Gaussian 09 GINC-KIMIK2020 CBGUSER 000177981 EM64L-G09RevD.01 14-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 347.11079999999976 0 1 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19829.inp" -scrdir="/scratch/" chk=000177981.chk nprocshared=4 mem=7GB #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 000177981 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 35 35 16 16 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 15 17 11 13 6 7 11 13 34 8 9 10 25 26 27 28 29 30 31 32 33 12 15 16 14 19 20 18 17 35 21 21 36 22 37 23 38 39 24 40 24 41 42 1.7267 1.7207 1.2296 1.2283 1.3841 1.4516 1.386 1.3841 1.0143 1.533 1.5322 1.5331 1.0957 1.0965 1.0941 1.0968 1.0949 1.0987 1.0941 1.0962 1.0965 1.4751 1.3859 1.3869 1.4851 1.3798 1.3798 1.3949 1.3949 1.0875 1.3947 1.3949 1.0871 1.3948 1.0859 1.395 1.085 1.087 1.3947 1.0862 1.395 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 5 5 13 5 5 5 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 5 11 11 15 4 4 6 13 13 19 1 1 12 12 12 17 2 2 16 15 15 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 11 11 13 34 34 8 9 10 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 12 12 15 16 16 6 14 14 19 20 20 12 18 18 17 35 35 16 21 21 21 36 36 22 37 37 23 38 38 18 39 39 24 40 40 24 41 41 23 42 42 113.1732 123.4139 123.4129 119.4551 115.3647 125.159 109.2987 109.079 109.3047 109.7839 109.5693 109.7887 111.4148 110.6686 113.0195 107.423 107.3077 106.7189 113.3674 113.7023 109.2967 109.6564 105.3232 104.8044 113.0633 110.8363 111.0071 106.7483 107.3471 107.5701 125.1091 117.1017 117.7866 121.2956 117.477 121.2273 125.0904 119.3484 115.5591 118.8843 118.8903 122.2254 122.0511 118.5575 119.3914 119.3713 120.4134 120.2151 120.012 119.981 120.0069 120.0059 120.9095 119.0845 118.8858 121.9804 119.1331 118.8798 123.3451 117.7417 119.9971 120.8021 119.2008 120.0072 120.0085 119.9843 119.9994 120.0364 119.9624 120.0024 120.0019 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 34 34 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 3 3 5 5 11 11 16 16 11 11 15 15 4 4 6 6 13 13 20 20 13 13 19 19 1 1 12 12 12 12 35 35 2 2 16 16 15 15 36 36 14 14 37 37 14 14 38 38 19 19 40 40 20 20 41 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 34 13 34 8 9 10 8 9 10 3 12 3 12 4 14 4 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 1 18 1 18 17 35 17 35 19 20 19 20 22 37 22 37 23 38 23 38 21 36 21 36 2 21 2 21 18 39 18 39 17 39 17 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 90.0007 -88.4088 -90.0059 91.5846 -119.9997 0.0388 120.0868 60.0068 -179.9546 -59.9067 -179.9997 -0.6035 -0.0069 179.3893 -0.0007 179.4746 178.2413 -2.2834 55.3551 174.8078 -65.5655 -64.2497 55.2031 174.8298 175.1057 -65.4416 54.1852 59.0817 -67.0663 176.2296 178.8207 52.6726 -64.0314 -60.6674 173.1846 56.4805 65.5122 -174.6753 -55.1939 -54.2348 65.5777 -174.9409 -174.8766 -55.064 64.4173 90.0029 -89.9696 -89.4423 90.5852 0.0678 -179.9811 -179.9607 -0.0096 179.9753 0.1278 0.0027 -179.8448 -27.4656 152.509 153.0269 -26.9984 179.9846 -0.3473 0.0109 179.6789 -179.978 -2.1328 -0.0042 177.841 179.9684 -0.004 0.0156 -179.9568 179.8867 -0.0018 -0.2654 179.846 -179.8807 0.0686 0.0079 179.9572 -0.0148 -179.9649 179.9581 0.008 -0.0079 179.9392 -179.6856 0.2615 -0.0054 179.5165 -177.9716 1.5502 -0.0014 -179.8946 -179.9486 0.1582 0.0081 179.9013 -179.5141 0.3791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 15437 LenP2D= 47669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00329 0.00332 0.00369 0.00665 0.01129 0.01341 0.01561 0.01729 0.01814 0.01911 0.01977 0.02139 0.02155 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02173 0.02193 0.02198 0.02221 0.02248 0.02271 0.02340 0.02391 0.03901 0.04548 0.04887 0.05308 0.05360 0.05497 0.05586 0.05724 0.05762 0.05824 0.06423 0.06905 0.14970 0.15654 0.15788 0.15885 0.15933 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16018 0.16025 0.16044 0.16106 0.16252 0.17437 0.19650 0.21935 0.22003 0.22097 0.22473 0.22735 0.23427 0.24107 0.24417 0.24952 0.24995 0.25047 0.25514 0.25816 0.26711 0.28528 0.29061 0.29412 0.29466 0.32330 0.33545 0.33861 0.33934 0.34072 0.34087 0.34110 0.34166 0.34197 0.34411 0.34505 0.34774 0.35099 0.35144 0.35170 0.35239 0.35258 0.35262 0.35283 0.35414 0.36260 0.38884 0.42410 0.42495 0.42648 0.43342 0.43942 0.45297 0.46026 0.46474 0.46481 0.46797 0.47522 0.48053 0.48448 0.48785 0.48981 0.52058 0.54428 0.88725 0.90973 RFO step: Lambda=-3.21753556D-07. 1 2 3 0.00188148 0.00000360 0.00000000 0.00000092 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.47047 3.43602 2.39125 2.39174 2.65385 2.89947 2.63683 2.64626 1.93340 2.93150 2.92015 2.93112 2.08457 2.08916 2.08084 2.08791 2.08428 2.08624 2.08023 2.08788 2.08860 2.87289 2.66808 2.68102 2.84321 2.68068 2.68494 2.65919 2.65500 2.06617 2.66266 2.66852 2.06633 2.66381 2.06899 2.66782 2.07260 2.06589 2.67451 2.06973 2.67229 2.06991 2.07026 2.09398 2.04734 2.13436 2.12660 2.03512 2.12129 1.90412 1.89763 1.88948 1.91370 1.94581 1.91234 1.92232 1.90588 1.93518 1.90413 1.90088 1.89501 1.95886 1.95193 1.88341 1.90332 1.88016 1.88319 1.93816 1.90484 1.93488 1.89260 1.90124 1.89105 2.15111 2.08871 2.04321 2.18083 2.03988 2.05617 2.12851 2.14905 2.00550 2.04683 2.15177 2.08435 2.09852 2.04684 2.13777 2.09079 2.07893 2.11346 2.07861 2.07564 2.12891 2.08182 2.10196 2.09939 2.10034 2.06467 2.11814 2.09597 2.11215 2.07417 2.07071 2.10936 2.10310 2.09576 2.09231 2.09511 2.09798 2.09046 2.09469 2.09175 2.09654 2.09484 1.53300 -1.58872 -1.48026 1.68120 -1.95345 0.13296 2.20927 1.05321 3.13962 -1.06726 3.01281 -0.10947 0.00274 -3.11954 -0.08998 3.06807 3.03077 -0.09437 1.00041 3.09104 -1.10485 -1.07602 1.01461 3.10191 3.08631 -1.10624 0.98105 1.03773 -1.10794 3.10666 3.11815 0.97248 -1.09610 -1.02419 3.11333 1.04475 1.05072 3.13622 -1.06540 -1.04383 1.04167 3.12323 3.11771 -1.07998 1.00159 1.96543 -1.05271 -1.19475 2.07030 0.10755 -3.02218 3.12464 -0.00509 3.04683 -0.09251 0.01959 -3.11974 -0.38366 2.73476 2.74127 -0.42350 3.14027 0.00772 0.02092 -3.11163 -3.13522 -0.03978 -0.01728 3.07816 -3.13969 -0.00281 -0.00963 3.12725 3.12958 -0.02008 -0.01432 3.11922 3.13864 0.00381 0.00510 -3.12974 0.00960 -3.13872 -3.12728 0.00758 -0.00785 3.13667 3.12442 -0.01424 0.00061 3.13106 -3.09583 0.03462 -0.00898 -3.13920 3.12968 -0.00055 0.01259 -3.14036 -3.11783 0.01240 0.00004 0.00011 -0.00012 -0.00004 -0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00005 0.00004 0.00004 0.00002 0.00000 0.00000 0.00003 0.00006 -0.00001 -0.00002 0.00009 0.00000 0.00004 0.00000 0.00007 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00012 -0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00009 0.00010 0.00001 0.00002 -0.00003 -0.00006 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 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0.00021 0.00022 0.00013 0.00015 -0.00008 0.00005 -0.00003 0.00010 -0.00087 -0.00086 -0.00034 -0.00034 -0.00013 -0.00005 -0.00013 -0.00005 0.00011 0.00010 0.00011 0.00011 -0.00021 -0.00009 -0.00022 -0.00010 -0.00008 -0.00002 -0.00020 -0.00014 0.00000 0.00022 -0.00006 0.00016 0.00018 -0.00004 0.00006 -0.00016 0.00007 0.00009 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00010 0.00042 -0.00018 -0.00003 -0.00012 0.00001 0.00006 0.00008 -0.00001 -0.00010 -0.00011 -0.00007 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00006 0.00004 0.00002 -0.00001 0.00003 0.00007 0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00005 -0.00005 -0.00009 0.00017 -0.00001 0.00003 -0.00001 0.00011 -0.00004 -0.00001 0.00009 0.00001 -0.00002 0.00002 0.00001 -0.00017 0.00022 -0.00027 0.00006 -0.00001 -0.00006 0.00022 -0.00024 -0.00031 0.00012 0.00006 0.00013 0.00028 0.00001 0.00007 0.00004 -0.00015 -0.00026 -0.00006 0.00008 0.00004 0.00014 -0.00005 -0.00017 0.00000 0.00025 -0.00003 -0.00028 0.00004 0.00001 -0.00004 -0.00032 0.00038 0.00011 -0.00004 -0.00012 -0.00017 0.00009 0.00009 0.00025 -0.00032 0.00007 0.00013 -0.00026 0.00013 -0.00005 0.00014 -0.00009 -0.00010 -0.00012 0.00022 -0.00002 0.00005 -0.00003 -0.00006 0.00005 0.00001 -0.00001 -0.00015 0.00016 -0.00015 0.00005 0.00010 0.00002 0.00005 -0.00007 -0.00004 0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00065 0.00138 0.00249 0.00321 0.00134 0.00147 0.00132 -0.00056 -0.00042 -0.00058 -0.00168 -0.00309 0.00019 -0.00122 0.00052 -0.00044 -0.00024 -0.00120 0.00098 0.00121 0.00094 0.00107 0.00130 0.00102 0.00078 0.00101 0.00074 -0.00037 -0.00057 -0.00045 -0.00018 -0.00037 -0.00025 0.00006 -0.00014 -0.00001 -0.00026 -0.00045 -0.00029 -0.00037 -0.00056 -0.00040 -0.00065 -0.00084 -0.00068 0.00065 0.00107 0.00201 0.00244 0.00057 0.00072 0.00015 0.00030 -0.00044 -0.00043 -0.00006 -0.00005 -0.00139 -0.00137 -0.00042 -0.00040 -0.00010 -0.00003 -0.00011 -0.00004 0.00008 0.00005 0.00010 0.00007 -0.00018 -0.00011 -0.00033 -0.00026 -0.00019 -0.00014 -0.00020 -0.00016 0.00016 0.00039 0.00012 0.00034 0.00011 -0.00011 0.00004 -0.00018 0.00006 0.00008 -0.00001 0.00000 -0.00004 -0.00007 0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00006 -0.00001 0.00004 0.00002 0.00006 3.47056 3.43644 2.39108 2.39170 2.65373 2.89948 2.63690 2.64634 1.93339 2.93140 2.92004 2.93105 2.08455 2.08920 2.08085 2.08795 2.08428 2.08629 2.08027 2.08790 2.08859 2.87292 2.66815 2.68109 2.84316 2.68068 2.68491 2.65922 2.65505 2.06613 2.66256 2.66868 2.06632 2.66384 2.06898 2.66792 2.07256 2.06587 2.67459 2.06974 2.67227 2.06993 2.07027 2.09382 2.04756 2.13409 2.12666 2.03511 2.12123 1.90434 1.89740 1.88917 1.91382 1.94587 1.91246 1.92260 1.90589 1.93525 1.90417 1.90073 1.89475 1.95880 1.95201 1.88345 1.90346 1.88011 1.88302 1.93815 1.90509 1.93485 1.89233 1.90128 1.89106 2.15107 2.08839 2.04359 2.18095 2.03985 2.05605 2.12835 2.14915 2.00558 2.04708 2.15145 2.08443 2.09865 2.04657 2.13790 2.09073 2.07907 2.11338 2.07851 2.07552 2.12912 2.08180 2.10201 2.09936 2.10028 2.06473 2.11814 2.09595 2.11200 2.07433 2.07055 2.10941 2.10320 2.09578 2.09236 2.09504 2.09794 2.09055 2.09465 2.09177 2.09653 2.09482 1.53366 -1.58735 -1.47777 1.68442 -1.95211 0.13443 2.21058 1.05265 3.13920 -1.06784 3.01114 -0.11256 0.00294 -3.12076 -0.08946 3.06763 3.03053 -0.09557 1.00140 3.09226 -1.10390 -1.07495 1.01591 3.10293 3.08709 -1.10523 0.98180 1.03735 -1.10851 3.10622 3.11797 0.97211 -1.09635 -1.02413 3.11319 1.04474 1.05047 3.13578 -1.06569 -1.04420 1.04111 3.12283 3.11706 -1.08081 1.00091 1.96608 -1.05164 -1.19273 2.07273 0.10812 -3.02146 3.12479 -0.00479 3.04639 -0.09293 0.01953 -3.11979 -0.38504 2.73338 2.74085 -0.42391 3.14017 0.00769 0.02081 -3.11166 -3.13514 -0.03974 -0.01718 3.07822 -3.13987 -0.00292 -0.00995 3.12699 3.12939 -0.02022 -0.01452 3.11906 3.13880 0.00420 0.00521 -3.12939 0.00972 -3.13883 -3.12724 0.00740 -0.00779 3.13675 3.12440 -0.01425 0.00057 3.13100 -3.09583 0.03460 -0.00898 -3.13925 3.12966 -0.00061 0.01258 -3.14033 -3.11782 0.01246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000028 0.007918 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.794559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 15 17 11 13 6 7 11 13 34 8 9 10 25 26 27 28 29 30 31 32 33 12 15 16 14 19 20 18 17 35 21 21 36 22 37 23 38 39 24 40 24 41 42 1.8365 1.8183 1.2654 1.2657 1.4044 1.5343 1.3954 1.4003 1.0231 1.5513 1.5453 1.5511 1.1031 1.1055 1.1011 1.1049 1.103 1.104 1.1008 1.1049 1.1052 1.5203 1.4119 1.4187 1.5046 1.4186 1.4208 1.4072 1.405 1.0934 1.409 1.4121 1.0935 1.4096 1.0949 1.4117 1.0968 1.0932 1.4153 1.0953 1.4141 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 5 5 13 5 5 5 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 5 11 11 15 4 4 6 13 13 19 1 1 12 12 12 17 2 2 16 15 15 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 11 11 13 34 34 8 9 10 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 12 12 15 16 16 6 14 14 19 20 20 12 18 18 17 35 35 16 21 21 21 36 36 22 37 37 23 38 38 18 39 39 24 40 40 24 41 41 23 42 42 119.9763 117.3037 122.29 121.845 116.6039 121.541 109.0979 108.7265 108.2591 109.6468 111.4868 109.5688 110.1407 109.1988 110.8777 109.0986 108.9123 108.5759 112.2342 111.8373 107.9115 109.0524 107.7255 107.8988 111.0481 109.1392 110.8605 108.4383 108.9331 108.3489 123.2493 119.6742 117.0673 124.9526 116.8768 117.8096 121.9549 123.1316 114.9064 117.2747 123.2875 119.4247 120.2365 117.2751 122.4852 119.7934 119.114 121.0924 119.0958 118.9253 121.9773 119.2795 120.4336 120.2864 120.3407 118.297 121.3602 120.09 121.0171 118.8413 118.6429 120.8572 120.4988 120.0783 119.8805 120.041 120.2052 119.7745 120.0172 119.8487 120.1228 120.0252 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 34 34 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 3 3 5 5 11 11 16 16 11 11 15 15 4 4 6 6 13 13 20 20 13 13 19 19 1 1 12 12 12 12 35 35 2 2 16 16 15 15 36 36 14 14 37 37 14 14 38 38 19 19 40 40 20 20 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 34 13 34 8 9 10 8 9 10 3 12 3 12 4 14 4 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 16 15 16 1 18 1 18 17 35 17 35 19 20 19 20 22 37 22 37 23 38 23 38 21 36 21 36 2 21 2 21 18 39 18 39 17 39 17 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 87.8346 -91.0271 -84.8125 96.3258 -111.9244 7.618 126.5817 60.3445 179.8868 -61.1495 172.6215 -6.2723 0.157 -178.7368 -5.1555 175.7872 173.6503 -5.407 57.3193 177.1038 -63.303 -61.6513 58.1331 177.7264 176.8325 -63.383 56.2102 59.4574 -63.4804 177.9987 178.6569 55.7191 -62.8018 -58.6816 178.3807 59.8597 60.2021 179.6924 -61.0427 -59.807 59.6833 178.9482 178.6315 -61.8782 57.3867 112.6108 -60.3159 -68.454 118.6193 6.1623 -173.158 179.0289 -0.2914 174.5705 -5.3002 1.1226 -178.7481 -21.9818 156.6901 157.063 -24.265 179.9243 0.4424 1.1989 -178.283 -179.635 -2.2795 -0.9902 176.3653 -179.8909 -0.161 -0.5516 179.1783 179.3116 -1.1503 -0.8202 178.7179 179.8309 0.2181 0.2921 -179.3208 0.5503 -179.8354 -179.18 0.4343 -0.4499 179.7181 179.0159 -0.8162 0.0349 179.3966 -177.3779 1.9838 -0.5146 -179.863 179.3172 -0.0313 0.7214 -179.9296 -178.6388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.236695 0.000000 3.544598 5.729244 0.000000 5.812710 4.995692 4.385666 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7.599242 7.641009 7.267502 4.467830 5.776944 7.446897 0.000000 3.230509 6.374377 5.663758 4.039543 3.917990 2.665446 5.130137 6.197288 5.017660 5.945102 4.408187 3.803747 2.829961 2.197173 3.255069 4.602488 4.869060 3.657603 3.453402 1.096773 4.475181 3.924602 2.165584 3.434648 5.971159 7.080667 6.619688 4.538487 4.815414 6.088248 6.338244 6.880209 5.557263 2.102272 5.347583 3.834315 4.347426 0.000000 4.959480 2.923036 6.106978 6.449607 6.308640 5.976454 7.822766 8.330953 8.634349 8.363950 5.462892 3.949620 6.029139 6.082382 3.428707 3.449983 2.181872 2.180866 6.998803 5.660421 1.093219 7.497814 6.265508 7.171410 8.145182 9.430785 8.042705 8.548973 8.559668 9.688955 8.030140 9.453850 8.274044 6.038266 4.354137 2.518412 7.525266 5.149329 0.000000 8.120946 8.376712 8.978290 4.947244 7.083918 5.827664 7.767516 8.122089 7.098903 9.152656 7.843442 7.504180 4.669783 3.444509 7.649705 7.583525 7.780882 7.872583 2.173693 3.924062 7.933846 1.095252 3.441514 2.180513 7.295043 8.753355 8.814923 7.064420 6.162274 7.879568 9.754616 9.764870 9.150772 5.951834 7.768494 8.258901 2.525137 5.019710 8.356004 0.000000 5.390232 7.801082 8.125643 5.829770 6.329626 4.985931 7.420800 8.441330 7.004958 8.286040 6.866676 6.133253 4.745130 3.445427 5.456120 6.682633 6.596808 5.380239 3.920858 2.174540 5.990164 3.441558 1.095349 2.179280 8.073137 9.257220 8.961565 6.432068 6.620696 7.995937 8.770542 9.144159 7.824462 4.425962 7.429591 5.224593 5.015223 2.484991 6.292751 4.347427 0.000000 7.541580 8.705687 9.513460 6.182212 7.591770 6.196765 8.500639 9.234331 7.863374 9.646911 8.268485 7.660257 5.434076 3.931064 7.336491 7.936190 7.878519 7.301676 3.440184 3.441700 7.578290 2.181626 2.179520 1.095535 8.613207 9.959673 9.874691 7.492848 7.167726 8.753331 10.228568 10.384395 9.370337 5.930453 8.442396 7.354027 4.357510 4.335127 7.830830 2.513394 2.510285 0.000000 0.1954735 0.1885488 0.1334351 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 15356 LenP2D= 47243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.49D-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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1874.77026130395 -1874.44412968554 0.326131618413 -1875.06189807575 -0.617768390208 -1875.10200852789 -0.040110452139 -1875.30730577187 -0.205297243981 -1875.32278534399 -0.015479572128 -1875.32716798329 -0.004382639299 -1875.32769466849 -0.000526685195 -1875.32774474016 -0.000050071671 -1875.32820534659 -0.000460606429 -1875.32820480678 0.000000539804 -1875.32820624167 -0.000001434882 -1875.32820656588 -0.000000324210 -1875.32820672799 -0.000000162112 -1875.32820674089 -0.000000012897 -1875.32820674128 -0.000000000398 -1875.32820674132 -0.000000000033 -1875.32820674133 -0.000000000018 -1875.32820674 18 1.869866850638e+03 -9.228181678163e+03 3.074880271455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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. 1.80308051e+00 5.25974058e-03 -1.60726710e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 8 8 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 1 1 1 1 1 1 1 1 -0.010624356 0.025267750 -0.034457758 0.012099000 -0.024138549 0.035281353 -0.044935219 0.029685938 0.015075091 -0.022121293 0.012173882 0.050715791 -0.000305024 -0.008859281 -0.003993859 -0.012447490 -0.026469152 0.001187896 -0.012171976 0.032176593 0.009091903 -0.000387204 0.006455325 0.012955447 0.004416895 0.017443443 -0.001559090 -0.005751018 0.006473238 -0.008862365 0.027492724 -0.012266115 -0.010375012 0.015259206 0.010237823 -0.001681272 0.022994255 -0.014595442 -0.031249887 -0.033093170 0.013932226 -0.001253406 0.007122976 -0.026576963 0.014644225 0.003118909 -0.007490634 0.014082543 -0.009040278 0.015824467 -0.020796089 -0.001881909 -0.007271444 -0.007392970 0.020432602 0.003590947 0.014798967 0.008392276 -0.013419996 -0.023430355 0.001414644 -0.011889589 -0.003664271 0.008962529 0.001960355 0.007962634 0.000902598 -0.006890959 -0.011917014 0.011402423 -0.004904100 -0.005518154 0.005205254 -0.003301260 0.001867602 0.001041475 0.006584965 -0.001383491 -0.004961002 -0.003398641 -0.002585567 0.001463938 -0.001797891 -0.003630265 0.002312835 -0.004754253 0.003041904 -0.004909928 0.004895031 0.000961242 -0.003089076 -0.004355395 0.003545656 0.002063864 0.005712906 0.001088547 0.002190302 -0.001565196 -0.006634158 0.007545593 -0.002533335 -0.003689918 0.001932513 0.003312460 0.003073140 -0.001332162 -0.001044855 -0.004889201 -0.005729243 0.002274539 0.004321344 -0.007314945 -0.000581498 -0.001261254 0.000921730 -0.005050810 0.000796647 0.005166357 0.000812732 0.003438451 0.000615827 -0.003332024 -0.005518707 0.005624572 -0.002327238 -0.002186320 0.050715791 0.013367736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1875.36657163021 -1875.36663916401 -0.000067533799 -1875.36663859396 0.000000570054 -1875.36696892343 -0.000330329466 -1875.36696608666 0.000002836769 -1875.36696996701 -0.000003880352 -1875.36697004387 -0.000000076866 -1875.36697010556 -0.000000061690 -1875.36697010784 -0.000000002280 -1875.36697010802 -0.000000000175 -1875.36697010801 0.000000000009 -1875.36697010802 -0.000000000013 -1875.36697011 12 1.868021432587e+03 -9.156145490948e+03 3.039991088745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728474 -100.712394 -18.750977 -18.750224 -14.073984 -14.071154 -10.020239 -10.018766 -9.991043 -9.983518 -9.960752 -9.954544 -9.944394 -9.942040 -9.939139 -9.938446 -9.931981 -9.928131 -9.927405 -9.924937 -9.923850 -9.894197 -9.881997 -9.873290 -9.207409 -9.191381 -7.032920 -7.019793 -7.019051 -7.017299 -7.003358 -7.002938 -0.985082 -0.958740 -0.919107 -0.838932 -0.806911 -0.803299 -0.785915 -0.764171 -0.735659 -0.716979 -0.701177 -0.695078 -0.674423 -0.627900 -0.616763 -0.613158 -0.597513 -0.572777 -0.567392 -0.552886 -0.549474 -0.532259 -0.493294 -0.491270 -0.462991 -0.455378 -0.448584 -0.437373 -0.422517 -0.419953 -0.407443 -0.405172 -0.398015 -0.394529 -0.389883 -0.384675 -0.375146 -0.372726 -0.371968 -0.364171 -0.357632 -0.348551 -0.343998 -0.339018 -0.334976 -0.331325 -0.328886 -0.325983 -0.319283 -0.317018 -0.298993 -0.296540 -0.294416 -0.286858 -0.277524 -0.261326 -0.250540 -0.248101 -0.245209 -0.231831 -0.229196 -0.220136 -0.212452 -0.088151 -0.078145 -0.065885 -0.057915 -0.043588 -0.036318 -0.020067 -0.007616 0.036906 0.063091 0.071281 0.083445 0.088568 0.098833 0.101259 0.108387 0.115222 0.117794 0.123623 0.125225 0.127143 0.132350 0.133819 0.141314 0.146933 0.155802 0.158005 0.169029 0.173520 0.176099 0.180102 0.184223 0.188122 0.196811 0.198050 0.202269 0.203699 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0.80543 0.89888 -0.01578 0.21364 0.16977 1.17444 0.81415 0.75912 0.52807 0.92424 0.79217 0.87869 0.11822 0.19456 0.04123 0.50722 0.23793 0.50990 0.29027 0.50770 0.23002 0.51162 0.28226 0.51083 0.24237 0.50967 0.26508 0.50718 0.21919 0.50981 0.27976 0.51058 0.28221 0.48871 0.18542 0.50655 0.20619 0.51045 0.22622 0.51026 0.21505 0.51588 0.25471 0.51012 0.22575 0.51497 0.24948 0.51534 0.25179 0.51508 0.24937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O 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 H H H H H H H H -0.061862 -0.038700 -0.243599 -0.244630 -0.137943 -0.409492 0.315293 -0.702813 -0.720514 -0.702828 0.146313 0.457556 0.178899 0.310934 -0.332090 -0.309116 -0.112057 -0.214163 -0.361388 -0.352546 -0.212205 -0.220225 -0.242989 -0.224899 0.254847 0.199838 0.262279 0.206126 0.246806 0.225250 0.273638 0.210427 0.207209 0.325869 0.287259 0.263329 0.274684 0.229403 0.264127 0.235549 0.232869 0.235558 0.00000 1.69654648e+00 -1.29521913e-01 -1.67218178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3122 -0.3292 -4.2503 6.0637 -154.8443 -142.2504 -156.1994 -2.2549 -0.2466 5.9941 -3.7463 8.8477 -5.1014 -2.2549 -0.2466 5.9941 191.8636 72.8113 -9.7749 3.3527 -6.5645 -2.1298 27.4419 12.1793 -32.3978 6.3187 -4715.6025 -4726.3423 -2000.8843 -107.9927 241.1755 -5.4795 304.8397 147.9668 197.0927 -1710.2629 -1153.1362 -1175.7538 122.7059 80.8956 -21.6816 0 -1875.3669701 5.565E-9 4.426E-5 -2.7852706,6.5780126,-3.7927421,-1.6764432,-0.183378,4.4564994 C01 [X(C18H18Cl2N2O2)] 1.6965465 -0.1295219 -1.6721818 @ 0.000008405 0.000009526 -0.000041586 0.000001374 -0.000067612 0.000083833 0.000085915 -0.000063109 -0.000078990 -0.000046475 -0.000029888 -0.000038614 0.000029947 -0.000039359 -0.000092926 -0.000083133 0.000040271 0.000004076 -0.000018829 0.000057806 0.000028929 0.000057186 -0.000044490 -0.000083400 -0.000015945 -0.000115467 0.000019346 0.000082336 -0.000036002 0.000006461 -0.000042431 0.000106565 0.000167080 -0.000054336 0.000004713 -0.000044618 0.000067432 0.000052656 0.000020352 0.000056205 -0.000025289 0.000051460 0.000006075 -0.000008131 0.000048724 -0.000011920 0.000050901 0.000049681 -0.000001716 0.000029844 -0.000157070 -0.000006448 0.000044213 -0.000113815 -0.000043623 0.000025412 0.000010550 -0.000087204 0.000024432 0.000009261 0.000019595 -0.000081387 0.000088672 0.000014408 0.000012190 0.000034882 0.000045136 -0.000025032 -0.000025023 0.000004162 -0.000019926 -0.000031325 -0.000011736 0.000000980 0.000026031 -0.000027367 0.000014619 0.000016185 -0.000009337 0.000009177 0.000026121 -0.000005460 0.000006210 -0.000013651 0.000001771 0.000013553 0.000023864 0.000005496 0.000030577 0.000011608 -0.000031511 0.000011733 0.000010091 -0.000044138 0.000010622 -0.000003649 0.000001877 0.000006545 -0.000006231 0.000019222 0.000030430 -0.000001673 -0.000003258 -0.000030198 -0.000004251 0.000001828 -0.000007198 -0.000004362 0.000008868 -0.000003228 0.000001998 0.000002465 0.000018605 0.000013923 -0.000011484 -0.000002390 -0.000010232 0.000010812 -0.000007141 0.000005196 0.000015062 -0.000004885 -0.000007825 0.000010771 -0.000000849 0.000000919 347.11079999999976 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000177981 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22314.inp" -scrdir="/scratch/" chk=000177981-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 000177981 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 35 35 16 16 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000360 0.000085 0.096760 0.026289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2372.7660277684 292 672 292 95 95 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429882 0.000000 4.089014 5.614978 0.000000 5.349283 5.711246 4.298015 0.000000 3.375967 6.253265 2.341883 2.815525 0.000000 3.256778 6.206400 3.573168 2.332137 1.404358 0.000000 4.542693 7.573130 2.918585 3.496666 1.534333 2.545507 0.000000 5.792353 7.517595 3.054895 3.483902 2.513599 3.533776 1.551284 0.000000 5.124013 8.553028 4.412708 3.661591 2.502891 2.748983 1.545277 2.531070 0.000000 4.525452 8.353971 3.051059 4.979897 2.500268 3.632435 1.551082 2.564183 2.529690 0.000000 3.229217 5.279558 1.265397 3.409493 1.395352 2.391018 2.566823 3.098089 3.832884 3.087632 0.000000 2.824456 4.112988 2.411890 3.671864 2.487725 2.737067 3.933869 4.488418 4.967388 4.490537 1.520269 0.000000 4.399607 5.895836 4.356613 1.265653 2.451205 1.400341 3.395461 3.919760 3.387247 4.747658 3.229901 3.315754 0.000000 4.830164 6.335026 5.715078 2.438683 3.772643 2.449336 4.724730 5.370438 4.409028 5.992059 4.511909 4.247273 1.504561 0.000000 1.836491 4.594041 3.501683 4.583877 3.257703 3.151010 4.723694 5.586746 5.550547 5.076116 2.600774 1.411885 3.883544 4.418093 0.000000 4.130993 2.786480 3.034088 3.823192 3.531636 3.716334 4.881043 5.051962 5.943060 5.590813 2.504821 1.418732 3.820074 4.682330 2.423891 0.000000 4.611698 1.818263 4.343145 4.795856 4.774308 4.708715 6.201293 6.440124 7.167388 6.879898 3.805307 2.442856 4.684518 5.191076 2.775781 1.404968 0.000000 2.778747 4.099562 4.695556 5.447639 4.597249 4.304256 6.095258 6.883145 6.863955 6.481162 3.889972 2.471379 4.765405 4.985152 1.407185 2.830368 2.426298 0.000000 6.247545 6.947707 6.818112 2.887313 4.920312 3.699182 5.671225 6.072655 5.179719 7.060562 5.686293 5.464010 2.496420 1.418554 5.745806 5.668389 6.100103 6.200954 0.000000 4.268471 6.567563 6.185558 3.701806 4.298963 2.921258 5.398349 6.309971 5.100137 6.423602 4.922494 4.397622 2.574666 1.420808 4.102434 4.993640 5.262187 4.458606 2.451801 0.000000 4.103984 2.787418 5.046729 5.540809 5.231346 4.976841 6.738877 7.256640 7.590016 7.282819 4.370521 2.856421 5.118946 5.348910 2.432678 2.460898 1.409017 1.412117 6.368345 5.037301 0.000000 7.037873 7.718287 8.105778 4.286893 6.183511 4.874941 6.965791 7.454401 6.361881 8.294381 6.929878 6.550692 3.804604 2.453473 6.618079 6.734009 6.950465 6.866695 1.409626 2.828820 7.028034 0.000000 5.362257 7.375589 7.582978 4.872312 5.703646 4.316531 6.748024 7.650616 6.300191 7.762612 6.319798 5.692508 3.856766 2.454179 5.256340 6.176317 6.226795 5.346386 2.825620 1.411747 5.848219 2.448465 0.000000 6.665155 7.920524 8.442688 5.110526 6.514221 5.125027 7.432461 8.151174 6.849657 8.604272 7.202894 6.651734 4.338681 2.835529 6.415378 6.959110 7.012087 6.501820 2.447414 2.449794 6.803453 1.415288 1.414115 0.000000 6.103709 7.141164 3.549038 2.676137 2.733725 3.405919 2.191294 1.103106 2.786565 3.519493 3.362333 4.521103 3.382017 4.798842 5.681292 4.878884 6.210117 6.876262 5.311364 5.909547 7.108529 6.709218 7.193007 7.538167 0.000000 6.661133 8.587834 3.970979 4.362780 3.472316 4.433865 2.180971 1.105535 2.744065 2.826316 4.133834 5.564650 4.811412 6.193936 6.616842 6.149415 7.541143 7.940788 6.794368 7.156628 8.353553 8.150101 8.456370 8.896027 1.799193 0.000000 5.833477 7.065464 2.398033 3.956176 2.793170 4.010889 2.199196 1.101132 3.498037 2.792716 2.851011 4.246722 4.451188 5.951165 5.448839 4.670965 6.073328 6.703513 6.724183 6.830437 6.976268 8.120515 8.210149 8.780608 1.793524 1.791728 0.000000 4.629429 8.837510 4.832697 4.179173 2.771056 2.719503 2.213756 3.513230 1.104875 2.791539 4.111378 5.069524 3.569927 4.322713 5.370049 6.201537 7.319710 6.648933 5.217090 4.725320 7.537847 6.252174 5.851785 6.527261 3.800899 3.775729 4.375326 0.000000 5.557469 8.320636 4.836489 2.965080 2.797245 2.666068 2.207338 2.762928 1.102954 3.507344 4.130456 5.092200 2.823404 3.756837 5.743132 5.892087 7.061603 6.958432 4.305106 4.666651 7.551924 5.508189 5.797385 6.155470 2.563555 3.053404 3.795769 1.798014 0.000000 6.056445 9.505744 5.053927 4.547319 3.452267 3.848127 2.157777 2.761460 1.103988 2.734677 4.685409 5.939988 4.422853 5.423405 6.564384 6.890468 8.162808 7.905796 6.067542 6.145360 8.632508 7.223429 7.291972 7.769535 3.155539 2.513178 3.755450 1.783892 1.784309 0.000000 4.513638 7.923288 2.373559 5.314177 2.753527 4.066537 2.200931 2.823289 3.498241 1.100808 2.806110 4.207436 5.174387 6.490899 4.869652 5.218708 6.502355 6.236041 7.609459 6.897169 6.957501 8.875176 8.275531 9.170956 3.818134 3.205653 2.602964 3.804966 4.370621 3.752117 0.000000 5.578054 9.325821 3.933387 5.659068 3.462050 4.529338 2.179521 2.794650 2.772377 1.104859 4.109007 5.555547 5.534801 6.773560 6.179962 6.592126 7.914270 7.585415 7.731683 7.285143 8.369340 8.968644 8.590026 9.352591 3.814392 2.604831 3.112548 3.140665 3.780214 2.515215 1.789369 0.000000 3.942001 8.644562 3.606795 5.383843 2.759535 3.615041 2.201891 3.527871 2.761928 1.105239 3.411240 4.594505 4.892075 5.946023 4.869363 5.859929 7.035713 6.247607 7.109114 6.145798 7.225452 8.233678 7.421686 8.371860 4.367426 3.825991 3.818838 2.565272 3.794621 3.071393 1.795231 1.791954 0.000000 2.714235 6.721627 4.166310 3.250046 2.075054 1.023113 3.091814 4.327491 3.065179 3.876765 2.981116 3.136255 2.122884 2.618001 3.093457 4.278320 5.104142 4.189502 3.962772 2.597948 5.093497 4.931256 3.922664 4.916923 4.322846 5.141833 4.821760 2.642655 3.134352 4.139555 4.380179 4.783234 3.556628 0.000000 4.995567 2.927476 2.912770 3.632792 3.666225 4.043295 4.794540 4.624830 5.926377 5.600837 2.670336 2.172034 3.981945 5.023337 3.415587 1.093370 2.180824 3.923624 5.846069 5.596897 3.452289 7.012769 6.805716 7.438473 4.367582 5.689786 4.142794 6.371780 5.815115 6.784500 5.192671 6.502090 6.065636 4.791148 0.000000 2.886231 4.966037 5.585022 6.311157 5.358345 4.962470 6.818923 7.747480 7.475902 7.091822 4.772253 3.456534 5.493091 5.509883 2.175920 3.923683 3.423432 1.093455 6.731849 4.722286 2.178796 7.233109 5.413819 6.660549 7.784588 8.774227 7.619317 7.116600 7.614152 8.514613 6.892736 8.190849 6.706593 4.640438 5.016856 0.000000 6.856298 7.052698 6.790471 2.551038 5.003171 3.985281 5.572452 5.703769 5.100934 7.059547 5.774535 5.728126 2.653438 2.164140 6.249266 5.805950 6.363433 6.797376 1.094861 3.433954 6.849375 2.189095 3.920103 3.448609 4.814144 6.356841 6.370934 5.356396 4.111801 5.887867 7.599241 7.641008 7.267502 4.467829 5.776943 7.446897 0.000000 3.230508 6.374377 5.663758 4.039544 3.917990 2.665447 5.130137 6.197289 5.017661 5.945103 4.408187 3.803748 2.829961 2.197174 3.255069 4.602488 4.869061 3.657603 3.453403 1.096772 4.475181 3.924602 2.165584 3.434647 5.971159 7.080667 6.619689 4.538487 4.815415 6.088248 6.338244 6.880210 5.557263 2.102272 5.347584 3.834315 4.347426 0.000000 4.959480 2.923036 6.106978 6.449607 6.308640 5.976454 7.822766 8.330954 8.634350 8.363950 5.462892 3.949620 6.029139 6.082383 3.428708 3.449983 2.181872 2.180866 6.998804 5.660421 1.093219 7.497814 6.265508 7.171410 8.145182 9.430785 8.042705 8.548973 8.559668 9.688956 8.030140 9.453850 8.274045 6.038266 4.354137 2.518413 7.525265 5.149329 0.000000 8.120945 8.376711 8.978289 4.947244 7.083917 5.827664 7.767516 8.122088 7.098903 9.152655 7.843442 7.504180 4.669782 3.444509 7.649705 7.583525 7.780882 7.872582 2.173693 3.924062 7.933846 1.095252 3.441514 2.180513 7.295043 8.753355 8.814923 7.064419 6.162274 7.879568 9.754615 9.764870 9.150772 5.951833 7.768493 8.258900 2.525137 5.019710 8.356004 0.000000 5.390231 7.801082 8.125643 5.829770 6.329626 4.985931 7.420800 8.441330 7.004958 8.286040 6.866676 6.133253 4.745130 3.445427 5.456119 6.682634 6.596807 5.380239 3.920858 2.174539 5.990164 3.441558 1.095348 2.179280 8.073138 9.257220 8.961565 6.432068 6.620696 7.995937 8.770542 9.144159 7.824462 4.425961 7.429591 5.224593 5.015223 2.484990 6.292751 4.347426 0.000000 7.541579 8.705688 9.513460 6.182212 7.591769 6.196765 8.500638 9.234331 7.863374 9.646911 8.268484 7.660257 5.434076 3.931063 7.336491 7.936191 7.878518 7.301675 3.440184 3.441700 7.578289 2.181626 2.179520 1.095535 8.613207 9.959673 9.874691 7.492847 7.167725 8.753331 10.228567 10.384395 9.370336 5.930452 8.442395 7.354027 4.357510 4.335126 7.830831 2.513394 2.510285 0.000000 C18H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:8,9,10,24,22,23,19,20,21,18,16,14,17,12,15,13,11,7,2,1,6,5,4,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1/rA:42ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s7;s3s5;s11;s4s6;s13;s1s12;s12;s2s16;s15;s14;s14;s17s18;s19;s20;s22s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s6;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1954735 0.1885488 0.1334351 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= 17766 NPrTT= 88966 LenC2= 15356 LenP2D= 47243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.49D-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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1874.82712788462 -1873.83876826993 0.988359614692 -1874.78566013238 -0.946891862452 -1875.30201769842 -0.516357566035 -1875.32674927819 -0.024731579775 -1875.36154491201 -0.034795633817 -1875.36543152561 -0.003886613598 -1875.36614966607 -0.000718140466 -1875.36645441788 -0.000304751803 -1875.36651236440 -0.000057946521 -1875.36652946937 -0.000017104976 -1875.36678032947 -0.000250860097 -1875.36677961552 0.000000713952 -1875.36678116302 -0.000001547496 -1875.36678142569 -0.000000262671 -1875.36678152042 -0.000000094737 -1875.36678152565 -0.000000005230 -1875.36678152599 -0.000000000333 -1875.36678152620 -0.000000000215 -1875.36678152623 -0.000000000033 -1875.36678153 20 1.868022332770e+03 -9.156147408858e+03 3.039992266793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589284. 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: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.49D+02 8.76D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.44D+02 2.64D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 8.01D-01 1.18D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 6.23D-04 3.35D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.65D-07 2.89D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.66D-11 3.09D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.74D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 615 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.126 -21.674 227.597 1.271 12.534 218.944 399.783 -50.149 393.673 2.847 41.707 483.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5523.200S 2017-09-14T09:13:54.000+02:00 -100.72841 -100.71240 -18.75096 -18.75022 -14.07396 -14.07114 -10.02023 -10.01876 -9.99102 -9.98351 -9.96075 -9.95453 -9.94438 -9.94203 -9.93913 -9.93845 -9.93198 -9.92813 -9.92741 -9.92493 -9.92385 -9.89420 -9.88200 -9.87330 -9.20736 -9.19139 -7.03287 -7.01974 -7.01899 -7.01731 -7.00337 -7.00295 -0.98508 -0.95873 -0.91910 -0.83892 -0.80690 -0.80330 -0.78591 -0.76416 -0.73566 -0.71698 -0.70118 -0.69508 -0.67441 -0.62790 -0.61677 -0.61315 -0.59751 -0.57277 -0.56739 -0.55289 -0.54947 -0.53226 -0.49329 -0.49126 -0.46298 -0.45537 -0.44858 -0.43737 -0.42252 -0.41995 -0.40744 -0.40516 -0.39801 -0.39453 -0.38988 -0.38467 -0.37514 -0.37272 -0.37196 -0.36417 -0.35763 -0.34854 -0.34400 -0.33902 -0.33498 -0.33132 -0.32889 -0.32598 -0.31928 -0.31702 -0.29899 -0.29654 -0.29437 -0.28685 -0.27751 -0.26132 -0.25054 -0.24810 -0.24521 -0.23182 -0.22919 -0.22012 -0.21245 -0.08816 -0.07814 -0.06587 -0.05792 -0.04358 -0.03631 -0.02006 -0.00762 0.03690 0.06310 0.07128 0.08345 0.08857 0.09884 0.10126 0.10840 0.11522 0.11779 0.12363 0.12523 0.12715 0.13235 0.13383 0.14133 0.14697 0.15581 0.15804 0.16903 0.17353 0.17612 0.18011 0.18423 0.18816 0.19681 0.19808 0.20228 0.20375 0.20918 0.22852 0.23315 0.24037 0.24750 0.24970 0.25856 0.26311 0.26691 0.27339 0.27694 0.28125 0.28371 0.28729 0.29700 0.30171 0.30777 0.31379 0.32135 0.32993 0.33193 0.33616 0.34347 0.34448 0.34954 0.35668 0.35753 0.36108 0.36553 0.36996 0.37878 0.38215 0.38567 0.38733 0.39087 0.39316 0.39480 0.40085 0.40471 0.41067 0.41629 0.42126 0.42808 0.44110 0.44695 0.44990 0.46332 0.46984 0.47883 0.49247 0.50387 0.50627 0.50837 0.51456 0.52803 0.54512 0.56471 0.57261 0.57617 0.58894 0.59395 0.59766 0.60974 0.61771 0.62275 0.64081 0.64755 0.65752 0.67352 0.67805 0.68322 0.68972 0.70529 0.71004 0.71986 0.74218 0.76008 0.76997 0.77711 0.79965 0.81331 0.82425 0.84013 0.86117 0.86350 0.87535 0.87763 0.89868 0.91352 0.92637 0.93428 0.94505 0.95861 0.96316 0.97073 0.97748 0.99073 1.00029 1.01937 1.03658 1.04717 1.05067 1.08046 1.10257 1.11566 1.12381 1.13331 1.13868 1.15552 1.16015 1.17007 1.17797 1.19955 1.21507 1.22615 1.23161 1.25991 1.27164 1.28335 1.29828 1.30981 1.34471 1.42366 1.47501 1.48598 1.50775 1.73419 1.77087 5.86760 5.88013 5.88952 5.89888 5.90251 5.92285 8.79491 8.85054 22.24924 22.29596 22.48055 22.48752 22.51253 22.53584 22.54629 22.57877 22.58071 22.63890 22.64035 22.65090 22.65583 22.65803 22.66221 22.66805 22.75916 22.75950 31.47707 31.50077 41.56783 41.57923 217.69839 217.75762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O 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 H H H H H H H H -0.061898 -0.038751 -0.243581 -0.244713 -0.137912 -0.409786 0.314907 -0.702637 -0.720317 -0.702687 0.146355 0.457680 0.179279 0.310883 -0.332039 -0.309273 -0.111993 -0.214094 -0.361373 -0.352448 -0.212263 -0.220257 -0.242986 -0.224897 0.254814 0.199842 0.262286 0.206093 0.246766 0.225220 0.273603 0.210424 0.207182 0.325841 0.287315 0.263294 0.274658 0.229329 0.264136 0.235567 0.232868 0.235562 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 O O N N C C C C C C C C C C C C C C C C C C -0.061898 -0.038751 -0.243581 -0.244713 -0.137912 -0.083945 0.314907 0.014305 -0.042238 -0.011479 0.146355 0.457680 0.179279 0.310883 -0.332039 -0.021958 -0.111993 0.049199 -0.086715 -0.123119 0.051873 0.015310 -0.010117 0.010665 0.00000 6.82941838e-02 1.88610198e+00 1.45945619e+00 2.41126478e+02 -2.16742067e+01 2.27597173e+02 1.27095010e+00 1.25344284e+01 2.18943895e+02 -10.7227 -5.8467 -4.5759 0.0010 0.0011 0.0012 18.5306 24.9803 28.6160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4701 24.6999 28.6001 32.4131 53.4700 60.4794 85.1027 96.7587 106.4629 131.6864 138.4753 163.4143 179.8626 184.2117 201.9374 235.7341 245.1800 259.8197 285.2017 294.9010 298.1622 308.2869 325.3021 340.2076 364.9230 377.7594 387.9319 402.4151 406.7564 435.3104 458.6092 471.8633 481.2858 503.5847 508.6904 554.7039 581.1922 614.3545 631.2720 650.3999 687.0360 692.4478 704.5045 709.3110 722.0184 756.7092 794.1755 804.0254 809.1063 858.6150 867.7662 872.5866 899.4773 918.6924 929.8261 940.5810 944.8709 956.3364 987.5946 989.9677 1007.4088 1008.2723 1019.9349 1031.7135 1034.8533 1066.1178 1082.5197 1090.5654 1125.6597 1148.5195 1175.0427 1193.4479 1195.3156 1212.5020 1234.4873 1249.3486 1261.2199 1262.2056 1321.2751 1329.2555 1362.7414 1374.4697 1376.8337 1383.0401 1385.3353 1402.4987 1431.0150 1441.8947 1447.3819 1451.9435 1464.4928 1470.6673 1476.2772 1486.2769 1488.6773 1506.5020 1558.9962 1578.1284 1584.8221 1594.1738 1611.1050 1613.3213 2987.4751 2990.0359 2994.6316 3079.6667 3086.8815 3091.9112 3099.4588 3114.0391 3117.6485 3123.2997 3134.5654 3147.1785 3159.3798 3162.8135 3171.0029 3174.6169 3182.6296 3505.1513 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