Gaussian 09 GINC-KIMIK2028 CBGUSER 000290537 EM64L-G09RevD.01 12-Apr-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 386.01799999999974 0 1 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24168.inp" -scrdir="/scratch/" chk=000290537.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 000290537 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 14 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 7 8 8 9 9 10 10 13 13 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 11 12 19 24 11 14 12 14 8 9 10 11 12 15 25 16 26 17 20 21 18 19 27 19 28 18 29 30 22 31 23 32 24 33 24 34 1.711 1.7116 1.725 1.7245 1.3533 1.3777 1.3547 1.3761 1.4711 1.4045 1.4045 1.4127 1.4108 1.3966 1.0902 1.3966 1.0902 1.4695 1.406 1.4081 1.4668 1.3972 1.0903 1.3972 1.0903 1.3437 1.1004 1.0976 1.3968 1.091 1.3953 1.091 1.3965 1.0904 1.3979 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 8 9 7 7 11 7 7 15 7 7 16 1 1 5 2 2 6 17 17 20 5 5 6 9 9 19 10 10 19 13 13 18 14 14 17 3 3 15 13 13 22 13 13 23 20 20 24 21 21 24 4 4 22 5 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 22 22 22 23 23 23 24 24 24 14 14 9 10 10 11 12 12 15 25 25 16 26 26 5 8 8 6 8 8 20 21 21 6 18 18 19 27 27 19 28 28 18 29 29 17 30 30 15 16 16 22 31 31 23 32 32 24 33 33 24 34 34 22 23 23 117.6721 117.6529 119.7969 119.8002 120.4029 122.4034 122.454 115.1426 119.9658 120.0729 119.9613 119.9658 120.0739 119.9603 117.3637 119.4272 123.2091 117.2353 119.5187 123.2461 121.3905 118.9753 119.6315 123.0773 116.9875 119.9352 118.7646 120.628 120.6075 118.7646 120.6281 120.6072 123.6011 115.3797 121.0168 123.133 114.3259 122.5396 118.9319 118.9318 122.1362 120.4153 120.0426 119.5397 120.4257 119.9873 119.5856 118.7642 120.6189 120.6168 118.7427 120.693 120.5642 119.0232 118.9595 122.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 14 14 12 12 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 25 25 7 7 26 26 20 20 21 21 17 17 21 21 17 17 20 20 5 5 6 6 9 9 27 27 10 10 28 28 13 13 29 29 13 13 31 31 13 13 32 32 20 20 33 33 21 21 34 34 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 14 14 12 12 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 1 8 6 18 2 8 5 18 11 12 11 12 15 25 15 25 16 26 16 26 1 5 1 5 2 6 2 6 19 27 19 27 19 28 19 28 18 29 18 29 22 31 22 31 23 32 23 32 17 30 17 30 3 16 3 16 3 15 3 15 14 30 14 30 24 33 24 33 24 34 24 34 4 23 4 23 4 22 4 22 179.9756 -0.0096 -0.0085 179.9219 179.988 -0.0037 0.0149 -179.9135 89.5182 -90.4729 -90.4758 89.5331 179.993 -0.0211 -0.013 179.9728 -179.9947 0.0138 0.0113 -179.9802 0.0428 -179.9724 -179.9655 0.0194 -0.0122 179.9793 179.9961 -0.0124 0.0038 179.9951 -179.982 0.0092 -0.0005 -179.9941 179.991 -0.0026 35.0676 -145.4949 -145.534 33.9035 179.6665 0.2241 0.272 -179.1704 179.9344 0.3823 -0.6565 179.7915 177.1876 -3.2432 -2.8796 176.6896 -179.9936 0.0072 0.0151 -179.9841 179.992 -0.0088 -0.0144 179.9847 179.9786 0.4443 0.5717 -178.9627 0.2004 -179.8356 179.6457 -0.3904 0.5537 -179.5602 -179.8925 -0.0063 179.8205 -0.3053 -0.1434 179.7308 179.8032 -0.071 -0.0831 -179.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 16290 NPrTT= 80730 LenC2= 11702 LenP2D= 35653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.00510 0.01201 0.01661 0.01770 0.01780 0.01846 0.01928 0.02043 0.02047 0.02062 0.02070 0.02073 0.02079 0.02088 0.02107 0.02111 0.02125 0.02127 0.02128 0.02130 0.02131 0.02133 0.02133 0.02138 0.02161 0.02253 0.02680 0.02798 0.03493 0.04303 0.14090 0.15213 0.15989 0.15998 0.15999 0.16001 0.16001 0.16006 0.16022 0.16149 0.16273 0.21533 0.21822 0.21998 0.22031 0.22853 0.22982 0.23147 0.23986 0.24234 0.24903 0.24978 0.25001 0.25008 0.25036 0.25065 0.26163 0.26364 0.27219 0.27644 0.28640 0.33010 0.33667 0.34001 0.34546 0.34702 0.34742 0.34774 0.34776 0.34780 0.34793 0.34801 0.34850 0.35501 0.36273 0.36630 0.41436 0.41717 0.41752 0.41799 0.43006 0.44078 0.45006 0.45176 0.45440 0.45696 0.46112 0.46230 0.46248 0.48324 0.48669 0.49353 0.51511 0.52036 0.56566 RFO step: Lambda=-2.32838893D-08. 1 2 0.00122986 0.00000076 0.00000048 0.00000012 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 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 3.44676 3.45069 3.44232 3.43748 2.52777 2.60162 2.51931 2.60320 2.81026 2.68222 2.68238 2.69982 2.70514 2.66583 2.06821 2.66583 2.06837 2.76836 2.69723 2.69430 2.75264 2.66135 2.06638 2.66136 2.06638 2.59349 2.07666 2.06851 2.65794 2.06875 2.66293 2.07154 2.66846 2.06683 2.66184 2.06619 2.05120 2.05360 2.10391 2.10364 2.07563 2.17047 2.16807 1.94465 2.10956 2.09337 2.08024 2.10961 2.09368 2.07988 2.01306 2.08083 2.18906 2.01555 2.07868 2.18870 2.15261 2.06987 2.06071 2.13913 2.04826 2.09580 2.07265 2.10657 2.10397 2.07256 2.10651 2.10411 2.21357 2.03602 2.03360 2.14683 1.99287 2.14348 2.07828 2.07857 2.12633 2.11418 2.09825 2.07076 2.12095 2.08181 2.08042 2.07603 2.10887 2.09829 2.06918 2.11090 2.10311 2.07750 2.08036 2.12532 3.11107 -0.00693 0.00461 -3.13629 3.11001 -0.00727 0.00213 -3.14017 1.05676 -2.08420 -2.08563 1.05660 3.13581 0.00096 -0.00499 -3.13985 3.13988 0.00359 -0.00250 -3.13879 0.02738 -3.13863 -3.11478 0.00239 0.02964 -3.13706 -3.11138 0.00510 0.00745 -3.13320 -3.14082 0.00171 0.00727 -3.13400 -3.13959 0.00234 -0.00091 3.14139 3.13996 -0.00093 3.14068 -0.00088 -0.00019 3.14144 -3.14057 0.00065 0.00033 3.14155 -3.13959 0.00293 0.00268 -3.13799 3.13980 -0.00253 -0.00273 3.13812 3.13610 -0.00475 -0.00582 3.13651 -3.14007 0.00052 0.00082 3.14141 -0.00008 3.14149 3.14148 -0.00014 -0.00019 3.14126 -3.14142 0.00003 3.14150 0.00022 -0.00006 -3.14135 -3.14137 -0.00009 0.00037 -3.14154 0.00001 0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00006 -0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00013 0.00008 -0.00002 -0.00005 0.00014 -0.00001 -0.00001 0.00002 0.00207 0.00212 0.00206 0.00211 0.00003 0.00003 0.00005 0.00004 -0.00002 -0.00009 -0.00003 -0.00010 -0.00010 -0.00005 -0.00014 -0.00009 -0.00015 0.00001 -0.00010 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00036 -0.00033 -0.00026 -0.00024 0.00002 -0.00001 -0.00007 -0.00010 0.00002 -0.00004 0.00011 0.00005 0.00003 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00005 0.00006 -0.00001 -0.00004 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00002 -0.00008 -0.00005 -0.00001 0.00001 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0.00002 0.00010 0.00007 0.00003 0.00017 0.00013 0.00006 -0.00005 -0.00004 -0.00015 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00013 -0.00002 0.00005 0.00011 -0.00011 -0.00005 -0.00004 -0.00004 0.00012 0.00012 -0.00003 0.00007 -0.00018 -0.00008 0.00003 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00007 0.00005 -0.00003 -0.00006 0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00011 0.00006 0.00001 -0.00004 0.00004 -0.00005 0.00007 -0.00003 -0.00009 0.00000 -0.00003 0.00006 0.00000 0.00004 -0.00017 -0.00017 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00007 0.00007 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00008 -0.00011 0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00007 -0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00009 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00005 0.00004 -0.00008 0.00000 0.00000 0.00002 0.00001 0.00016 0.00011 -0.00007 -0.00006 0.00224 0.00217 0.00217 0.00210 -0.00002 -0.00004 0.00005 0.00003 0.00006 0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00009 -0.00004 -0.00014 -0.00010 -0.00003 -0.00006 -0.00001 -0.00004 -0.00004 0.00002 -0.00005 0.00001 -0.00031 -0.00023 -0.00037 -0.00029 -0.00002 -0.00005 0.00005 0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00008 0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00009 -0.00008 0.00000 -0.00005 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00001 0.00004 3.44676 3.45073 3.44214 3.43732 2.52778 2.60163 2.51931 2.60322 2.81030 2.68222 2.68235 2.69979 2.70507 2.66584 2.06821 2.66583 2.06838 2.76831 2.69724 2.69431 2.75262 2.66137 2.06639 2.66137 2.06639 2.59351 2.07666 2.06851 2.65792 2.06875 2.66292 2.07154 2.66849 2.06684 2.66187 2.06620 2.05117 2.05354 2.10384 2.10371 2.07563 2.17046 2.16804 1.94468 2.10956 2.09337 2.08024 2.10959 2.09370 2.07988 2.01311 2.08079 2.18905 2.01563 2.07857 2.18873 2.15263 2.06988 2.06068 2.13917 2.04824 2.09577 2.07269 2.10655 2.10394 2.07263 2.10648 2.10408 2.21358 2.03605 2.03356 2.14680 1.99289 2.14349 2.07834 2.07861 2.12624 2.11418 2.09826 2.07074 2.12097 2.08181 2.08040 2.07608 2.10884 2.09827 2.06923 2.11087 2.10308 2.07755 2.08040 2.12524 3.11108 -0.00694 0.00462 -3.13629 3.11017 -0.00716 0.00206 -3.14023 1.05900 -2.08202 -2.08346 1.05870 3.13580 0.00092 -0.00494 -3.13982 3.13993 0.00365 -0.00251 -3.13879 0.02736 -3.13865 -3.11475 0.00243 0.02956 -3.13710 -3.11153 0.00500 0.00742 -3.13326 -3.14083 0.00167 0.00722 -3.13398 -3.13964 0.00235 -0.00121 3.14116 3.13959 -0.00122 3.14066 -0.00093 -0.00014 3.14146 -3.14058 0.00068 0.00026 3.14152 -3.13954 0.00296 0.00272 -3.13796 3.13975 -0.00256 -0.00275 3.13812 3.13618 -0.00469 -0.00580 3.13651 -3.14009 0.00052 0.00072 3.14133 -0.00008 3.14144 3.14151 -0.00015 -0.00016 3.14126 -3.14142 0.00000 3.14151 0.00019 -0.00001 -3.14133 -3.14140 -0.00007 0.00037 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005478 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.238988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 13 13 13 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 11 12 19 24 11 14 12 14 8 9 10 11 12 15 25 16 26 17 20 21 18 19 27 19 28 18 29 30 22 31 23 32 24 33 24 34 1.8239 1.826 1.8216 1.819 1.3376 1.3767 1.3332 1.3776 1.4871 1.4194 1.4195 1.4287 1.4315 1.4107 1.0944 1.4107 1.0945 1.465 1.4273 1.4258 1.4566 1.4083 1.0935 1.4083 1.0935 1.3724 1.0989 1.0946 1.4065 1.0947 1.4092 1.0962 1.4121 1.0937 1.4086 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 8 9 7 7 11 7 7 15 7 7 16 1 1 5 2 2 6 17 17 20 5 5 6 9 9 19 10 10 19 13 13 18 14 14 17 3 3 15 13 13 22 13 13 23 20 20 24 21 21 24 4 4 22 5 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 22 22 22 23 23 23 24 24 24 14 14 9 10 10 11 12 12 15 25 25 16 26 26 5 8 8 6 8 8 20 21 21 6 18 18 19 27 27 19 28 28 18 29 29 17 30 30 15 16 16 22 31 31 23 32 32 24 33 33 24 34 34 22 23 23 117.5249 117.6625 120.5453 120.5299 118.9248 124.3585 124.2212 111.4203 120.8686 119.9413 119.189 120.8716 119.9591 119.1686 115.34 119.2229 125.4237 115.4826 119.0996 125.4035 123.3352 118.5946 118.0701 122.5633 117.3564 120.0803 118.7541 120.6974 120.5484 118.7492 120.6941 120.5567 126.8281 116.6552 116.5168 123.0043 114.1832 122.8124 119.0769 119.0936 121.8295 121.1333 120.2207 118.6459 121.5217 119.2789 119.1994 118.9476 120.8295 120.2229 118.5554 120.9455 120.4991 119.0321 119.196 121.7718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 14 14 12 12 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 25 25 7 7 26 26 20 20 21 21 17 17 21 21 17 17 20 20 5 5 6 6 9 9 27 27 10 10 28 28 13 13 29 29 13 13 31 31 13 13 32 32 20 20 33 33 21 21 34 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 14 14 12 12 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 1 8 6 18 2 8 5 18 11 12 11 12 15 25 15 25 16 26 16 26 1 5 1 5 2 6 2 6 19 27 19 27 19 28 19 28 18 29 18 29 22 31 22 31 23 32 23 32 17 30 17 30 3 16 3 16 3 15 3 15 14 30 14 30 24 33 24 33 24 34 24 34 4 23 4 23 4 22 4 178.2514 -0.3973 0.2639 -179.6964 178.1906 -0.4168 0.1221 -179.9187 60.5478 -119.4157 -119.4978 60.5387 179.669 0.0547 -0.2862 -179.9004 179.9017 0.2055 -0.1431 -179.8394 1.5689 -179.8305 -178.4635 0.1371 1.6985 -179.7403 -178.2692 0.292 0.4271 -179.5191 -179.9558 0.098 0.4163 -179.5648 -179.8851 0.1338 -0.0519 179.9884 179.9063 -0.0534 179.9475 -0.0502 -0.0109 179.9913 -179.9417 0.0372 0.0188 179.9976 -179.8852 0.1678 0.1535 -179.7935 179.8971 -0.1451 -0.1566 179.8012 179.6854 -0.2724 -0.3334 179.7088 -179.9128 0.0297 0.047 179.9894 -0.0043 179.9942 179.9935 -0.0081 -0.0111 179.9807 -179.9899 0.0018 179.9949 0.0126 -0.0036 -179.9859 -179.9873 -0.005 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.01799999999974 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.402373 0.000000 6.503691 6.506499 0.000000 11.641831 11.141828 16.970200 0.000000 2.624399 4.468412 8.167396 9.144419 0.000000 4.468299 2.624315 8.168254 8.861021 2.420964 0.000000 3.051797 3.053644 4.495543 12.486345 3.780826 3.781346 0.000000 2.701534 2.701725 5.966689 11.021074 2.433405 2.433354 1.471147 0.000000 3.635393 3.652395 3.988369 13.239202 4.608688 4.614696 1.404465 2.488026 0.000000 3.649776 3.637392 3.988370 13.237181 4.614379 4.609722 1.404460 2.488062 2.437524 0.000000 1.710967 3.976238 6.828799 10.456914 1.353324 2.757583 2.527341 1.412710 3.383150 3.390365 0.000000 3.974467 1.711577 6.828233 10.215129 2.757135 1.354714 2.526289 1.410799 3.389517 3.382530 2.383209 0.000000 7.514143 6.722378 12.476371 4.505163 4.903511 4.358227 8.005312 6.549432 8.790777 8.774808 6.130197 5.711427 0.000000 3.902733 3.901513 8.733811 8.270760 1.377660 1.376131 4.238269 2.767122 5.084200 5.084700 2.336910 2.336546 3.842894 0.000000 4.592869 4.607260 2.694445 14.626708 5.929073 5.934033 2.425397 3.769556 1.396621 2.812821 4.645410 4.650000 10.166564 6.449618 0.000000 4.604280 4.595358 2.694440 14.624880 5.933508 5.930163 2.425395 3.769582 2.812819 1.396625 4.650678 4.644904 10.152719 6.450016 2.445678 0.000000 6.298207 5.303063 11.015372 5.974445 3.677155 2.889370 6.555477 5.109544 7.356774 7.336855 4.804047 4.242064 1.469539 2.472196 8.723490 8.706650 0.000000 5.043868 5.082623 10.200227 6.824747 2.425617 2.461697 5.704741 4.233641 6.516936 6.518346 3.662888 3.687384 2.480040 1.466837 7.893969 7.895140 1.343696 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2.922641 15.640919 6.596106 6.970027 3.454567 4.704372 2.181917 3.923323 5.330051 5.778795 11.063668 7.306540 1.093484 3.449515 9.644489 8.704445 2.178195 11.711531 11.979298 13.101969 13.346927 13.844031 2.502728 5.017822 0.000000 5.984611 4.913283 2.923194 15.417035 6.973678 6.588916 3.454652 4.704243 3.923423 2.181879 5.779686 5.327521 10.831661 7.304066 3.449569 1.093483 9.394568 8.708459 2.178284 11.703039 11.530922 13.073517 12.921900 13.616906 5.017837 2.502374 4.348485 0.000000 6.636818 4.570404 10.816717 6.647616 4.027821 2.506703 6.328243 4.946548 7.293004 6.941603 4.912929 3.793295 2.190469 2.667138 8.608071 8.312422 1.098921 2.106617 9.036221 3.499885 2.654075 4.658434 4.062055 4.859895 7.171423 6.522988 9.406726 8.926148 0.000000 5.016080 6.075498 10.861155 6.948411 2.547574 3.396356 6.258889 4.798533 6.990192 7.164038 3.882014 4.469950 2.854892 2.150886 8.386144 8.531624 2.170212 1.094610 9.049096 2.848048 4.255031 4.213683 5.278689 5.238635 6.633075 6.954961 9.060457 9.296421 3.107313 0.000000 7.132557 7.879420 13.052170 4.949224 4.750625 5.233473 8.433791 6.958963 9.169014 9.294215 6.086029 6.458438 2.192853 4.204295 10.571292 10.680084 2.797221 2.798779 11.236247 1.094733 3.446158 2.157093 3.929343 3.414867 8.768528 8.999837 11.225398 11.405159 3.877742 2.204150 0.000000 8.961407 6.532345 13.056697 4.958203 6.303681 4.856823 8.659374 7.311260 9.622011 9.188978 7.275876 6.090966 2.182479 4.987131 10.914876 10.535063 2.683397 4.055625 11.307184 3.441536 1.096212 3.922152 2.166708 3.415318 9.480923 8.684785 11.701664 11.071635 2.380801 4.749490 4.357355 0.000000 9.598661 10.040485 15.514470 2.917689 7.240856 7.494675 10.883741 9.400750 11.630840 11.704210 8.574780 8.781778 3.462161 6.611576 13.036781 13.102277 4.721807 5.163070 13.695086 2.179743 3.919588 1.093722 3.450196 2.178311 11.209351 11.344414 13.681604 13.791194 5.633102 4.693318 2.491939 5.015785 0.000000 11.035297 9.038555 15.532404 2.923072 8.352736 7.251041 11.072953 9.677556 12.004191 11.634952 9.467653 8.529702 3.466565 7.146850 13.330208 12.998628 4.668049 5.949531 13.767284 3.928063 2.183073 3.452339 1.093382 2.177821 11.787259 11.110494 14.087954 13.531254 4.744821 6.310528 5.022626 2.506265 4.348274 0.000000 0.5993042 0.0475486 0.0445836 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 16290 NPrTT= 80730 LenC2= 11636 LenP2D= 35253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2639.81747734191 -2639.86661649779 -0.049139155877 -2640.14249412634 -0.275877628550 -2640.10796920491 0.034524921430 -2640.20135206296 -0.093382858046 -2640.20829316527 -0.006941102309 -2640.20886005130 -0.000566886036 -2640.20893976116 -0.000079709855 -2640.20894612321 -0.000006362052 -2640.20899815456 -0.000052031350 -2640.20899770609 0.000000448464 -2640.20899805429 -0.000000348193 -2640.20899876607 -0.000000711787 -2640.20899880522 -0.000000039144 -2640.20899880801 -0.000000002794 -2640.20899880824 -0.000000000226 -2640.20899880822 0.000000000017 -2640.20899880828 -0.000000000060 -2640.20899881 18 2.632306005198e+03 -1.072771241765e+04 3.207317479713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.58492880e-02 2.05346514e-01 4.42528868e-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 17 17 17 17 7 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 0.023387701 -0.038741690 -0.005918360 0.015759297 0.042335144 0.006524127 0.045362820 0.004221374 0.000699436 -0.045322591 -0.004036578 -0.001004803 -0.000505923 -0.002122095 -0.000797899 0.002182259 0.002269745 0.000504956 -0.003628241 -0.000274122 -0.000150759 0.002729544 -0.001519085 -0.000206040 -0.002602903 0.000429079 -0.004701985 -0.002680465 -0.000915332 0.004601132 -0.035422590 0.031769240 0.004865617 -0.033381824 -0.036181282 -0.005520114 0.014962671 0.003347376 0.000461015 0.006333551 -0.001076996 0.000253791 0.001161259 0.001214755 -0.007516040 0.001049729 -0.001007868 0.007571153 -0.019266487 0.018422342 0.002642394 0.023991026 -0.016152712 -0.000652477 -0.021942956 -0.002036174 -0.000349767 0.000536496 -0.008778419 0.000942779 0.000421380 0.007098168 0.000733997 0.001873745 -0.008240840 0.002886979 -0.001210006 0.007302496 -0.003605766 0.020942516 0.002718134 -0.000078987 -0.001546083 0.000250031 -0.002693807 -0.001531059 -0.000535168 0.002683369 0.001939375 0.000440830 -0.001641012 0.001953418 -0.000065969 0.001722764 0.004686025 -0.002652348 -0.003466490 0.000289610 0.001734912 0.000118548 0.001485778 -0.001415064 0.001725788 0.001863953 0.002449503 -0.000773562 -0.001833566 -0.001572296 0.000963040 -0.002037460 0.001320911 -0.000823016 0.045362820 0.012687165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2640.23395214105 -2640.23402542439 -0.000073283342 -2640.23402557373 -0.000000149334 -2640.23402567717 -0.000000103442 -2640.23402578376 -0.000000106587 -2640.23402579057 -0.000000006812 -2640.23402579077 -0.000000000203 -2640.23402579087 -0.000000000096 -2640.23402579086 0.000000000004 -2640.23402579 9 2.631120542119e+03 -1.064996157694e+04 3.169063933071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723729 -100.723016 -100.717719 -100.712127 -14.040357 -14.039830 -10.031892 -10.030600 -10.013151 -9.986887 -9.981607 -9.975064 -9.949130 -9.945970 -9.939390 -9.938914 -9.938529 -9.937809 -9.937503 -9.935410 -9.935353 -9.934146 -9.934109 -9.931695 -9.202682 -9.201964 -9.196715 -9.191135 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74386 1.22398 0.97523 1.00922 1.09760 0.91439 1.79776 1.78786 1.80138 0.22733 0.22840 0.22761 0.86332 0.73449 0.90341 0.83302 0.66890 0.94911 0.74386 1.22398 0.97525 1.00916 1.09749 0.91451 1.80174 1.78392 1.80135 0.22695 0.22880 0.22762 0.91486 0.68316 0.90288 0.90481 0.60073 0.94949 0.74383 1.22402 0.97462 1.01035 1.08894 0.92799 1.78200 1.80219 1.80329 0.22887 0.22779 0.22727 0.65982 0.91148 0.93016 0.56417 0.97032 0.96915 0.74384 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28 29 30 31 32 33 34 Cl Cl Cl Cl N 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 0.013135 0.009446 -0.046270 -0.039638 0.056314 0.055405 0.349899 0.458316 -0.354947 -0.354584 -0.408878 -0.405820 0.513472 -0.016182 -0.203376 -0.203434 -0.282919 -0.310825 -0.106376 -0.361536 -0.385009 -0.216830 -0.219477 -0.111589 0.257609 0.257307 0.259989 0.259855 0.273028 0.260726 0.238694 0.244316 0.259468 0.260709 0.00000 -5.22114792e-01 1.59349752e-01 2.47122196e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3271 0.4050 0.0628 1.3889 -181.1253 -166.2655 -161.4607 -0.7564 -0.6107 4.1419 -11.5082 3.3517 8.1565 -0.7564 -0.6107 4.1419 -85.4995 4.3171 0.4867 -87.4723 -9.0571 -6.5138 27.5125 -1.8300 3.9052 8.5099 -28557.5750 -1873.3984 -403.1170 -132.8216 -14.2296 -51.8324 -146.7350 42.1097 -137.7711 -4395.3372 -4300.6506 -394.9439 109.5681 18.3961 -0.0458 0 -2640.2340258 6.054E-9 1.621E-5 -8.5560359,2.4918769,6.064159,-0.5623761,-0.4540188,3.0794021 C01 [X(C18H10Cl4N2)] -0.5221148 0.1593498 0.0247122 @ -0.000001218 -0.000018100 -0.000000080 0.000008104 0.000023890 0.000004109 -0.000045513 -0.000009035 0.000002662 0.000040442 0.000005439 -0.000000779 -0.000000761 -0.000006476 -0.000006464 0.000004771 0.000015383 -0.000000330 -0.000010309 0.000005245 0.000027759 0.000004212 0.000012369 -0.000010021 0.000007899 0.000000993 -0.000011617 0.000007934 -0.000005992 -0.000000210 -0.000009698 0.000012768 -0.000001679 -0.000017252 -0.000044022 -0.000004245 0.000033209 0.000002708 -0.000002187 -0.000006554 -0.000004935 0.000004418 -0.000020554 0.000001023 0.000006052 -0.000020505 -0.000007429 -0.000008927 -0.000033565 0.000013526 -0.000003657 0.000019845 -0.000010871 0.000000302 0.000079747 0.000005483 0.000000330 -0.000014819 -0.000002315 -0.000002605 -0.000011255 0.000002761 0.000005544 0.000024106 0.000006164 0.000000490 0.000023176 -0.000000351 -0.000001228 -0.000073298 0.000001761 -0.000001984 0.000003097 0.000005011 -0.000000096 0.000005107 -0.000006288 0.000003464 0.000001175 -0.000000815 -0.000001799 0.000000621 -0.000005453 0.000004531 0.000005651 -0.000000592 0.000002086 -0.000001785 0.000000883 -0.000001849 -0.000001537 -0.000000199 -0.000003185 -0.000000155 0.000002511 0.000002665 0.000000016 0.000000827 -0.000004913 -0.000000335 0.000004130 0.000003445 386.01799999999974 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290537 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H10Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.01799999999974 0 1 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25348.inp" -scrdir="/scratch/" chk=000290537-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 000290537 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 14 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000077 0.000027 0.058366 0.015435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.327358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.5430957158 292 664 292 100 100 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 34 34 34 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 0 386.01799999999974 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628170 0.000000 6.739997 6.724167 0.000000 11.963513 11.206724 17.320210 0.000000 2.684111 4.562047 8.357533 9.401454 0.000000 4.558824 2.684479 8.350009 8.993408 2.415479 0.000000 3.179592 3.177301 4.638071 12.709368 3.825343 3.822044 0.000000 2.812884 2.815321 6.125195 11.235280 2.458815 2.457177 1.487128 0.000000 3.312839 4.184977 4.103162 13.553747 4.520125 4.828799 1.419368 2.524210 0.000000 4.190011 3.308988 4.103276 13.407415 4.831266 4.514809 1.419456 2.524091 2.445068 0.000000 1.823948 4.077974 7.032753 10.679788 1.337635 2.736452 2.578923 1.428684 3.249064 3.659674 0.000000 4.077669 1.826026 7.028971 10.326335 2.737564 1.333164 2.579764 1.431496 3.660328 3.248395 2.363075 0.000000 7.624447 6.712656 12.673249 4.647015 4.958339 4.356704 8.067469 6.599720 8.947175 8.784582 6.155764 5.689432 0.000000 3.977249 3.979269 8.927726 8.468864 1.376720 1.377556 4.289667 2.802540 5.158823 5.156883 2.320929 2.319531 3.872706 0.000000 4.383501 5.069615 2.791966 14.943963 5.892806 6.130603 2.461570 3.822567 1.410700 2.829876 4.590945 4.889228 10.325234 6.539167 0.000000 5.078975 4.374656 2.792201 14.811332 6.134790 5.886451 2.461680 3.822531 2.829977 1.410697 4.890224 4.588965 10.184645 6.537660 2.461468 0.000000 6.381893 5.326541 11.210112 6.110986 3.698930 2.894937 6.611605 5.151529 7.515271 7.333375 4.804089 4.226648 1.464954 2.486597 8.883081 8.729720 0.000000 5.093089 5.131983 10.384085 7.050225 2.420784 2.455792 5.746023 4.258918 6.580223 6.583303 3.639833 3.659766 2.537697 1.456636 7.972168 7.974725 1.372417 0.000000 5.139806 5.128304 1.821595 15.507527 6.559625 6.553599 2.816477 4.303603 2.425880 2.425818 5.245242 5.243000 10.861224 7.106138 1.408327 1.408329 9.399600 8.562491 0.000000 7.863783 7.860764 13.457089 4.100481 5.330262 5.329241 8.819045 7.331924 9.621151 9.615373 6.634561 6.630108 1.427314 4.529390 11.022375 11.017328 2.545864 3.073400 11.635508 0.000000 8.860410 7.143191 13.468689 4.099081 6.176766 5.134686 8.950111 7.531098 9.875391 9.567614 7.284852 6.441332 1.425759 4.964213 11.217846 10.947830 2.485598 3.787498 11.683179 2.446460 0.000000 9.222144 9.149108 14.859220 2.792134 6.724643 6.682707 10.221527 8.734556 11.020296 11.001194 8.035523 7.997431 2.468086 5.932421 12.422845 12.405891 3.827999 4.477623 13.037760 1.406520 2.825941 0.000000 10.094793 8.539702 14.873097 2.791554 7.422158 6.531673 10.339226 8.907344 11.248034 10.962690 8.587784 7.844428 2.473735 6.277236 12.601261 12.347181 3.793165 5.002860 13.084017 2.834724 1.409163 2.464289 0.000000 10.234133 9.429026 15.501207 1.819039 7.634364 7.176600 10.891983 9.419630 11.747090 11.595470 8.894599 8.509718 2.827983 6.661821 13.133892 12.998425 4.292030 5.256722 13.688776 2.427940 2.422289 1.412086 1.408588 0.000000 3.093121 4.607041 4.958470 13.205480 4.258340 4.826619 2.182451 2.741631 1.094449 3.439970 3.119147 3.844518 8.678281 4.974263 2.166523 3.924408 7.297087 6.311497 3.416319 9.265356 9.659961 10.645930 10.997019 11.422420 0.000000 4.610492 3.093333 4.958543 12.937699 4.827381 4.253054 2.182794 2.741750 3.440155 1.094535 3.843081 3.118987 8.378346 4.970985 3.924392 2.166370 6.960931 6.317479 3.416215 9.254953 9.093500 10.611034 10.473008 11.144128 4.350033 0.000000 4.922419 5.974624 2.922641 15.640918 6.596105 6.970027 3.454566 4.704371 2.181917 3.923323 5.330051 5.778794 11.063667 7.306539 1.093483 3.449515 9.644488 8.704444 2.178194 11.711531 11.979297 13.101968 13.346926 13.844031 2.502727 5.017821 0.000000 5.984611 4.913283 2.923194 15.417035 6.973678 6.588916 3.454652 4.704243 3.923423 2.181879 5.779686 5.327522 10.831661 7.304066 3.449569 1.093483 9.394568 8.708458 2.178284 11.703039 11.530922 13.073516 12.921900 13.616906 5.017837 2.502373 4.348484 0.000000 6.636817 4.570405 10.816717 6.647616 4.027821 2.506703 6.328243 4.946547 7.293003 6.941603 4.912928 3.793295 2.190470 2.667138 8.608071 8.312422 1.098921 2.106617 9.036221 3.499886 2.654075 4.658434 4.062055 4.859895 7.171423 6.522989 9.406725 8.926148 0.000000 5.016079 6.075497 10.861155 6.948411 2.547574 3.396355 6.258889 4.798532 6.990191 7.164038 3.882013 4.469950 2.854892 2.150886 8.386144 8.531624 2.170212 1.094610 9.049096 2.848048 4.255031 4.213683 5.278689 5.238635 6.633075 6.954961 9.060457 9.296420 3.107313 0.000000 7.132556 7.879420 13.052170 4.949224 4.750624 5.233473 8.433791 6.958963 9.169013 9.294214 6.086028 6.458438 2.192853 4.204295 10.571292 10.680083 2.797220 2.798779 11.236246 1.094732 3.446157 2.157093 3.929342 3.414867 8.768527 8.999837 11.225397 11.405159 3.877742 2.204149 0.000000 8.961407 6.532345 13.056697 4.958203 6.303681 4.856823 8.659375 7.311260 9.622010 9.188978 7.275876 6.090966 2.182479 4.987132 10.914877 10.535063 2.683397 4.055625 11.307184 3.441537 1.096212 3.922152 2.166708 3.415318 9.480923 8.684786 11.701664 11.071635 2.380801 4.749490 4.357355 0.000000 9.598661 10.040485 15.514470 2.917688 7.240856 7.494675 10.883742 9.400750 11.630840 11.704210 8.574780 8.781778 3.462161 6.611576 13.036781 13.102278 4.721806 5.163070 13.695086 2.179743 3.919587 1.093722 3.450196 2.178311 11.209351 11.344415 13.681603 13.791194 5.633102 4.693318 2.491940 5.015785 0.000000 11.035296 9.038555 15.532404 2.923072 8.352735 7.251041 11.072952 9.677556 12.004190 11.634952 9.467652 8.529702 3.466565 7.146850 13.330208 12.998628 4.668048 5.949531 13.767284 3.928063 2.183073 3.452338 1.093382 2.177821 11.787259 11.110494 14.087953 13.531254 4.744820 6.310528 5.022625 2.506265 4.348273 0.000000 C18H10Cl4N2 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 0 386.01799999999974 AuxInfo=1/0/N:20,21,17,9,10,22,23,15,16,18,13,7,24,19,14,8,11,12,4,3,1,2,5,6/E:(1,2)(4,5)(6,7)(8,9)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:34ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s5s8;s2s6s8;;s5s6;s9;s10;s13;s14s17;s3s15s16;s13;s13;s20;s21;s4s22s23;s9;s10;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5993042 0.0475486 0.0445836 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= 16290 NPrTT= 80730 LenC2= 11636 LenP2D= 35253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 250 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2639.88122314828 -2639.89305491230 -0.011831764014 -2640.15699362294 -0.263938710643 -2640.07188154319 0.085112079751 -2640.22301693790 -0.151135394712 -2640.23266249742 -0.009645559521 -2640.23368863016 -0.001026132739 -2640.23382748455 -0.000138854386 -2640.23384020280 -0.000012718256 -2640.23400588460 -0.000165681797 -2640.23400441053 0.000001474065 -2640.23400654392 -0.000002133388 -2640.23400658739 -0.000000043462 -2640.23400667712 -0.000000089734 -2640.23400668089 -0.000000003767 -2640.23400668133 -0.000000000447 -2640.23400668138 -0.000000000043 -2640.23400668134 0.000000000041 -2640.23400668 18 2.631120478670e+03 -1.064996148049e+04 3.169063899425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855149. IVT= 278386 IEndB= 278386 NGot= 939524096 MDV= 24245680 LenX= 24245680 LenY= 24159975 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= 42778 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=927587348. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 2.08D+03 3.94D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.25D+02 2.99D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.55D+00 1.99D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.78D-03 5.52D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 9.73D-07 6.72D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 28 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.87D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 6.55D-14 2.10D-08. 1 vectors produced by pass 7 Test12= 1.92D-14 1.00D-09 XBig12= 1.97D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 643.635 9.529 220.632 1.048 8.837 118.143 1073.085 44.628 483.741 2.743 28.727 210.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3310.300S 2018-04-12T08:21:27.000+02:00 -100.72374 -100.72303 -100.71771 -100.71213 -14.04036 -14.03983 -10.03189 -10.03060 -10.01315 -9.98689 -9.98161 -9.97506 -9.94913 -9.94597 -9.93939 -9.93891 -9.93853 -9.93781 -9.93750 -9.93541 -9.93535 -9.93415 -9.93411 -9.93169 -9.20269 -9.20197 -9.19671 -9.19114 -7.02856 -7.02787 -7.02245 -7.01691 -7.01523 -7.01452 -7.01380 -7.01305 -7.00888 -7.00828 -7.00323 -7.00276 -0.95698 -0.87296 -0.82934 -0.82805 -0.81436 -0.78657 -0.78017 -0.77759 -0.75077 -0.73399 -0.70972 -0.70539 -0.69892 -0.67037 -0.62993 -0.60024 -0.58678 -0.57927 -0.57121 -0.55799 -0.53507 -0.51843 -0.49782 -0.47746 -0.47125 -0.44586 -0.44304 -0.43580 -0.43366 -0.42479 -0.41771 -0.40778 -0.40645 -0.40247 -0.40014 -0.39443 -0.37298 -0.36476 -0.36108 -0.35642 -0.34808 -0.34299 -0.34169 -0.33429 -0.33031 -0.31701 -0.30650 -0.29254 -0.28623 -0.28283 -0.28226 -0.27861 -0.27720 -0.27612 -0.26261 -0.25811 -0.25103 -0.24421 -0.22825 -0.21628 -0.12755 -0.09820 -0.07360 -0.06688 -0.06236 -0.05555 -0.05343 -0.02719 -0.02301 -0.01167 -0.00516 0.05111 0.07202 0.08021 0.08415 0.08778 0.09360 0.10825 0.11685 0.13109 0.13197 0.13570 0.14201 0.14547 0.14831 0.15369 0.17176 0.18115 0.18589 0.19053 0.19473 0.19749 0.21086 0.22169 0.23246 0.24221 0.24588 0.24752 0.26026 0.26464 0.27617 0.28067 0.28231 0.28831 0.29352 0.29902 0.30642 0.31032 0.31338 0.31743 0.31998 0.32798 0.33260 0.33563 0.33646 0.33755 0.34176 0.34345 0.35347 0.36386 0.36590 0.36821 0.37025 0.37572 0.38517 0.39281 0.39332 0.40058 0.40139 0.40520 0.40557 0.41371 0.41932 0.41987 0.42292 0.43622 0.44156 0.45330 0.46072 0.46184 0.47414 0.48482 0.49229 0.50388 0.50688 0.52902 0.53315 0.54077 0.54935 0.56211 0.57885 0.58375 0.59538 0.60273 0.60776 0.61445 0.61765 0.62425 0.64259 0.65067 0.67257 0.67513 0.67969 0.68377 0.68494 0.68702 0.70638 0.72561 0.72978 0.73270 0.74267 0.74929 0.75307 0.76962 0.77417 0.78194 0.79976 0.81568 0.86072 0.87100 0.88456 0.90542 0.91522 0.92075 0.93736 0.94617 0.94794 0.95701 0.97691 1.00320 1.01832 1.02262 1.03460 1.04943 1.08366 1.10491 1.11156 1.12518 1.12863 1.16279 1.17362 1.18937 1.20606 1.24784 1.29573 1.31328 1.34460 1.40815 1.43332 1.44165 1.44967 1.51623 5.86032 5.86545 5.86819 5.87499 5.88601 5.89226 5.89528 5.89671 5.89862 5.90121 5.91911 5.92621 8.78659 8.79693 8.82599 8.88888 22.23060 22.29738 22.41710 22.43406 22.48392 22.51282 22.54200 22.54691 22.54946 22.57156 22.62841 22.64841 22.66848 22.67340 22.68591 22.72880 22.75419 22.75900 31.49120 31.53416 217.68646 217.69873 217.73023 217.80613 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 Cl Cl Cl Cl N 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 0.013175 0.009406 -0.046261 -0.039607 0.056308 0.055380 0.349794 0.458275 -0.354961 -0.354465 -0.408888 -0.405808 0.513446 -0.016076 -0.203321 -0.203455 -0.282935 -0.310849 -0.106395 -0.361569 -0.384987 -0.216758 -0.219499 -0.111637 0.257626 0.257268 0.259970 0.259866 0.273037 0.260731 0.238716 0.244319 0.259446 0.260709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl N N C C C C C C C C C C C C C C C C C C 0.013175 0.009406 -0.046261 -0.039607 0.056308 0.055380 0.349794 0.458275 -0.097335 -0.097197 -0.408888 -0.405808 0.513446 -0.016076 0.056649 0.056411 -0.009898 -0.050118 -0.106395 -0.122853 -0.140668 0.042688 0.041210 -0.111637 0.00000 -5.21862351e-01 -1.62216196e-01 8.44367193e-03 6.43634697e+02 9.52868719e+00 2.20631919e+02 1.04821560e+00 8.83740286e+00 1.18142937e+02 -2.0191 -1.3855 -0.0023 -0.0017 -0.0015 3.6889 13.7231 26.1622 28.2994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7215 26.1593 28.2375 41.7128 49.5013 51.7060 86.6422 110.9779 122.2789 149.3370 168.4323 171.9290 175.6960 197.0731 233.5906 268.0703 272.7104 277.9165 315.2247 345.4983 365.5136 374.8479 406.8035 409.2391 414.9962 422.2272 452.4788 493.1124 500.3413 509.4397 572.9426 580.6845 621.3016 626.3635 630.4614 674.5721 690.9848 715.7650 723.4316 736.8318 759.8919 781.0806 825.5751 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