0.00017 -3.04270 -0.96042 1.15876 1.13027 -3.07064 -0.95145 -1.04105 1.04123 -3.12277 0.00006 0.00005 -0.00008 0.00004 0.00005 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 0.00010 0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00010 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 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0.00003 -0.00009 -0.00007 -0.00003 -0.00002 -0.00010 -0.00002 -0.00013 -0.00005 -0.00002 -0.00010 0.00006 -0.00002 -0.00040 -0.00038 -0.00028 -0.00017 -0.00015 -0.00005 -0.00031 -0.00029 -0.00019 3.44713 3.43735 2.63375 2.82782 2.37037 2.26114 2.80415 2.83450 2.63231 2.69045 2.68897 2.68194 2.69001 2.83942 2.72170 2.66295 2.06884 2.65814 2.06640 2.66067 2.66241 2.06975 2.66165 2.06620 2.66494 2.06609 2.66861 2.06655 2.67172 2.06837 2.06913 2.89337 2.08652 2.08088 2.08960 2.08517 2.08413 2.03701 2.01731 2.18598 2.07855 2.08374 2.12983 2.06772 2.16471 2.07317 2.04524 2.17260 2.08646 2.02187 2.11481 2.08875 2.07940 2.11233 2.09257 2.07814 2.10673 2.04423 2.13130 2.12070 2.06520 2.09711 2.07033 2.10856 2.10428 2.07464 2.10706 2.10149 2.08384 2.08974 2.10960 2.09101 2.09244 2.09974 2.07988 2.07723 2.12602 2.09358 2.08594 2.10363 2.15361 1.91120 2.21727 1.93186 1.89357 1.80156 1.94652 1.95747 1.92684 1.91152 1.93440 1.93625 1.88846 1.88696 1.90501 3.16759 3.16149 0.00128 -3.09288 -1.50253 0.63857 2.68302 0.69164 -2.38269 -2.50659 0.70227 -2.09684 1.03258 1.09767 -2.05608 0.29696 -2.91995 -2.90309 0.16318 -3.11055 0.05428 -0.03383 3.13101 3.08814 -0.03509 0.01322 -3.11001 0.06534 -3.12390 -3.06427 0.02968 3.11248 -0.00916 -0.04045 3.12110 -3.06298 0.12823 0.15142 -2.94055 0.02892 -3.11815 -3.13579 0.00032 0.01146 -3.13043 3.13484 -0.00705 3.09528 -0.04307 -0.00029 -3.13864 0.02191 -3.11944 -3.14001 0.00183 3.12697 -0.00321 -0.00916 -3.13934 3.13623 -0.01676 -0.00507 3.12513 -0.01962 3.13084 3.11869 -0.01403 0.00903 -3.14153 -3.13282 -0.00019 -3.04311 -0.96080 1.15848 1.13010 -3.07078 -0.95150 -1.04136 1.04094 -3.12296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.004120 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497167e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 21 21 21 23 23 23 12 18 20 21 20 22 7 8 9 10 11 12 13 20 22 14 24 15 25 16 17 26 18 27 18 28 19 29 19 30 31 23 32 33 34 35 36 1.824 1.8189 1.3938 1.4963 1.2543 1.1966 1.4839 1.4999 1.393 1.4237 1.423 1.4192 1.4235 1.5025 1.4403 1.4092 1.0948 1.4066 1.0935 1.408 1.4089 1.0953 1.4085 1.0934 1.4102 1.0933 1.4121 1.0936 1.4138 1.0945 1.0949 1.5311 1.1041 1.1012 1.1058 1.1034 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 7 7 8 6 6 10 6 6 12 6 6 20 7 7 14 7 7 15 1 1 8 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 2 2 14 16 16 17 3 3 4 3 3 3 23 23 32 21 21 21 34 34 35 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 21 8 9 9 10 11 11 12 13 13 20 22 22 14 24 24 15 25 25 8 16 16 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 4 9 9 23 32 33 32 33 33 34 35 36 35 36 36 116.7132 115.5925 125.2301 119.1003 119.3965 122.025 118.4695 124.0303 118.7811 117.1853 124.4706 119.5519 115.8486 121.1682 119.6808 119.1377 121.0288 119.8907 119.0722 120.7083 117.1301 122.1091 121.5077 118.3285 120.1539 118.6273 120.807 120.5649 118.8713 120.7248 120.4039 119.4003 119.7297 120.8697 119.8051 119.8878 120.3071 119.1719 119.0201 121.8048 119.9522 119.5168 120.5291 123.3971 109.4964 127.0434 110.6864 108.5021 103.2187 111.5318 112.1533 110.3919 109.5272 110.8317 110.9446 108.1975 108.1148 109.1424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 5 22 9 1 -1 181.5113 -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 21 21 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 22 22 7 7 24 24 7 7 25 25 1 1 8 8 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 32 32 32 33 33 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 4 9 23 32 33 10 11 10 11 12 13 12 13 20 22 20 22 14 24 14 24 15 25 15 25 1 16 1 16 17 26 17 26 3 4 3 4 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 2 15 2 15 2 14 2 14 17 31 17 31 16 31 16 31 34 35 36 34 35 36 34 35 0.0442 -177.2476 -86.0709 36.6162 153.7477 39.6963 -136.4496 -143.5402 40.314 -120.155 59.1621 62.8704 -117.8125 17.0094 -167.2966 -166.3313 9.3626 -178.2151 3.1205 -1.932 179.4036 176.9309 -2.0079 0.7506 -178.1881 3.7358 -178.9756 -175.5913 1.6973 178.3294 -0.5258 -2.3068 178.8379 -175.5781 7.2547 8.584 -168.5833 1.6567 -178.6604 -179.6718 0.0112 0.6582 -179.3554 179.6055 -0.4081 177.3593 -2.4567 -0.0213 -179.8373 1.2452 -178.7358 -179.9202 0.0988 179.1564 -0.1891 -0.5274 -179.8728 179.6977 -0.9558 -0.2887 179.0577 -1.1184 179.3854 178.6955 -0.8008 0.5185 -179.9904 -179.5006 -0.0096 -174.334 -55.0281 66.3923 64.7595 -175.9346 -54.5142 -59.648 59.6579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.10409999999973 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.599504 0.000000 4.455651 7.283267 0.000000 5.606198 6.395306 2.269422 0.000000 4.070776 9.389013 3.726302 4.362726 0.000000 3.030457 5.978592 3.358513 3.187570 3.507184 0.000000 3.818623 4.499422 3.847961 3.312687 4.936108 1.479420 0.000000 2.700934 6.725509 4.618322 4.587295 3.631698 1.484842 2.501846 0.000000 3.427416 6.840472 2.331894 2.428569 2.584888 1.352269 2.499296 2.470229 0.000000 3.656282 3.986778 4.642046 4.522340 5.878448 2.491944 1.406221 3.045297 3.593322 0.000000 5.186573 3.988030 4.198350 2.909851 5.632042 2.505023 1.405034 3.612018 3.141527 2.435043 0.000000 1.721833 7.464508 5.082149 5.589242 3.873694 2.519238 3.462950 1.402076 3.275032 3.552280 4.759177 0.000000 3.998773 7.059736 5.713320 5.230271 4.283500 2.498708 3.237120 1.403575 3.416182 3.865185 3.993228 2.414137 0.000000 4.936323 2.694071 5.569685 5.232310 7.209749 3.776327 2.428937 4.360218 4.808988 1.395607 2.811576 4.880168 4.981831 0.000000 6.161939 2.694345 5.210017 3.921919 7.011141 3.785309 2.428245 4.773130 4.482342 2.810639 1.396541 5.820230 5.078301 2.444862 0.000000 2.692129 8.412941 6.429113 6.895545 4.678031 3.807680 4.681072 2.443528 4.561931 4.647243 5.926152 1.396410 2.810056 5.864618 6.923894 0.000000 4.500075 8.049901 6.935409 6.600479 5.015272 3.783071 4.506912 2.426692 4.655788 4.883725 5.320242 2.778277 1.397245 5.943583 6.304010 2.425914 0.000000 6.035247 1.724352 5.796259 4.963662 7.675900 4.254285 2.775071 5.051257 5.144432 2.403556 2.403995 5.846435 5.475109 1.397731 1.396609 6.875605 6.555635 0.000000 3.987864 8.675049 7.241304 7.323358 5.187469 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4.716327 7.459751 9.392026 6.553905 9.706556 9.603556 10.563103 3.107215 2.551631 1.789507 0.000000 7.360287 7.741670 2.808475 2.883681 5.847552 5.285167 5.323309 6.697037 4.364106 6.568774 4.567947 7.569801 7.442378 7.090477 5.285780 8.904575 8.791708 6.514915 9.447573 3.065488 2.183557 5.064271 1.102884 7.307373 3.725191 7.093850 8.117164 5.151518 9.627639 9.447194 10.515252 2.513817 3.111265 1.788127 1.797789 0.000000 0.2241645 0.1770444 0.1128026 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= 260 260 260 261 261 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 12603 LenP2D= 39219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1817.21967295438 -1817.16876251098 0.050910443402 -1817.43060021978 -0.261837708796 -1816.77881982116 0.651780398612 -1817.57446239067 -0.795642569510 -1817.62570754735 -0.051245156678 -1817.63161575024 -0.005908202884 -1817.63201254347 -0.000396793233 -1817.63206296938 -0.000050425913 -1817.63207699231 -0.000014022931 -1817.63218489640 -0.000107904085 -1817.63218466721 0.000000229189 -1817.63218516966 -0.000000502453 -1817.63218551032 -0.000000340654 -1817.63218556565 -0.000000055338 -1817.63218556779 -0.000000002140 -1817.63218556814 -0.000000000350 -1817.63218556824 -0.000000000102 -1817.63218556817 0.000000000072 -1817.63218557 19 1.811974284075e+03 -8.453021507833e+03 2.735372352163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79096558e-01 7.63905311e-01 -9.58433923e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 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 -0.022440060 -0.011587407 -0.041743986 -0.029286457 0.034738623 0.006199666 0.012469969 0.000598619 -0.015106484 -0.035277214 0.004238506 0.057982200 0.059846705 -0.067117078 -0.011396963 0.002174228 0.015635521 0.003563839 0.003144796 -0.010202068 -0.000166175 -0.002137414 -0.004359662 -0.001384781 -0.000316144 -0.015542464 0.004679087 0.006792570 0.003465462 -0.006133694 -0.002915088 -0.007349215 0.009924520 0.017110484 0.007295713 0.022779333 -0.002119383 0.001369814 0.006539690 0.002328571 0.003015590 -0.006560265 -0.002537027 -0.002105983 0.006120028 0.005518214 0.000936425 -0.005710835 0.006016323 0.002816356 0.010103612 0.013404674 -0.016738747 -0.002415662 0.010187295 0.003057046 -0.001015852 0.027486142 -0.001272597 -0.042108893 -0.005134122 0.001810973 -0.011194386 -0.053647459 0.063522236 0.009774377 -0.000286609 -0.009135179 0.007802397 0.000367537 0.000293976 -0.000836320 0.000581989 0.002765526 -0.001304814 -0.001835339 -0.000322280 0.002001880 -0.000688765 0.001973732 -0.001297184 -0.001262468 0.000848212 0.001470884 0.000368880 -0.000034877 -0.002220799 0.001635811 0.000673656 0.002619192 0.002800242 0.000846607 -0.000583004 -0.002091092 -0.001477498 -0.000264555 -0.006449042 -0.002406897 0.003989978 -0.005306894 -0.001271648 -0.001887396 0.002217640 -0.000718077 -0.003943188 -0.000721494 0.001739083 0.001724558 0.067117078 0.016794304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1817.65750460977 -1817.65755083741 -0.000046227639 -1817.65755029254 0.000000544868 -1817.65755109072 -0.000000798173 -1817.65755122503 -0.000000134314 -1817.65755127482 -0.000000049790 -1817.65755127643 -0.000000001614 -1817.65755127666 -0.000000000226 -1817.65755127667 -0.000000000011 -1817.65755127669 -0.000000000022 -1817.65755128 10 1.810560175231e+03 -8.369059729484e+03 2.694398870901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715957 -100.714395 -18.813889 -18.769206 -14.012278 -10.044947 -9.986762 -9.985473 -9.972738 -9.969229 -9.962429 -9.953888 -9.948672 -9.946809 -9.936661 -9.936626 -9.936291 -9.935877 -9.935670 -9.935552 -9.935091 -9.931275 -9.899551 -9.194963 -9.193386 -7.020689 -7.019233 -7.007144 -7.006529 -7.005466 -7.004916 -1.016974 -0.939507 -0.840896 -0.829223 -0.824798 -0.793023 -0.774651 -0.764017 -0.722742 -0.707675 -0.699429 -0.689943 -0.684730 -0.628035 -0.593124 -0.582980 -0.575171 -0.561767 -0.540683 -0.531504 -0.498043 -0.484536 -0.475134 -0.451538 -0.445822 -0.434594 -0.431167 -0.422314 -0.416582 -0.410422 -0.407953 -0.402707 -0.400072 -0.393187 -0.370337 -0.367135 -0.364375 -0.353532 -0.350836 -0.343992 -0.336726 -0.335532 -0.330661 -0.324880 -0.311087 -0.304461 -0.302410 -0.299028 -0.292021 -0.280629 -0.279105 -0.267626 -0.265198 -0.254442 -0.252541 -0.238559 -0.234830 -0.221699 -0.129406 -0.070819 -0.067614 -0.059974 -0.046358 -0.031035 -0.024940 -0.024039 -0.010139 0.047108 0.064816 0.067342 0.082832 0.087521 0.090017 0.097543 0.099219 0.108895 0.117429 0.123584 0.126028 0.127527 0.131868 0.140327 0.147170 0.153597 0.155476 0.164341 0.178458 0.183615 0.186213 0.190279 0.195650 0.201841 0.207769 0.213892 0.231223 0.241257 0.242886 0.248804 0.252799 0.255795 0.266631 0.272151 0.273147 0.280728 0.282578 0.288630 0.292551 0.300697 0.306258 0.310240 0.316843 0.329519 0.332185 0.334407 0.340117 0.341605 0.349040 0.353212 0.362737 0.370320 0.373292 0.375778 0.383111 0.390676 0.397528 0.397963 0.400206 0.405792 0.411598 0.416754 0.426256 0.429287 0.437130 0.442776 0.451777 0.458579 0.463092 0.468863 0.474090 0.487180 0.505539 0.516472 0.525665 0.532868 0.536349 0.545923 0.551664 0.568763 0.585338 0.589142 0.595314 0.601716 0.604772 0.619406 0.632187 0.649881 0.662759 0.674673 0.680285 0.682541 0.706262 0.723979 0.734075 0.743875 0.748302 0.764339 0.782350 0.789913 0.801965 0.827214 0.832737 0.846151 0.860601 0.872378 0.880942 0.896710 0.903841 0.916275 0.926494 0.935227 0.947039 0.965827 0.970763 0.988438 1.001924 1.023722 1.033950 1.039137 1.067852 1.078788 1.081587 1.088964 1.092648 1.121558 1.135816 1.153685 1.165242 1.176588 1.194589 1.218187 1.238854 1.255111 1.278556 1.310753 1.380647 1.398827 1.459726 1.464992 1.691051 1.756961 5.862605 5.888414 5.894430 5.898058 5.902573 5.930833 8.794936 8.853333 22.229822 22.382351 22.449861 22.482909 22.523514 22.542334 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22400 0.97494 1.00963 1.09074 0.93249 1.79954 1.80096 1.78683 0.22744 0.22762 0.22854 0.88364 0.89822 0.72085 0.88841 0.93371 0.65963 0.74384 1.22402 0.97466 1.01027 1.08963 0.92756 1.79527 1.79164 1.80055 0.22805 0.22811 0.22770 0.82639 0.78261 0.89297 0.82433 0.74403 0.92764 1.13242 0.85925 0.95219 0.90429 1.13375 1.03796 1.23804 0.33904 0.20642 0.45853 1.13253 0.85913 0.97605 0.86046 1.12017 1.22047 1.03560 0.26823 0.37438 0.38031 1.16045 0.82960 0.95414 0.76748 0.94863 0.93057 0.82108 0.18795 0.18582 0.22462 1.17444 0.81367 0.75970 0.45979 0.90108 0.91198 0.74411 -0.12518 -0.07697 0.19149 1.17433 0.81383 0.74952 0.47538 0.86596 0.90127 0.84379 -0.03367 -0.16445 0.02510 1.17432 0.81380 0.74617 0.46932 0.88881 0.81917 0.90138 -0.11568 0.19882 -0.27971 1.17428 0.81390 0.74396 0.48587 0.86590 0.90438 0.85465 -0.03751 -0.05252 0.24334 1.17440 0.81395 0.75560 0.56529 0.86652 0.90223 0.83629 0.17920 0.04025 0.22832 1.17441 0.81392 0.75748 0.56023 0.82904 0.93920 0.83153 0.11772 0.18790 0.15298 1.17450 0.81375 0.74061 0.75967 0.90823 0.82003 0.79995 0.08196 0.23062 0.00129 1.17441 0.81396 0.75518 0.55782 0.91865 0.76595 0.91970 0.06013 0.20723 0.18713 1.17437 0.81407 0.75221 0.52899 0.84459 0.94509 0.83194 0.04745 0.17456 0.09745 1.17437 0.81407 0.75275 0.52810 0.87273 0.89015 0.85940 0.19920 -0.07541 0.19472 1.17438 0.81406 0.75421 0.52423 0.89087 0.78302 0.94229 0.01180 0.19758 0.12402 1.17440 0.81415 0.75556 0.52237 0.90586 0.77785 0.92615 0.02829 0.22850 0.09260 1.17453 0.81395 0.75299 0.66063 0.82379 0.84183 0.85862 0.09151 -0.02026 0.12171 1.17443 0.81414 0.75802 0.54282 0.93305 0.76526 0.90004 0.14600 0.21851 -0.03092 1.17458 0.81372 0.79700 0.27198 0.90457 0.80127 0.74905 0.10144 0.06424 0.16866 1.17445 0.81418 0.75205 0.60766 0.73372 0.91361 0.92488 0.07440 0.14688 0.11447 1.17457 0.81353 0.77954 0.35566 0.86809 0.86601 0.79385 0.17565 0.18385 0.20500 1.17423 0.81440 0.72788 0.67544 0.91049 0.93324 0.87500 0.19153 0.22539 0.13897 0.51356 0.22940 0.51508 0.23111 0.51387 0.23213 0.51088 0.22940 0.51105 0.22918 0.51065 0.22731 0.51428 0.24697 0.51407 0.24585 0.51005 0.25411 0.51512 0.25158 0.50680 0.27126 0.50812 0.25846 0.50894 0.24707 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 Cl Cl O O N 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 -0.031042 -0.039265 -0.261892 -0.227327 -0.010339 0.245898 0.348938 0.383593 0.003742 -0.362057 -0.364399 -0.330608 -0.360169 -0.210711 -0.210071 -0.216459 -0.225731 -0.119309 -0.221363 0.153505 -0.256302 -0.215755 -0.666580 0.257039 0.253807 0.253994 0.259722 0.259777 0.262043 0.238750 0.240081 0.235836 0.233299 0.221943 0.233419 0.243991 0.00000 1.03009442e-01 7.22908315e-01 6.90422826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2618 1.8374 1.7549 2.5543 -134.7308 -148.6243 -143.3873 28.0608 0.2345 -3.8635 7.5167 -6.3768 -1.1398 28.0608 0.2345 -3.8635 134.8862 -147.0196 122.9740 -33.7864 -48.4429 37.5291 21.3971 -49.2070 16.4942 -8.6105 -4967.3214 -5330.4960 -1729.1480 443.8353 562.5049 427.9987 -692.6212 637.1568 -612.0240 -1778.3458 -1107.9490 -1199.4167 -197.5296 330.5310 73.4780 0 -1817.6575513 4.697E-9 3.043E-5 5.5884527,-4.7410164,-0.8474363,20.8624861,0.1743157,-2.8723837 C01 [X(C18H13Cl2N1O2)] 0.1030094 0.7229083 0.6904228 @ -0.000023702 -0.000011001 -0.000053303 -0.000028612 0.000037457 0.000013138 0.000028065 0.000111383 0.000022784 -0.000040867 0.000031601 -0.000017252 -0.000031132 0.000011604 -0.000024158 -0.000041703 -0.000067647 -0.000032338 -0.000033843 0.000053550 0.000032850 0.000020301 0.000006483 0.000020596 0.000019314 0.000026138 -0.000025400 0.000013520 -0.000029496 -0.000004544 0.000069558 0.000000245 -0.000048865 0.000018462 0.000012452 0.000073588 -0.000016479 -0.000001733 -0.000012964 -0.000013797 0.000047695 -0.000000211 -0.000032365 0.000025437 0.000029112 0.000003188 -0.000008896 -0.000053469 0.000014705 -0.000000035 -0.000006853 0.000053070 -0.000063363 -0.000029286 -0.000000595 0.000003990 0.000022309 0.000028149 -0.000134162 0.000035403 -0.000039160 -0.000042333 -0.000023699 0.000030729 -0.000000478 0.000046667 0.000006968 0.000009013 0.000023477 0.000009491 -0.000009301 -0.000000357 -0.000016288 -0.000022649 0.000008557 -0.000003074 0.000004273 -0.000000941 -0.000003109 -0.000002990 0.000000602 0.000004124 0.000002633 -0.000003894 0.000000400 -0.000000410 0.000001745 0.000004615 -0.000000869 -0.000001333 0.000004023 0.000000322 -0.000003520 0.000003735 0.000013799 0.000016309 -0.000002998 -0.000004729 0.000008751 -0.000005412 -0.000001107 -0.000005823 -0.000001322 -0.000001767 -0.000000449 0.000002042 0.000004892 -0.000007230 333.10409999999973 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000260108 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.10409999999973 0 1 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11147.inp" -scrdir="/scratch/" chk=000260108-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 000260108 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000050 0.076398 0.028481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.918102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.4431225353 272 628 272 89 89 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 36 36 36 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 0 333.10409999999973 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.397398 0.000000 4.953236 8.314488 0.000000 4.877544 6.192301 2.332520 0.000000 3.824832 9.567864 3.305631 4.789448 0.000000 3.207932 6.122680 3.694596 3.053116 3.535844 0.000000 4.242650 4.639975 4.458559 3.027465 4.971483 1.483910 0.000000 2.825816 6.864207 4.841340 4.513148 3.571436 1.499921 2.524808 0.000000 3.372740 7.050739 2.366072 2.470136 2.636469 1.392956 2.554816 2.494461 0.000000 4.384846 4.099108 5.699834 4.071429 6.012281 2.510573 1.423718 2.966313 3.744517 0.000000 5.531700 4.098375 4.486226 2.884803 5.616861 2.542902 1.422979 3.739317 3.148133 2.446083 0.000000 1.824020 7.886093 5.356773 5.238742 3.641319 2.578105 3.656669 1.419239 3.223311 3.811593 4.979771 0.000000 4.126628 6.873865 5.861594 5.529334 4.362282 2.516371 3.102222 1.423505 3.556733 3.412614 4.073216 2.426237 0.000000 5.710161 2.790988 6.704212 4.786743 7.347647 3.813656 2.467663 4.325311 4.965499 1.409155 2.832014 5.181967 4.545270 0.000000 6.639271 2.790300 5.707100 3.833453 7.022177 3.831178 2.463104 4.883458 4.529460 2.827135 1.406602 6.093482 5.048995 2.462992 0.000000 2.766162 8.796326 6.642226 6.640669 4.437139 3.869637 4.846496 2.474040 4.541988 4.810754 6.161423 1.407967 2.819174 6.084346 7.199342 0.000000 4.631103 7.900232 7.053335 6.872567 5.039683 3.825389 4.440384 2.471347 4.781104 4.503037 5.449015 2.809317 1.408879 5.553747 6.334700 2.446764 0.000000 6.691974 1.818871 6.686353 4.667341 7.760303 4.303957 2.821109 5.099901 5.259070 2.423105 2.425470 6.157025 5.231144 1.408494 1.410243 7.148573 6.366772 0.000000 4.091601 8.807372 7.390234 7.349202 5.068316 4.354600 5.165077 2.855713 5.181141 5.105426 6.357366 2.434879 2.442120 6.251640 7.304483 1.412148 1.413813 7.243788 0.000000 4.310026 7.007755 1.393826 1.254298 3.561239 2.562642 3.120613 3.904457 1.502540 4.333708 3.229929 4.577971 4.950854 5.313595 4.459434 5.945767 6.235939 5.343573 6.656454 0.000000 6.145423 8.812338 1.496344 2.772037 4.690515 5.000224 5.513079 6.249213 3.764184 6.700403 5.308776 6.748112 7.281225 7.531697 6.326972 8.061822 8.511897 7.349708 8.856004 2.461075 0.000000 3.363965 8.420478 2.603077 3.681845 1.196553 2.448208 3.841828 2.841085 1.440276 4.937534 4.479731 3.191878 3.803350 6.242007 5.881865 4.283177 4.751524 6.615891 4.949059 2.493806 4.086728 0.000000 7.358871 8.737479 2.490382 3.344935 5.548428 5.642670 5.935446 6.970304 4.517477 7.209142 5.369473 7.701274 7.797824 7.872662 6.228390 9.009276 9.087665 7.424546 9.631354 3.233143 1.531112 4.938207 0.000000 3.733188 4.955727 6.067859 4.652522 5.950203 2.716452 2.183830 2.698800 3.980329 1.094780 3.440978 3.177042 3.253114 2.164854 3.921901 4.042963 4.108772 3.414107 4.449221 4.764366 7.152197 4.976889 7.838834 0.000000 5.852524 4.951066 3.866172 2.659182 5.222275 2.772464 2.184344 4.060700 2.929525 3.441110 1.093463 5.326556 4.393841 3.925379 2.160769 6.533478 5.789917 3.414282 6.726353 2.818231 4.646418 4.141264 4.519354 4.351366 0.000000 4.991958 6.303731 5.899708 5.434387 4.802304 2.688364 2.911067 2.169247 3.715282 3.377348 3.538436 3.416671 1.095259 4.303098 4.413451 3.914406 2.175958 4.727767 3.436674 4.953042 7.251606 4.150927 7.557831 3.546066 3.802984 0.000000 6.145484 2.923521 7.671239 5.729966 8.188154 4.691177 3.460602 4.990928 5.889974 2.181613 3.925363 5.660730 5.159118 1.093396 3.451274 6.409577 5.975393 2.178447 6.557860 6.278537 8.487542 7.115383 8.890887 2.502255 5.018714 5.020123 0.000000 7.621555 2.918679 6.089693 4.289768 7.669949 4.718140 3.456173 5.829270 5.236691 3.920329 2.178388 7.085412 5.925058 3.449791 1.093337 8.199108 7.213410 2.178262 8.255794 4.975015 6.532780 6.554416 6.181625 5.015057 2.496590 5.181062 4.348686 0.000000 2.862962 9.647183 7.217139 7.310594 4.924326 4.745539 5.745768 3.456202 5.284654 5.631846 7.098604 2.169197 3.912560 6.887411 8.132760 1.093581 3.443623 8.023203 2.185132 6.611585 8.589438 4.910079 9.654655 4.764774 7.477841 5.007731 7.123168 9.152685 0.000000 5.725445 8.166524 7.884105 7.690472 5.862913 4.688293 5.139375 3.457848 5.651965 5.172210 5.983426 3.903830 2.172502 6.051772 6.744598 3.440580 1.094531 6.764867 2.181438 7.076929 9.334314 5.625080 9.788991 4.876204 6.302738 2.504463 6.431557 7.544772 4.353173 0.000000 4.937303 9.680960 8.415702 8.439151 5.906258 5.449414 6.230886 3.950582 6.248590 6.088572 7.411112 3.425518 3.438102 7.163420 8.311260 2.171771 2.184138 8.188379 1.094929 7.729182 9.887885 5.920496 10.675188 5.382318 7.786184 4.347210 7.374380 9.256333 2.512774 2.522350 0.000000 6.047734 8.425036 2.122920 2.456286 5.302598 5.088336 5.423266 6.396327 4.007217 6.458132 5.258658 6.834798 7.520828 7.195231 6.147496 8.195672 8.777374 7.040591 9.074257 2.582815 1.104146 4.568000 2.191890 6.898977 4.773293 7.526393 8.084597 6.388349 8.681712 9.646226 10.123297 0.000000 6.421731 9.879704 2.050644 3.759897 4.721621 5.703301 6.394138 6.812459 4.378202 7.566891 6.307900 7.149596 7.881079 8.482401 7.382976 8.393253 9.023837 8.382225 9.250458 3.276057 1.101155 4.371689 2.197357 7.918975 5.641400 7.943577 9.416575 7.616371 8.822561 9.870891 10.237212 1.810793 0.000000 8.251172 9.396284 3.442491 4.162463 6.528910 6.680415 6.906547 8.027569 5.561686 8.127088 6.290706 8.715127 8.885953 8.710966 7.027047 10.035605 10.180905 8.202419 10.701619 4.211943 2.167672 5.968292 1.105754 8.768512 5.473940 8.644188 9.703187 6.890975 10.642896 10.890394 11.746271 2.558431 2.532918 0.000000 7.633593 9.251628 2.716815 4.014272 5.277188 5.818405 6.248350 7.033605 4.649537 7.605047 5.679862 7.802296 7.736227 8.338694 6.622203 9.032531 8.968677 7.889596 9.554811 3.621349 2.182547 4.833722 1.103435 8.223472 4.716327 7.459751 9.392026 6.553905 9.706556 9.603555 10.563103 3.107215 2.551631 1.789507 0.000000 7.360286 7.741670 2.808474 2.883680 5.847551 5.285167 5.323308 6.697036 4.364105 6.568773 4.567946 7.569801 7.442378 7.090477 5.285779 8.904575 8.791707 6.514914 9.447572 3.065488 2.183556 5.064270 1.102885 7.307372 3.725191 7.093849 8.117163 5.151518 9.627638 9.447193 10.515252 2.513817 3.111266 1.788127 1.797790 0.000000 C18H13Cl2NO2 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 0 333.10409999999973 AuxInfo=1/0/N:23,21,17,19,13,16,10,11,14,15,22,7,18,8,9,12,6,20,2,1,5,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:36ClClOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s8;s8;s10;s11;s12;s13;s2s14s15;s16s17;s3s4s9;s3;s5s9;s21;s10;s11;s13;s14;s15;s16;s17;s19;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2241645 0.1770444 0.1128026 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= 14878 NPrTT= 75211 LenC2= 12603 LenP2D= 39219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 259 260 260 260 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1817.26669292573 -1817.12213857770 0.144554348034 -1817.41438412326 -0.292245545563 -1817.49049557251 -0.076111449252 -1817.64601038803 -0.155514815511 -1817.65369461233 -0.007684224307 -1817.65640011749 -0.002705505158 -1817.65759016278 -0.001190045287 -1817.65766697631 -0.000076813529 -1817.65767434710 -0.000007370797 -1817.65760761962 0.000066727485 -1817.65760772095 -0.000000101335 -1817.65760777228 -0.000000051325 -1817.65760807547 -0.000000303194 -1817.65760814311 -0.000000067633 -1817.65760814654 -0.000000003438 -1817.65760814701 -0.000000000461 -1817.65760814707 -0.000000000067 -1817.65760814708 -0.000000000003 -1817.65760815 19 1.810559914127e+03 -8.369059312415e+03 2.694398667606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446724. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 8.91D+02 1.94D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.10D+02 4.07D+00. 108 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.40D+00 1.55D-01. 108 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.23D-03 6.79D-03. 92 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.17D-06 9.83D-05. 18 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.18D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.68D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.555 9.169 265.137 -1.507 2.189 157.580 631.981 46.463 471.721 -6.300 -3.197 311.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3825.100S 2018-02-20T10:27:14.000+01:00 -100.71596 -100.71440 -18.81388 -18.76920 -14.01229 -10.04495 -9.98677 -9.98548 -9.97274 -9.96922 -9.96243 -9.95389 -9.94868 -9.94682 -9.93667 -9.93663 -9.93629 -9.93588 -9.93567 -9.93556 -9.93510 -9.93128 -9.89955 -9.19496 -9.19339 -7.02069 -7.01924 -7.00714 -7.00653 -7.00547 -7.00492 -1.01697 -0.93950 -0.84090 -0.82923 -0.82480 -0.79302 -0.77466 -0.76402 -0.72274 -0.70768 -0.69943 -0.68994 -0.68473 -0.62804 -0.59312 -0.58298 -0.57517 -0.56177 -0.54068 -0.53150 -0.49805 -0.48454 -0.47514 -0.45154 -0.44582 -0.43459 -0.43117 -0.42231 -0.41658 -0.41042 -0.40795 -0.40271 -0.40007 -0.39319 -0.37034 -0.36714 -0.36438 -0.35353 -0.35084 -0.34399 -0.33673 -0.33553 -0.33066 -0.32488 -0.31109 -0.30446 -0.30241 -0.29903 -0.29202 -0.28063 -0.27912 -0.26763 -0.26519 -0.25444 -0.25254 -0.23856 -0.23483 -0.22170 -0.12940 -0.07082 -0.06762 -0.05998 -0.04636 -0.03104 -0.02494 -0.02404 -0.01014 0.04711 0.06481 0.06734 0.08282 0.08751 0.09001 0.09752 0.09922 0.10888 0.11742 0.12358 0.12603 0.12752 0.13186 0.14033 0.14717 0.15360 0.15547 0.16434 0.17846 0.18362 0.18621 0.19028 0.19565 0.20182 0.20776 0.21390 0.23123 0.24125 0.24287 0.24877 0.25280 0.25581 0.26663 0.27214 0.27311 0.28070 0.28256 0.28862 0.29255 0.30068 0.30624 0.31024 0.31685 0.32950 0.33218 0.33435 0.34011 0.34160 0.34902 0.35322 0.36273 0.37032 0.37329 0.37579 0.38312 0.39066 0.39749 0.39794 0.40019 0.40578 0.41156 0.41672 0.42622 0.42927 0.43711 0.44277 0.45178 0.45858 0.46310 0.46884 0.47411 0.48718 0.50556 0.51646 0.52564 0.53287 0.53636 0.54594 0.55167 0.56877 0.58535 0.58914 0.59530 0.60173 0.60477 0.61941 0.63220 0.64987 0.66274 0.67467 0.68030 0.68255 0.70628 0.72396 0.73405 0.74387 0.74830 0.76432 0.78235 0.78989 0.80197 0.82723 0.83274 0.84616 0.86060 0.87238 0.88093 0.89669 0.90382 0.91626 0.92650 0.93523 0.94702 0.96583 0.97075 0.98844 1.00192 1.02372 1.03397 1.03916 1.06784 1.07877 1.08159 1.08896 1.09263 1.12160 1.13581 1.15367 1.16525 1.17657 1.19457 1.21820 1.23880 1.25508 1.27855 1.31075 1.38063 1.39881 1.45972 1.46501 1.69106 1.75696 5.86265 5.88837 5.89440 5.89805 5.90256 5.93079 8.79492 8.85332 22.22982 22.38235 22.44986 22.48291 22.52351 22.54233 22.54786 22.55271 22.57701 22.60755 22.62380 22.63195 22.65358 22.66781 22.67903 22.74238 22.75424 22.75951 31.49860 41.50639 41.55843 217.69667 217.76381 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 Cl Cl O O N 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 -0.031039 -0.039300 -0.261929 -0.227325 -0.010248 0.246001 0.348690 0.383628 0.003869 -0.361911 -0.364275 -0.330629 -0.360430 -0.210708 -0.210167 -0.216535 -0.225630 -0.119203 -0.221369 0.153456 -0.256234 -0.215920 -0.666569 0.257023 0.253809 0.254067 0.259713 0.259819 0.262103 0.238713 0.240091 0.235815 0.233298 0.221943 0.233415 0.243970 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C -0.031039 -0.039300 -0.261929 -0.227325 -0.010248 0.246001 0.348690 0.383628 0.003869 -0.104888 -0.110466 -0.330629 -0.106364 0.049005 0.049652 0.045569 0.013082 -0.119203 0.018722 0.153456 0.212879 -0.215920 0.032759 0.00000 -6.72613530e-01 -5.82616239e-01 -4.66746611e-01 3.11555177e+02 9.16873443e+00 2.65137156e+02 -1.50714388e+00 2.18944522e+00 1.57579667e+02 -3.5208 -3.3341 -0.0024 -0.0021 -0.0021 7.0674 9.4030 23.5458 37.1155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7064 23.5048 36.9467 39.9317 51.4050 63.3561 65.8963 82.9857 100.4354 129.4367 133.4207 139.4434 173.5917 189.2430 214.2132 228.2480 246.9348 274.7660 294.7767 310.7131 320.8661 348.5420 391.6375 400.6227 407.9485 436.2731 453.6309 474.4900 488.3843 498.4902 525.3447 540.7863 613.0958 622.3871 656.8336 669.1260 687.4453 718.2037 729.5188 732.4559 756.8274 762.7659 783.7982 816.8398 823.7535 833.5928 868.9857 893.9602 905.3574 955.8321 957.1917 966.7956 991.2837 1000.0178 1009.1359 1022.1092 1040.5827 1074.3228 1084.3518 1095.5448 1118.0840 1127.2391 1155.3101 1175.4916 1184.4925 1192.8050 1203.4971 1264.8728 1278.6077 1294.3651 1304.1099 1354.5055 1362.6449 1363.3674 1389.7743 1400.3620 1419.3836 1456.3236 1459.8841 1462.4098 1475.8094 1483.6338 1546.3175 1566.9924 1570.9249 1593.6444 1599.7460 1615.3498 2168.5296 2993.9247 3032.4759 3089.5068 3096.3475 3122.9243 3139.0598 3148.9003 3149.4724 3158.3141 3165.7986 3174.7854 3178.6188 3179.6184 4.9187 7.2412 4.9743 7.0740 5.1138 5.1225 5.0456 4.9478 8.9522 4.0235 7.3954 6.4468 6.4897 3.1420 2.9639 2.5937 8.0998 6.6380 5.8188 4.0687 4.7108 6.4496 5.3840 9.4816 2.9311 4.0186 3.7055 7.9505 4.2758 8.0037 4.5793 7.2694 6.5280 6.8158 6.4050 6.5365 6.3691 4.2958 4.4472 3.6449 3.0299 1.7902 3.0206 1.4304 1.2823 1.5970 1.4530 3.7891 5.4028 1.3654 1.3921 1.3789 1.3420 4.0371 3.0363 6.5361 2.4654 2.7885 4.1309 2.2379 1.4226 1.6751 1.7170 1.0601 4.1002 1.2254 3.6900 1.5079 1.1179 1.8077 2.0394 1.2777 5.2629 7.7419 1.2309 3.8264 2.2187 1.0988 2.4739 1.0460 2.4841 1.0514 10.7804 6.0913 7.4153 6.2243 6.8739 10.2260 12.6409 1.0359 1.0601 1.0976 1.1023 1.1065 1.0864 1.0893 1.0906 1.0886 1.0952 1.0962 1.1001 1.0978 0.0001 0.0024 0.0040 0.0066 0.0080 0.0121 0.0129 0.0201 0.0532 0.0397 0.0776 0.0739 0.1152 0.0663 0.0801 0.0796 0.2910 0.2953 0.2979 0.2314 0.2858 0.4616 0.4865 0.8966 0.2874 0.4506 0.4493 1.0546 0.6009 1.1718 0.7446 1.2526 1.4457 1.5556 1.6281 1.7243 1.7734 1.3056 1.3945 1.1521 1.0225 0.6137 1.0933 0.5623 0.5127 0.6538 0.6464 1.7841 2.6092 0.7350 0.7515 0.7593 0.7770 2.3787 1.8218 4.0231 1.5729 1.8962 2.8618 1.5825 1.0478 1.2541 1.3503 0.8630 3.3894 1.0272 3.1490 1.4214 1.0768 1.7844 2.0435 1.3812 5.7576 8.4785 1.4008 4.4211 2.6336 1.3730 3.1064 1.3180 3.1877 1.3636 15.1873 8.8123 10.7818 9.3137 10.3646 15.7213 35.0235 5.4709 5.7439 6.1726 6.2266 6.3581 6.3070 6.3639 6.3737 6.3977 6.4673 6.5098 6.5485 6.5393 0.4389 1.7824 1.1097 0.2836 0.2573 1.0203 0.0805 0.4899 1.1158 1.7406 1.5712 0.3864 0.3729 2.5716 0.4646 0.6451 1.7741 4.1610 0.1987 19.5814 6.3443 4.4713 3.8754 3.8584 0.7862 2.1799 11.0405 20.8523 15.6528 3.1252 0.4567 4.5362 6.1225 3.1640 3.4065 6.1397 6.4832 2.5667 6.2479 0.6753 40.8423 72.4496 2.0661 2.4026 10.2874 54.2170 1.9017 10.0139 11.7119 0.6503 0.4820 1.6534 0.3622 49.9753 39.3305 49.8132 36.2273 105.8590 269.2110 6.0209 31.5772 8.7952 76.8236 1.4520 66.4712 5.8283 235.2458 3.8786 6.3887 24.5304 26.6627 1.5250 4.0234 6.1188 23.6494 12.2288 22.5765 16.1204 46.8985 14.5229 46.9206 12.3591 150.9549 10.9381 30.8982 87.4233 16.5153 149.7378 16.1048 19.8982 29.3234 36.2195 2.7257 29.2847 0.3072 2.7472 8.5658 2.5038 10.2278 5.1125 13.0135 1.2465 17 17 8 8 7 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 0.08 -0.01 -0.02 0.01 0.11 -0.06 -0.08 0.01 -0.10 0.08 -0.09 0.21 0.02 0.02 0.01 0.03 -0.03 0.02 0.03 0.00 0.00 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