Gaussian 09 GINC-KIMIK2020 CBGUSER 000176528 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.5203999999998 0 1 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18111.inp" -scrdir="/scratch/" chk=000176528.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176528 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 35 35 35 16 16 16 14 14 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 34.9688527 15.9949146 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 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 3 0 0 0 2 2 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 21 22 12 20 21 10 15 16 10 11 15 15 16 17 10 12 13 14 16 23 24 25 26 27 28 29 30 31 32 18 19 21 33 20 34 22 22 35 1.7813 1.7212 1.7211 1.2325 1.2252 1.2244 1.4059 1.4418 1.4333 1.4004 1.3848 1.4318 1.5057 1.5403 1.534 1.5347 1.5033 1.0933 1.0932 1.0962 1.0962 1.0993 1.0957 1.0943 1.0939 1.099 1.0956 1.397 1.3969 1.3948 1.0862 1.3948 1.0864 1.3948 1.3949 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 15 15 16 10 10 10 12 12 13 4 4 7 7 7 7 16 16 23 1 1 1 9 9 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 7 6 6 8 8 8 18 17 17 21 17 17 20 2 2 19 3 3 18 20 20 21 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 15 16 17 17 12 13 14 13 14 14 7 9 9 16 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 8 8 8 11 11 18 19 19 21 33 33 20 34 34 19 22 22 18 22 22 21 35 35 119.0064 130.4139 110.5795 110.6387 124.6864 124.674 107.6002 107.0258 108.0271 111.9786 111.8892 110.0883 123.8404 120.3604 115.799 103.1252 109.9694 109.9315 111.2604 111.2666 111.0172 113.8997 106.5227 106.3752 111.2166 111.2664 107.1684 109.2833 113.5004 116.4416 104.2544 102.2803 109.7743 116.2306 109.435 113.3744 102.5505 109.5064 104.5518 125.1348 127.8719 106.9266 129.7988 121.4608 108.7149 120.1403 120.1519 119.7078 120.137 121.2087 118.6213 120.1502 121.1784 118.6367 119.9977 120.0 120.0024 119.9931 119.9983 120.0086 119.994 120.0023 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 10 10 10 15 15 15 10 10 11 11 16 16 17 17 15 15 17 17 15 15 16 16 12 12 13 13 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 7 7 23 23 24 24 8 8 19 19 8 8 18 18 17 17 33 33 17 17 34 34 2 2 19 19 3 3 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 4 9 4 9 16 23 24 16 23 24 5 8 5 8 5 7 5 7 6 11 6 11 18 19 18 19 4 7 4 7 4 7 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 8 6 8 6 8 21 33 21 33 20 34 20 34 3 22 3 22 2 22 2 22 21 35 21 35 20 35 20 35 0.1918 -179.6866 179.9922 0.1138 -179.0544 62.2029 -60.322 1.1079 -117.6348 119.8403 -3.881 178.8952 175.9326 -1.2912 -176.1992 0.9246 3.4632 -179.413 -178.3838 -0.2365 1.9538 -179.899 -149.6112 30.333 30.0046 -150.0512 0.5201 -179.5969 -119.9958 59.8871 121.4876 -58.6295 -179.2732 60.3482 -59.0499 -61.9322 177.6891 58.291 62.2148 -58.1638 -177.5619 104.1656 -139.9481 -11.0265 -13.5191 102.3671 -128.7112 -138.666 -22.7797 106.1419 11.5633 -103.951 139.7689 129.8214 14.3071 -101.9729 -104.9807 139.505 23.225 177.7964 -0.5349 -64.3632 117.3056 59.9973 -118.3339 179.95 2.0662 0.0055 -177.8782 -179.9469 2.2246 -0.0025 -177.8309 179.9982 -0.0034 -2.0637 177.9347 -179.9969 -0.0027 -2.1137 177.8805 179.9991 0.0007 0.0049 -179.9935 179.9966 -0.005 -0.0019 179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11894 LenP2D= 36989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.99D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00251 0.00542 0.00929 0.01052 0.01223 0.01274 0.01293 0.01506 0.01591 0.01686 0.01955 0.02130 0.02138 0.02151 0.02155 0.02156 0.02157 0.02157 0.02167 0.03471 0.04577 0.04794 0.05193 0.05239 0.05470 0.05616 0.05729 0.05862 0.06157 0.06173 0.07268 0.07609 0.08952 0.09797 0.14625 0.14961 0.15464 0.15711 0.15994 0.16000 0.16011 0.16015 0.16026 0.16073 0.16090 0.16531 0.19261 0.20528 0.23215 0.23497 0.23594 0.23805 0.24500 0.24771 0.24883 0.24999 0.25000 0.25006 0.25139 0.25949 0.27931 0.28612 0.29169 0.29704 0.31080 0.31099 0.31394 0.33457 0.33552 0.33796 0.33851 0.34084 0.34118 0.34260 0.34444 0.34446 0.34728 0.35028 0.35129 0.35167 0.35368 0.36682 0.37255 0.38858 0.40717 0.42414 0.42453 0.43605 0.44607 0.46257 0.46388 0.46489 0.46804 0.47573 0.68708 0.88485 0.92766 0.92982 RFO step: Lambda=-1.26271148D-07. 1 2 0.00058245 0.00000021 0.00000015 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.57082 3.43425 3.43333 2.39098 2.35837 2.35951 2.70966 2.80437 2.68381 2.72181 2.68916 2.72131 2.92449 2.94515 2.94161 2.94182 2.87441 2.08453 2.08479 2.07551 2.07542 2.08987 2.08496 2.07781 2.07760 2.08982 2.08517 2.67782 2.67707 2.65562 2.06079 2.65553 2.06034 2.66096 2.66085 2.06380 2.02573 2.32126 1.93619 1.95169 2.15216 2.17933 1.81137 1.92924 1.93067 1.91734 1.91548 1.95452 2.00788 2.12101 2.15428 1.82007 1.94345 1.94643 1.94384 1.93950 1.87195 1.94499 1.83638 1.83593 1.95805 1.95838 1.92254 1.93743 1.89679 1.94662 1.88244 1.91101 1.88770 1.94574 1.93792 1.89472 1.91116 1.88917 1.88334 2.24904 2.17562 1.85852 2.21384 2.21113 1.85821 2.07677 2.09492 2.11138 2.06296 2.11439 2.10568 2.06199 2.11600 2.10503 2.06980 2.06813 2.14524 2.07020 2.06889 2.14407 2.04068 2.12134 2.12117 0.01771 -3.11735 -3.12588 0.02224 3.12732 1.02910 -1.06127 -0.01270 -2.11092 2.08189 0.00525 -3.13280 -3.13826 0.00687 -3.13584 0.00240 0.00169 3.13993 3.13568 -0.01026 -0.00178 3.13547 -2.52319 0.63432 0.61380 -2.51187 -0.01042 3.12423 -2.06526 1.06939 2.04293 -1.10560 -3.13388 1.09521 -1.08014 -1.07080 -3.12489 0.98295 1.08543 -0.96866 3.13918 0.96699 3.03448 -1.16924 -1.02166 1.04583 3.12530 3.12831 -1.08738 0.99209 1.18448 -0.95167 -3.01928 -3.11031 1.03672 -1.03089 -0.97604 -3.11219 1.10338 -3.13238 0.01354 -1.03443 2.11150 1.05155 -2.08571 -3.12591 -0.00284 -0.00039 3.12268 3.13373 -0.02730 0.00838 3.13053 3.14097 -0.00644 0.01781 -3.12960 3.13750 -0.01026 0.01522 -3.13254 3.13926 -0.00189 0.00383 -3.13733 3.14057 -0.00146 0.00479 -3.13724 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00010 -0.00002 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 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 -0.00011 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0.00003 0.00000 -0.00003 -0.00054 0.00013 -0.00116 -0.00050 -0.00017 -0.00009 -0.00013 0.00032 0.00040 0.00036 0.00004 0.00032 -0.00057 -0.00028 0.00040 0.00012 0.00022 -0.00005 -0.00042 0.00007 -0.00024 0.00025 -0.00003 0.00029 -0.00023 0.00009 0.00151 0.00081 0.00155 0.00085 0.00138 0.00068 -0.00033 -0.00035 -0.00035 -0.00026 -0.00028 -0.00028 -0.00018 -0.00021 -0.00021 -0.00085 -0.00081 -0.00071 -0.00068 -0.00064 -0.00054 -0.00072 -0.00068 -0.00058 -0.00074 -0.00056 -0.00068 -0.00102 -0.00084 -0.00096 -0.00097 -0.00079 -0.00091 0.00026 -0.00023 0.00016 -0.00034 0.00020 -0.00029 0.00014 0.00018 -0.00018 -0.00014 -0.00013 -0.00008 0.00020 0.00025 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00008 -0.00011 -0.00012 0.00000 -0.00009 0.00004 0.00012 -0.00001 0.00011 -0.00002 3.57103 3.43420 3.43329 2.39099 2.35833 2.35953 2.70980 2.80438 2.68378 2.72187 2.68913 2.72140 2.92457 2.94509 2.94161 2.94187 2.87443 2.08452 2.08475 2.07549 2.07543 2.08984 2.08492 2.07780 2.07764 2.08983 2.08507 2.67779 2.67710 2.65565 2.06078 2.65555 2.06031 2.66096 2.66083 2.06380 2.02585 2.32117 1.93617 1.95162 2.15234 2.17922 1.81115 1.92940 1.93065 1.91735 1.91549 1.95457 2.00812 2.12088 2.15416 1.82006 1.94338 1.94648 1.94381 1.93952 1.87199 1.94489 1.83645 1.83597 1.95805 1.95838 1.92254 1.93753 1.89671 1.94650 1.88245 1.91091 1.88788 1.94570 1.93795 1.89473 1.91102 1.88923 1.88342 2.24884 2.17576 1.85857 2.21372 2.21120 1.85826 2.07663 2.09508 2.11136 2.06299 2.11437 2.10568 2.06200 2.11604 2.10498 2.06981 2.06814 2.14522 2.07022 2.06890 2.14405 2.04071 2.12133 2.12115 0.01717 -3.11723 -3.12705 0.02174 3.12715 1.02902 -1.06140 -0.01239 -2.11052 2.08225 0.00529 -3.13248 -3.13883 0.00659 -3.13544 0.00253 0.00191 3.13988 3.13525 -0.01018 -0.00202 3.13573 -2.52322 0.63461 0.61357 -2.51178 -0.00891 3.12504 -2.06371 1.07024 2.04431 -1.10492 -3.13421 1.09487 -1.08049 -1.07105 -3.12516 0.98267 1.08524 -0.96886 3.13897 0.96614 3.03367 -1.16995 -1.02234 1.04519 3.12476 3.12760 -1.08806 0.99151 1.18374 -0.95223 -3.01996 -3.11133 1.03588 -1.03184 -0.97702 -3.11299 1.10247 -3.13212 0.01331 -1.03427 2.11116 1.05176 -2.08600 -3.12576 -0.00266 -0.00057 3.12254 3.13360 -0.02738 0.00858 3.13078 3.14099 -0.00642 0.01778 -3.12962 3.13747 -0.01032 0.01514 -3.13265 3.13914 -0.00189 0.00374 -3.13729 3.14069 -0.00147 0.00490 -3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.002612 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.851086e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 21 22 12 20 21 10 15 16 10 11 15 15 16 17 10 12 13 14 16 23 24 25 26 27 28 29 30 31 32 18 19 21 33 20 34 22 22 35 1.8896 1.8173 1.8168 1.2653 1.248 1.2486 1.4339 1.484 1.4202 1.4403 1.423 1.4401 1.5476 1.5585 1.5566 1.5567 1.5211 1.1031 1.1032 1.0983 1.0983 1.1059 1.1033 1.0995 1.0994 1.1059 1.1034 1.417 1.4166 1.4053 1.0905 1.4052 1.0903 1.4081 1.4081 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 15 15 16 10 10 10 12 12 13 4 4 7 7 7 7 16 16 23 1 1 1 9 9 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 7 6 6 8 8 8 18 17 17 21 17 17 20 2 2 19 3 3 18 20 20 21 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 15 16 17 17 12 13 14 13 14 14 7 9 9 16 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 8 8 8 11 11 18 19 19 21 33 33 20 34 34 19 22 22 18 22 22 21 35 35 116.0659 132.9987 110.9353 111.8234 123.3098 124.8664 103.784 110.5374 110.6193 109.8555 109.7491 111.9855 115.0431 121.5247 123.4311 104.2825 111.3514 111.5222 111.374 111.1254 107.2548 111.44 105.2168 105.1913 112.1878 112.2071 110.1534 111.0065 108.6778 111.533 107.8557 109.4929 108.1574 111.4826 111.0344 108.5597 109.5016 108.2412 107.9077 128.8605 124.6539 106.4853 126.8435 126.6886 106.4673 118.9903 120.0301 120.9732 118.199 121.1458 120.6466 118.1431 121.2379 120.6096 118.5906 118.4953 122.9132 118.6139 118.5389 122.8464 116.9222 121.5436 121.5343 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 11 15 15 10 10 10 15 15 15 10 10 11 11 16 16 17 17 15 15 17 17 15 15 16 16 12 12 13 13 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 7 7 23 23 24 24 8 8 19 19 8 8 18 18 17 17 33 33 17 17 34 34 2 2 19 19 3 3 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 4 9 4 9 16 23 24 16 23 24 5 8 5 8 5 7 5 7 6 11 6 11 18 19 18 19 4 7 4 7 4 7 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 8 6 8 6 8 21 33 21 33 20 34 20 34 3 22 3 22 2 22 2 22 21 35 21 35 20 35 20 1.0144 -178.6113 -179.1 1.2743 179.1825 58.9634 -60.8062 -0.7279 -120.947 119.2834 0.3008 -179.4962 -179.8093 0.3937 -179.6702 0.1377 0.0971 179.9049 179.661 -0.5877 -0.1019 179.6494 -144.5683 36.3438 35.1684 -143.9196 -0.5968 179.0054 -118.3306 61.2716 117.0514 -63.3463 -179.5583 62.7511 -61.8873 -61.3522 -179.0427 56.3189 62.1905 -55.5 179.8616 55.4044 173.8627 -66.9924 -58.5369 59.9214 179.0663 179.2392 -62.3025 56.8424 67.8657 -54.5266 -172.9919 -178.2078 59.3998 -59.0654 -55.9232 -178.3156 63.2192 -179.4723 0.7759 -59.2683 120.9798 60.2496 -119.5022 -179.1012 -0.1628 -0.0221 178.9162 179.5495 -1.5642 0.48 179.3662 179.9643 -0.3692 1.0204 -179.3131 179.7655 -0.5878 0.8719 -179.4813 179.8664 -0.1084 0.2193 -179.7555 179.9413 -0.0838 0.2746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.5203999999998 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.583911 0.000000 11.924751 5.397148 0.000000 4.405935 9.070401 9.558803 0.000000 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11.096527 2.616926 4.789529 7.313899 3.831855 6.022971 1.558509 2.444028 4.881152 0.000000 3.238019 8.002860 9.347664 3.517322 3.099701 6.563309 3.193028 4.774032 1.556635 2.551147 4.540134 2.549521 0.000000 3.246176 7.478463 9.827680 3.509763 3.101205 6.616781 3.212205 4.809687 1.556743 2.552500 4.570640 2.547947 2.580888 0.000000 6.075147 5.603940 6.482859 3.661417 1.247998 3.575915 1.420212 1.440321 3.264965 2.617375 2.392787 4.730659 3.423482 3.442719 0.000000 7.826840 6.485041 5.592145 4.112499 3.562070 1.248599 2.372696 1.423043 4.995552 3.718270 1.521072 6.160657 5.351849 5.396785 2.371385 0.000000 8.565451 4.093317 4.093913 5.922399 2.946100 3.000518 3.676902 1.440057 5.791287 5.061548 3.760250 7.264935 5.743077 5.779826 2.535032 2.538071 0.000000 9.747797 4.626171 2.778708 6.837682 4.227802 2.966018 4.696500 2.461663 6.957169 6.107406 4.454762 8.383828 6.796086 7.105984 3.732317 3.029710 1.417040 0.000000 8.658177 2.778778 4.627086 6.620371 2.919679 4.279868 4.365170 2.474378 6.046040 5.612742 4.768468 7.578840 5.988604 5.695755 3.036191 3.736143 1.416642 2.465986 0.000000 9.918679 1.817324 4.076862 8.014764 4.187098 5.215010 5.749847 3.744356 7.381202 7.003733 6.075864 8.927133 7.206647 6.978579 4.409249 4.903140 2.420651 2.808847 1.405246 0.000000 10.861260 4.076906 1.816837 8.191217 5.163678 4.231717 5.999691 3.736743 8.127354 7.397084 5.839174 9.604398 7.877261 8.142426 4.903623 4.402200 2.421740 1.405294 2.810249 2.400187 0.000000 10.977296 2.779784 2.779917 8.747937 5.190321 5.239169 6.483226 4.279343 8.352881 7.824828 6.567954 9.886054 8.095722 8.128967 5.220415 5.216032 2.839386 2.470622 2.471415 1.408118 1.408060 0.000000 6.794627 8.367153 7.375592 2.610132 4.314473 2.851414 2.147344 3.126207 4.247370 2.771041 1.103088 4.981775 4.687917 5.178678 3.153324 2.180248 4.465294 4.939113 5.597193 6.855144 6.344302 7.215550 0.000000 6.837637 7.996182 7.738344 2.623263 4.305019 2.852970 2.149562 3.113924 4.273276 2.786952 1.103223 5.017794 5.174709 4.738654 3.144248 2.177235 4.450223 5.176491 5.345418 6.652186 6.519124 7.195937 1.776472 0.000000 2.422050 10.048821 11.513015 2.580224 5.292667 7.423237 4.098421 6.322671 2.219929 2.716355 4.975562 1.098313 3.523534 2.782009 5.113574 6.325272 7.610848 8.758141 7.917333 9.292669 10.001278 10.280251 5.150804 4.866886 0.000000 2.421650 10.329306 11.228180 2.575610 5.293241 7.383294 4.082976 6.300588 2.220134 2.709092 4.948304 1.098264 2.790674 3.522550 5.102704 6.292608 7.589595 8.582177 8.066820 9.414052 9.850327 10.261765 4.802313 5.158753 1.801015 0.000000 3.612316 8.713047 9.446437 3.463367 3.789390 6.586624 3.443339 5.066083 2.209157 2.774360 4.564089 2.792350 1.105911 3.544110 3.871508 5.449710 6.095441 6.982538 6.549013 7.755820 8.120291 8.500087 4.446809 5.271842 3.816302 2.580484 0.000000 2.733664 8.437382 10.196646 4.391990 3.815978 7.632173 4.232634 5.744118 2.177252 3.495915 5.613938 2.766889 1.103313 2.826227 4.361839 6.410808 6.610196 7.698286 6.689656 7.836527 8.695802 8.794447 5.778703 6.194767 3.777393 3.096640 1.785663 0.000000 4.217555 6.997343 8.415922 4.015764 2.231958 6.086685 3.000118 4.080911 2.210992 2.872849 4.375083 3.520059 1.099529 2.825192 2.777375 4.885797 4.870056 5.922461 5.040285 6.197684 6.920258 7.077773 4.644408 5.133042 4.391200 3.818743 1.800978 1.783914 0.000000 4.217442 6.381431 8.959215 4.017034 2.234727 6.156007 3.029769 4.131264 2.210374 2.880935 4.418027 3.518269 2.817404 1.099420 2.807981 4.946075 4.920129 6.287100 4.686959 5.929475 7.230130 7.119804 5.156153 4.698500 3.814719 4.390248 3.837478 3.161071 2.615763 0.000000 3.638010 7.867178 10.227094 3.445919 3.779727 6.662198 3.461539 5.108263 2.209588 2.769744 4.603043 2.797765 3.544146 1.105886 3.886892 5.510024 6.139138 7.474188 6.073328 7.377818 8.538808 8.539090 5.282524 4.507940 2.579120 3.817034 4.393029 3.839592 3.839561 1.800967 0.000000 2.733783 7.946863 10.656385 4.380394 3.828645 7.682932 4.250060 5.781680 2.175888 3.495241 5.640127 2.755989 2.832088 1.103424 4.384858 6.453223 6.652467 7.987366 6.435960 7.636386 8.951718 8.837895 6.190261 5.827876 3.071725 3.771932 3.839334 2.629653 3.183116 1.784861 1.786323 0.000000 9.913869 5.716566 2.906522 6.663168 4.731901 2.432229 4.708191 2.698815 7.107250 6.096387 4.190749 8.435017 6.960292 7.459651 4.019173 2.776800 2.189923 1.090521 3.458061 3.899253 2.174040 3.453142 4.470124 4.934872 8.801096 8.506870 6.988068 7.934354 6.184117 6.756504 7.801220 8.391338 0.000000 7.913156 2.905483 5.717263 6.262629 2.400893 4.781812 4.103897 2.721140 5.426812 5.183743 4.767516 6.950385 5.477505 4.860769 2.789629 4.028344 2.190338 3.458552 1.090287 2.173410 3.900432 3.453233 5.681515 5.253366 7.252471 7.553997 6.185565 6.087289 4.577877 3.808771 5.221001 5.541053 4.367877 0.000000 11.954720 2.923448 2.923933 9.836792 6.184866 6.232279 7.569115 5.371453 9.380569 8.900303 7.654193 10.923062 9.074672 9.106950 6.289270 6.284073 3.931502 3.460330 3.460943 2.187358 2.187209 1.092117 8.289455 8.269065 11.328850 11.311026 9.488774 9.724638 8.032865 8.072641 9.526614 9.768145 4.354438 4.354122 0.000000 0.3979823 0.0925138 0.0795088 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11705 LenP2D= 36225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2254.69920379100 -2254.17734135037 0.521862440627 -2255.00150785762 -0.824166507252 -2255.23414952219 -0.232641664571 -2255.26501817784 -0.030868655642 -2255.27479873573 -0.009780557894 -2255.27552121475 -0.000722479023 -2255.27562552630 -0.000104311548 -2255.27563519120 -0.000009664898 -2255.27586280546 -0.000227614259 -2255.27586203834 0.000000767121 -2255.27586323157 -0.000001193236 -2255.27586347220 -0.000000240624 -2255.27586359748 -0.000000125277 -2255.27586360292 -0.000000005441 -2255.27586360328 -0.000000000364 -2255.27586360334 -0.000000000055 -2255.27586360332 0.000000000018 -2255.27586360 18 2.248975863075e+03 -9.708041950377e+03 3.010269595798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 983040000 MDV= 313550036 LenX= 313550036 LenY= 313476695 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08970213e-01 1.42782286e-01 2.02117947e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 17 8 8 8 7 7 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 0.012961482 -0.035741924 -0.006713906 -0.004847061 -0.039436039 0.011549797 -0.032238329 0.021633748 -0.013868856 0.008016568 0.044649169 0.007583428 -0.018552593 -0.027793569 -0.002460508 -0.037438921 0.023916546 0.004299291 -0.004875710 -0.002688515 0.000476623 -0.018402094 -0.004435636 -0.000422079 -0.009841406 -0.011852725 -0.002035092 -0.002432417 -0.036062398 -0.005417081 0.005720607 -0.000808099 0.000173237 -0.007890697 0.031815541 0.005943557 0.019454114 -0.008441476 -0.034764614 0.017521145 -0.018685607 0.027364198 0.025842256 0.008909675 -0.003665892 0.020802444 0.015921602 0.005556839 0.003169063 -0.002239406 -0.000875782 -0.000244754 0.018793687 -0.010171314 0.012237825 -0.012727866 0.011391680 0.004923012 0.034568752 -0.010696370 0.028484110 -0.018654476 0.013007902 -0.017714354 -0.008451378 -0.001126950 0.000672747 0.009287032 -0.000860648 -0.000063884 0.008835747 0.003546460 -0.001616384 0.001538908 0.003254560 -0.001835765 0.002700275 -0.002332520 0.008691171 0.000874779 -0.002950614 -0.004190070 0.000568438 0.002722961 -0.006369159 0.000434755 0.003375295 -0.006189171 0.002028982 -0.002391310 0.008167421 -0.000418763 0.003116559 -0.003797278 0.000992328 -0.002639559 0.001759838 0.004326219 0.001222850 0.004381534 -0.001329818 -0.000919096 -0.004265291 -0.002028488 -0.000273047 0.044649169 0.014584178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2255.32409827960 -2255.32411529037 -0.000017010768 -2255.32411519954 0.000000090830 -2255.32411538244 -0.000000182908 -2255.32411541414 -0.000000031698 -2255.32411541982 -0.000000005683 -2255.32411542018 -0.000000000355 -2255.32411542017 0.000000000007 -2255.32411542021 -0.000000000042 -2255.32411542 9 2.247384673261e+03 -9.585839806818e+03 2.950197508122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 983040000 MDV= 313550036 LenX= 313550036 LenY= 313476695 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723730 -100.723409 -100.692202 -18.801406 -18.798350 -18.790293 -14.107760 -14.102274 -10.092265 -10.062122 -10.054543 -10.000720 -9.997553 -9.997436 -9.991205 -9.963183 -9.962328 -9.951141 -9.948754 -9.948477 -9.901034 -9.900457 -9.202697 -9.202374 -9.171006 -7.028693 -7.028378 -7.014636 -7.014314 -7.014211 -7.013876 -6.996617 -6.983316 -6.982853 -1.040324 -1.008918 -1.004752 -0.944287 -0.894051 -0.845798 -0.810818 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|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 0.74383 1.22404 0.97412 1.01174 1.08215 0.92630 1.79556 1.78956 1.80239 0.22828 0.22875 0.22788 0.82700 0.75096 0.91282 0.86116 0.71553 0.97208 0.74384 1.22401 0.97478 1.01006 1.09128 0.92964 1.80278 1.78452 1.80005 0.22715 0.22874 0.22786 0.92547 0.69132 0.88533 0.95128 0.61328 0.92329 0.74384 1.22401 0.97478 1.01006 1.09143 0.92964 1.79132 1.79697 1.79906 0.22810 0.22769 0.22793 0.77897 0.85052 0.87279 0.73550 0.84604 0.90451 1.13253 0.85914 0.97412 0.87727 1.24990 1.12176 1.00103 0.38420 0.26698 0.36728 1.13252 0.85913 0.97531 0.86423 1.30802 1.03108 1.04491 0.41053 0.21051 0.37463 1.13255 0.85911 0.98038 0.85674 1.20634 1.15260 1.01147 0.31893 0.30222 0.35310 1.15924 0.83092 0.82422 0.72983 0.96628 0.95804 1.15075 0.11569 0.08166 0.42370 1.15921 0.83095 0.82293 0.75878 0.96618 0.98482 1.13347 0.16140 0.10021 0.44896 1.17440 0.81392 0.72741 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-0.04177 -0.01298 0.19192 1.17435 0.81404 0.75195 0.53847 0.94260 0.87933 0.80488 0.15294 0.02573 0.16366 0.50156 0.20179 0.50135 0.20004 0.51021 0.20474 0.51025 0.20472 0.50977 0.28133 0.50559 0.24636 0.50788 0.21632 0.50802 0.21871 0.50978 0.28074 0.50552 0.24642 0.50553 0.19131 0.50576 0.19434 0.50602 0.20607 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 Cl Cl Cl O O O N N 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 -0.074132 -0.034673 -0.033156 -0.234213 -0.210872 -0.173446 -0.240328 -0.366900 0.191827 0.242067 -0.472955 -0.618514 -0.713159 -0.712731 0.273485 0.163343 0.531491 -0.322925 -0.319323 -0.072097 -0.074713 -0.247958 0.296650 0.298614 0.285052 0.285030 0.208905 0.248050 0.275799 0.273270 0.209478 0.248062 0.303163 0.299900 0.287908 0.00000 -3.42454266e-02 2.28632432e-01 4.93498165e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0870 0.5811 0.1254 0.6008 -171.8445 -161.6402 -146.9216 8.5037 2.4801 -3.7139 -11.7091 -1.5048 13.2139 8.5037 2.4801 -3.7139 -72.5129 64.1335 17.7055 29.9340 29.0045 12.5897 39.2494 31.9332 -5.5115 -5.9883 -13641.2162 -2773.3788 -656.0501 587.6338 98.6618 243.9706 79.9012 36.8239 120.7929 -2746.4667 -2252.7139 -546.8786 13.5016 34.7773 81.7082 0 -2255.3241154 3.748E-9 2.223E-5 -8.705403,-1.1187861,9.8241891,6.3223111,1.8438699,-2.7612056 C01 [X(C14H13Cl3N2O3)] -0.0342454 0.2286324 0.0493498 @ 0.000019191 -0.000041300 -0.000017895 0.000005423 0.000021663 -0.000008774 0.000015389 -0.000013264 0.000013357 0.000040082 -0.000020455 -0.000046814 0.000047984 0.000036959 0.000020336 -0.000017781 -0.000005663 -0.000002956 -0.000033060 -0.000040207 0.000019592 0.000005675 0.000036810 0.000000835 0.000019076 -0.000036687 -0.000050399 0.000023977 0.000048525 0.000073394 -0.000011075 0.000018844 0.000029093 -0.000027860 0.000053817 0.000039172 0.000014106 -0.000022552 -0.000020165 0.000000097 -0.000020281 -0.000000087 -0.000000847 -0.000010204 -0.000031714 0.000026957 -0.000023100 -0.000000895 -0.000030105 -0.000007806 -0.000007134 0.000027742 0.000008343 0.000017304 0.000008228 -0.000004724 0.000006743 -0.000017197 -0.000044061 0.000015156 -0.000049793 0.000006244 -0.000009964 0.000014191 0.000008058 -0.000005604 -0.000006874 -0.000009934 -0.000003080 -0.000005425 -0.000007125 -0.000013083 -0.000013615 0.000005920 -0.000012901 -0.000005832 0.000007608 -0.000004514 -0.000021323 -0.000008249 -0.000002678 0.000012363 0.000017440 0.000009606 0.000015552 0.000022111 -0.000005069 -0.000010301 0.000001501 0.000001107 -0.000004833 -0.000002280 0.000000034 -0.000025322 0.000026177 -0.000007142 0.000000851 -0.000004903 0.000003502 -0.000015345 0.000002262 -0.000000037 -0.000000300 0.000000515 0.000001675 350.5203999999998 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000176528 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H13Cl3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.5203999999998 0 1 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19035.inp" -scrdir="/scratch/" chk=000176528-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 000176528 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 35 35 35 16 16 16 14 14 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 34.9688527 15.9949146 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 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 3 0 0 0 2 2 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 (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| 0.000179 0.000051 0.025045 0.007233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.457099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.9335483288 270 616 270 93 93 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 35 35 35 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 0 350.5203999999998 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.437227 0.000000 12.416108 5.549239 0.000000 4.505906 9.161659 9.514114 0.000000 5.788971 5.070197 6.840497 4.395829 0.000000 9.026333 6.892193 5.101804 5.094241 4.714647 0.000000 5.455599 6.969509 7.438986 2.278779 2.408035 3.589439 0.000000 7.472224 5.250787 5.237143 4.499397 2.382483 2.390589 2.291825 0.000000 2.855249 8.173374 9.670414 2.458347 3.231633 6.214535 2.626048 4.631282 0.000000 4.182471 8.065099 8.838079 1.265253 3.182058 4.874429 1.433889 3.712426 1.547574 0.000000 6.657363 7.507101 7.058529 2.628285 3.609891 2.478324 1.484006 2.359211 3.939889 2.475546 0.000000 1.889598 9.703757 11.096527 2.616925 4.789530 7.313898 3.831855 6.022970 1.558508 2.444028 4.881151 0.000000 3.238019 8.002860 9.347664 3.517321 3.099701 6.563309 3.193028 4.774032 1.556634 2.551147 4.540133 2.549521 0.000000 3.246176 7.478463 9.827680 3.509762 3.101206 6.616781 3.212205 4.809687 1.556744 2.552499 4.570639 2.547947 2.580888 0.000000 6.075147 5.603939 6.482859 3.661417 1.247998 3.575915 1.420213 1.440321 3.264965 2.617375 2.392787 4.730658 3.423482 3.442718 0.000000 7.826839 6.485040 5.592145 4.112499 3.562070 1.248600 2.372696 1.423043 4.995552 3.718269 1.521072 6.160657 5.351849 5.396785 2.371385 0.000000 8.565451 4.093317 4.093913 5.922399 2.946099 3.000519 3.676902 1.440058 5.791287 5.061549 3.760250 7.264935 5.743077 5.779826 2.535032 2.538071 0.000000 9.747797 4.626170 2.778708 6.837682 4.227802 2.966019 4.696500 2.461663 6.957169 6.107406 4.454763 8.383828 6.796086 7.105984 3.732317 3.029710 1.417040 0.000000 8.658177 2.778777 4.627086 6.620372 2.919678 4.279868 4.365171 2.474378 6.046040 5.612742 4.768469 7.578840 5.988605 5.695755 3.036192 3.736143 1.416643 2.465986 0.000000 9.918679 1.817324 4.076862 8.014765 4.187097 5.215010 5.749847 3.744356 7.381202 7.003733 6.075864 8.927133 7.206648 6.978579 4.409249 4.903140 2.420651 2.808846 1.405246 0.000000 10.861259 4.076906 1.816838 8.191217 5.163677 4.231717 5.999691 3.736743 8.127354 7.397084 5.839174 9.604398 7.877261 8.142426 4.903623 4.402200 2.421740 1.405293 2.810249 2.400187 0.000000 10.977296 2.779784 2.779918 8.747937 5.190321 5.239169 6.483227 4.279343 8.352880 7.824828 6.567955 9.886054 8.095722 8.128966 5.220415 5.216032 2.839386 2.470622 2.471415 1.408118 1.408061 0.000000 6.794627 8.367152 7.375592 2.610133 4.314473 2.851414 2.147344 3.126207 4.247370 2.771041 1.103088 4.981774 4.687916 5.178677 3.153324 2.180247 4.465294 4.939112 5.597192 6.855144 6.344301 7.215550 0.000000 6.837638 7.996182 7.738344 2.623263 4.305020 2.852970 2.149562 3.113925 4.273276 2.786952 1.103222 5.017794 5.174709 4.738654 3.144248 2.177236 4.450224 5.176492 5.345419 6.652187 6.519124 7.195937 1.776471 0.000000 2.422050 10.048821 11.513015 2.580224 5.292667 7.423237 4.098421 6.322671 2.219929 2.716355 4.975562 1.098313 3.523533 2.782009 5.113574 6.325272 7.610848 8.758141 7.917333 9.292669 10.001278 10.280250 5.150804 4.866886 0.000000 2.421650 10.329306 11.228180 2.575610 5.293242 7.383294 4.082976 6.300588 2.220133 2.709093 4.948304 1.098264 2.790674 3.522550 5.102704 6.292608 7.589596 8.582177 8.066821 9.414053 9.850327 10.261765 4.802314 5.158753 1.801015 0.000000 3.612316 8.713047 9.446437 3.463366 3.789390 6.586624 3.443338 5.066083 2.209156 2.774360 4.564089 2.792350 1.105910 3.544110 3.871508 5.449709 6.095441 6.982539 6.549013 7.755820 8.120291 8.500087 4.446809 5.271842 3.816301 2.580484 0.000000 2.733664 8.437382 10.196646 4.391990 3.815978 7.632173 4.232634 5.744118 2.177252 3.495915 5.613939 2.766890 1.103313 2.826227 4.361839 6.410808 6.610196 7.698286 6.689657 7.836527 8.695803 8.794447 5.778703 6.194767 3.777393 3.096640 1.785664 0.000000 4.217555 6.997343 8.415921 4.015764 2.231958 6.086685 3.000118 4.080911 2.210993 2.872849 4.375083 3.520059 1.099529 2.825192 2.777375 4.885797 4.870056 5.922461 5.040285 6.197684 6.920257 7.077773 4.644407 5.133042 4.391201 3.818743 1.800978 1.783915 0.000000 4.217442 6.381431 8.959215 4.017033 2.234728 6.156007 3.029770 4.131263 2.210374 2.880934 4.418026 3.518269 2.817404 1.099420 2.807981 4.946074 4.920129 6.287101 4.686959 5.929476 7.230131 7.119804 5.156153 4.698500 3.814719 4.390248 3.837478 3.161071 2.615763 0.000000 3.638010 7.867178 10.227094 3.445919 3.779728 6.662198 3.461540 5.108263 2.209589 2.769744 4.603042 2.797765 3.544146 1.105886 3.886893 5.510024 6.139138 7.474188 6.073329 7.377818 8.538808 8.539090 5.282524 4.507940 2.579120 3.817034 4.393029 3.839592 3.839562 1.800967 0.000000 2.733782 7.946864 10.656385 4.380393 3.828646 7.682932 4.250060 5.781680 2.175888 3.495241 5.640126 2.755989 2.832088 1.103424 4.384858 6.453222 6.652468 7.987367 6.435960 7.636386 8.951718 8.837895 6.190260 5.827876 3.071724 3.771931 3.839334 2.629653 3.183117 1.784861 1.786323 0.000000 9.913869 5.716566 2.906521 6.663169 4.731901 2.432230 4.708191 2.698815 7.107250 6.096388 4.190749 8.435017 6.960293 7.459651 4.019174 2.776800 2.189923 1.090521 3.458061 3.899253 2.174039 3.453142 4.470124 4.934872 8.801096 8.506870 6.988068 7.934355 6.184117 6.756505 7.801221 8.391339 0.000000 7.913156 2.905482 5.717264 6.262630 2.400893 4.781813 4.103897 2.721140 5.426813 5.183743 4.767516 6.950385 5.477506 4.860769 2.789629 4.028344 2.190338 3.458552 1.090287 2.173410 3.900432 3.453233 5.681515 5.253367 7.252471 7.553997 6.185566 6.087289 4.577877 3.808771 5.221001 5.541054 4.367877 0.000000 11.954720 2.923448 2.923933 9.836792 6.184865 6.232279 7.569115 5.371453 9.380569 8.900303 7.654193 10.923061 9.074672 9.106950 6.289270 6.284073 3.931502 3.460330 3.460942 2.187358 2.187209 1.092116 8.289454 8.269065 11.328850 11.311026 9.488774 9.724637 8.032865 8.072642 9.526614 9.768145 4.354438 4.354122 0.000000 C14H13Cl3N2O3 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 0 350.5203999999998 AuxInfo=1/0/N:13,14,22,18,19,11,12,21,20,17,16,10,15,9,1,3,2,7,8,6,4,5/E:(1,2)(4,5)(8,9)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1/rA:35ClClClO1O1O1NNCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s7s9;s7;s1s9;s9;s9;s5s7s8;s6s8s11;s8;s17;s17;s2s19;s3s18;s20s21;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3979824 0.0925138 0.0795088 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= 14535 NPrTT= 72129 LenC2= 11705 LenP2D= 36225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2254.77152706206 -2254.09248938178 0.679037680279 -2254.89304460984 -0.800555228057 -2255.29464225082 -0.401597640984 -2255.31373196271 -0.019089711889 -2255.32225012492 -0.008518162208 -2255.32358974747 -0.001339622554 -2255.32385013579 -0.000260388319 -2255.32388291140 -0.000032775607 -2255.32388661437 -0.000003702973 -2255.32410281467 -0.000216200301 -2255.32410200510 0.000000809573 -2255.32410321427 -0.000001209166 -2255.32410332046 -0.000000106191 -2255.32410335257 -0.000000032107 -2255.32410335456 -0.000000001990 -2255.32410335490 -0.000000000344 -2255.32410335491 -0.000000000009 -2255.32410335495 -0.000000000042 -2255.32410335 19 2.247384852650e+03 -9.585840346013e+03 2.950197841679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211182. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.54D+02 8.30D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.18D+02 3.40D+00. 105 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.44D-01 1.38D-01. 105 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.13D-03 3.70D-03. 90 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.13D-07 3.82D-05. 19 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.03D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.39D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.410 3.731 221.965 -12.175 -3.096 117.674 438.445 7.939 473.003 -31.538 4.254 196.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3457.600S 2017-09-20T19:56:23.000+02:00 -100.72372 -100.72340 -100.69222 -18.80140 -18.79836 -18.79030 -14.10776 -14.10227 -10.09226 -10.06213 -10.05455 -10.00071 -9.99754 -9.99743 -9.99122 -9.96318 -9.96233 -9.95113 -9.94874 -9.94847 -9.90103 -9.90045 -9.20269 -9.20236 -9.17102 -7.02868 -7.02837 -7.01463 -7.01431 -7.01420 -7.01387 -6.99663 -6.98333 -6.98287 -1.04032 -1.00892 -1.00475 -0.94428 -0.89405 -0.84579 -0.81081 -0.79371 -0.77800 -0.74442 -0.72603 -0.71131 -0.69808 -0.66424 -0.63883 -0.62559 -0.62422 -0.59041 -0.56560 -0.56254 -0.51457 -0.50567 -0.50069 -0.48677 -0.46848 -0.45977 -0.45113 -0.43679 -0.43151 -0.42490 -0.42003 -0.41559 -0.41347 -0.40970 -0.40488 -0.39884 -0.38731 -0.37823 -0.37235 -0.36442 -0.36302 -0.34907 -0.34652 -0.34185 -0.33246 -0.32625 -0.32093 -0.31934 -0.29219 -0.28613 -0.28383 -0.28181 -0.27774 -0.26062 -0.25860 -0.25527 -0.25097 -0.24709 -0.24284 -0.11370 -0.09718 -0.07371 -0.06796 -0.05406 -0.03008 -0.02648 -0.00928 0.03722 0.04658 0.05997 0.08138 0.08415 0.09117 0.10193 0.10450 0.10772 0.10985 0.12240 0.12542 0.12730 0.13741 0.13929 0.14029 0.15252 0.15910 0.16134 0.16886 0.17118 0.17669 0.18498 0.18822 0.20646 0.21082 0.21741 0.21820 0.23042 0.24056 0.25451 0.25805 0.26054 0.26742 0.27250 0.27834 0.28022 0.28508 0.29330 0.30326 0.30575 0.31497 0.32666 0.32733 0.33260 0.33682 0.33986 0.34997 0.35103 0.35587 0.37131 0.37607 0.38151 0.38583 0.39137 0.39754 0.40058 0.41550 0.41896 0.42680 0.44260 0.44932 0.45827 0.46441 0.47416 0.48670 0.49462 0.50044 0.52087 0.52851 0.54481 0.55795 0.56752 0.57699 0.58329 0.60336 0.61402 0.62290 0.62756 0.64061 0.65345 0.66186 0.67208 0.67730 0.68196 0.68570 0.71245 0.71689 0.72799 0.74489 0.75009 0.75898 0.76726 0.78717 0.79666 0.81935 0.82748 0.84813 0.86285 0.87658 0.88191 0.90107 0.91217 0.92047 0.94957 0.95952 0.96261 0.97682 0.98572 1.00892 1.01299 1.03044 1.05788 1.06582 1.06782 1.10900 1.11309 1.13335 1.13807 1.15995 1.16167 1.19355 1.21491 1.24123 1.25335 1.26431 1.29971 1.31694 1.34190 1.37696 1.40044 1.49859 1.64647 1.65594 1.69719 5.85124 5.86126 5.88008 5.88818 5.89338 5.89951 5.90902 5.91790 5.93362 8.71903 8.76129 8.84145 22.23784 22.33835 22.38862 22.39348 22.48634 22.51106 22.53653 22.55427 22.62005 22.62238 22.63286 22.65249 22.65724 22.74075 31.44103 31.49095 41.50159 41.50423 41.52436 217.60063 217.65690 217.75310 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 Cl Cl Cl O O O N N 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 -0.074104 -0.034647 -0.033163 -0.234235 -0.210937 -0.173388 -0.240310 -0.366872 0.192040 0.242087 -0.473391 -0.618576 -0.713143 -0.712725 0.273548 0.163344 0.531578 -0.322912 -0.319348 -0.072130 -0.074718 -0.247920 0.296756 0.298732 0.285063 0.285033 0.208910 0.248025 0.275765 0.273231 0.209472 0.248024 0.303123 0.299896 0.287892 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 Cl Cl Cl O O O N N C C C C C C C C C C C C C C -0.074104 -0.034647 -0.033163 -0.234235 -0.210937 -0.173388 -0.240310 -0.366872 0.192040 0.242087 0.122096 -0.048480 0.019557 0.018003 0.273548 0.163344 0.531578 -0.019789 -0.019452 -0.072130 -0.074718 0.039972 0.00000 -4.58980120e-02 -2.19321489e-01 -7.55726213e-02 2.84410153e+02 3.73119841e+00 2.21965404e+02 -1.21745543e+01 -3.09648434e+00 1.17673978e+02 -5.0865 -2.9454 -0.0026 -0.0025 -0.0016 2.1397 15.7180 32.3095 38.5773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6921 32.2711 38.5760 47.4529 93.3711 105.6136 108.4419 117.2277 133.5219 147.0733 161.9841 187.3884 195.4037 200.6466 219.3801 227.9970 247.9829 253.3823 262.0861 286.5998 292.6517 311.3816 336.4611 363.3539 372.1929 383.7255 411.5367 451.3297 482.4062 510.0380 512.8994 542.5745 571.8240 588.6889 608.1754 661.7550 676.7388 699.7488 712.3339 724.8540 727.5803 759.4443 800.2445 846.7652 863.3890 872.3166 876.2405 878.3442 948.8887 969.3891 970.0443 983.3893 985.7254 1010.3723 1017.9403 1084.8830 1092.9673 1114.5534 1115.4075 1157.6719 1166.9269 1170.2611 1196.5229 1225.2779 1241.0291 1246.8916 1267.0524 1282.8159 1318.9358 1338.3218 1376.5954 1379.2240 1398.0291 1421.4828 1439.6671 1443.8629 1450.3270 1462.1909 1482.1381 1483.9428 1500.8780 1554.5091 1569.6549 1598.3264 1657.2728 1707.0344 2992.9802 2994.6889 3034.8575 3074.6968 3085.9479 3089.5367 3089.5593 3126.3725 3129.2516 3161.8910 3189.8806 3206.1190 3208.5076 12.9537 6.6260 9.8834 12.9775 5.1793 5.4557 3.5381 5.7540 6.6695 13.6063 7.2723 1.5429 5.7188 4.6328 10.4103 1.0729 2.0746 5.9897 5.7196 7.5291 3.8181 4.9338 2.9051 11.6741 2.1542 12.1637 8.4708 5.3452 5.2507 5.1187 5.2222 4.0657 6.4495 4.4336 7.9795 2.7361 3.9332 6.0423 8.7920 7.7344 6.8356 10.7556 5.9227 3.3072 1.5800 1.3827 1.5013 1.5753 1.4445 4.5258 2.2237 5.2926 2.0192 4.3870 1.2945 1.4294 2.1927 1.8092 2.9172 4.5683 2.5242 1.1453 5.6195 3.1066 1.8294 2.7278 1.2149 1.4314 2.1768 4.1657 10.5067 1.1692 1.1972 2.9389 1.1014 2.4560 1.2482 1.0452 1.0604 1.0505 1.0550 11.7467 7.5341 7.1440 11.4448 12.5075 1.0377 1.0385 1.0601 1.0569 1.0986 1.0987 1.1021 1.0989 1.0982 1.1114 1.0940 1.0932 1.0937 0.0019 0.0041 0.0087 0.0172 0.0266 0.0359 0.0245 0.0466 0.0701 0.1734 0.1124 0.0319 0.1287 0.1099 0.2952 0.0329 0.0752 0.2266 0.2315 0.3644 0.1927 0.2818 0.1938 0.9081 0.1758 1.0553 0.8453 0.6415 0.7199 0.7845 0.8094 0.7052 1.2425 0.9053 1.7389 0.7059 1.0613 1.7431 2.6285 2.3943 2.1320 3.6549 2.2347 1.3971 0.6939 0.6199 0.6792 0.7161 0.7663 2.5058 1.2328 3.0156 1.1559 2.6386 0.7903 0.9912 1.5433 1.3241 2.1384 3.6073 2.0252 0.9241 4.7401 2.7479 1.6601 2.4987 1.1491 1.3879 2.2311 4.3961 11.7309 1.3104 1.3786 3.4988 1.3450 3.0167 1.5469 1.3167 1.3725 1.3629 1.4002 16.7245 10.9368 10.7528 18.5202 21.4736 5.4770 5.4874 5.7527 5.8872 6.1640 6.1787 6.1980 6.3282 6.3362 6.5464 6.5587 6.6207 6.6340 0.0432 0.1067 0.0593 0.0980 0.0805 1.2084 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