Gaussian 09 GINC-KIMIK2080 CBGUSER 000266949 EM64L-G09RevD.01 3-Mar-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 313.6504999999998 0 1 AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9275.inp" -scrdir="/scratch/" chk=000266949.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266949 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 18 19 19 21 21 22 23 23 23 20 39 20 22 6 8 26 7 24 25 9 10 11 12 17 27 18 28 14 29 15 30 14 15 19 31 32 17 18 20 33 34 21 35 22 36 23 37 38 1.7698 1.3799 0.996 1.2102 1.2096 1.4876 1.4055 1.0207 1.5104 1.1157 1.1197 1.403 1.4033 1.413 1.4202 1.3953 1.0897 1.395 1.0919 1.3913 1.0856 1.3861 1.0872 1.407 1.413 1.4589 1.0923 1.0926 1.4045 1.4034 1.4778 1.0946 1.0945 1.3468 1.1031 1.4773 1.0866 1.5223 1.1081 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 8 5 5 5 7 7 24 6 6 9 5 5 11 7 7 17 7 7 18 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 17 17 18 9 9 16 10 10 16 13 13 21 2 2 3 19 19 22 4 4 21 1 1 1 22 22 37 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 8 26 26 7 24 25 24 25 25 9 10 10 11 12 12 17 27 27 18 28 28 14 29 29 15 30 30 15 19 19 13 31 31 13 32 32 18 20 20 16 33 33 16 34 34 21 35 35 3 16 16 22 36 36 21 23 23 22 37 38 37 38 38 112.0761 120.0032 113.9897 116.6159 109.9277 111.4649 108.5395 111.2851 109.2006 106.3015 119.9115 120.0014 120.081 122.3591 118.0632 119.4464 119.9801 120.4503 119.5695 120.1023 119.82 120.0777 119.7154 120.832 119.4468 119.8353 120.2488 119.9118 118.4183 122.4702 119.1115 121.388 119.1227 119.4892 121.1921 119.321 119.4867 120.2907 118.2324 121.4769 119.8186 120.5887 119.5926 119.7267 120.6364 119.6368 125.694 115.4606 118.8455 119.1701 111.5686 129.2613 120.4469 122.427 117.1261 124.0144 121.9958 113.9898 110.1391 108.4932 108.4991 110.9427 110.8941 107.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 8 8 8 26 26 26 6 6 26 26 5 5 24 24 25 25 6 6 10 10 6 6 9 9 5 5 12 12 5 5 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 15 15 19 19 14 14 19 19 14 14 15 15 18 18 20 20 17 17 20 20 17 17 18 18 13 13 35 35 19 19 36 36 4 4 4 21 21 21 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 20 20 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 16 7 24 25 7 24 25 11 12 11 12 9 10 9 10 9 10 17 27 17 27 18 28 18 28 14 29 14 29 15 30 15 30 16 33 16 33 16 34 16 34 13 31 13 31 13 32 13 32 11 31 11 31 12 32 12 32 21 35 21 35 9 33 9 33 10 34 10 34 2 3 2 3 22 36 22 36 4 23 4 23 1 37 38 1 37 38 -0.0779 179.9558 176.0281 52.1479 -64.595 30.6211 -93.2591 149.998 20.2447 -163.9468 164.7814 -19.4101 -123.6847 57.2093 0.3002 -178.8059 117.3431 -61.763 -178.9205 1.0261 0.1848 -179.8686 179.089 -0.9336 -0.0155 179.9619 175.0266 -4.097 -0.7259 -179.8495 -175.1758 4.0893 0.7586 -179.9763 -0.2302 179.8575 179.8228 -0.0895 -0.1064 -179.9933 179.9162 0.0294 0.4324 -179.6915 179.5681 -0.5558 -0.4946 179.675 -179.7622 0.4074 -0.1583 179.9661 179.8143 -0.0613 0.1905 -179.9794 -179.7831 0.047 1.2793 -178.7535 -178.7483 1.2189 0.1082 -179.9786 -179.9297 -0.0166 0.0605 179.9485 -179.9003 -0.0123 179.8525 -0.1096 -0.1859 179.852 -179.966 0.1009 0.0679 -179.8652 0.6078 -179.3815 -179.4556 0.5551 0.1637 120.3025 -119.951 -179.8467 -59.708 60.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 10905 LenP2D= 34332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.41D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00435 0.00478 0.00578 0.01058 0.01061 0.01279 0.01473 0.01574 0.01746 0.01763 0.01886 0.01957 0.01961 0.01987 0.02012 0.02027 0.02039 0.02061 0.02075 0.02079 0.02081 0.02095 0.02102 0.02107 0.02113 0.02116 0.02137 0.02307 0.02759 0.03650 0.04972 0.05995 0.06467 0.06891 0.07019 0.09853 0.13163 0.14933 0.15885 0.15979 0.15998 0.16000 0.16000 0.16000 0.16002 0.16008 0.16015 0.16028 0.16249 0.16340 0.16716 0.21398 0.21784 0.21997 0.22009 0.22098 0.22273 0.22733 0.22925 0.23151 0.23403 0.24091 0.24459 0.24740 0.25000 0.25064 0.25134 0.25438 0.25534 0.26113 0.27269 0.30814 0.31672 0.31782 0.31997 0.32800 0.32824 0.33366 0.33972 0.34288 0.34325 0.34523 0.34589 0.34600 0.34859 0.34933 0.35170 0.35306 0.35349 0.35913 0.38109 0.40171 0.41069 0.41542 0.41703 0.43652 0.43784 0.44346 0.44813 0.45081 0.45491 0.45642 0.45707 0.46833 0.48092 0.48773 0.50533 0.56117 0.90696 1.00251 RFO step: Lambda=-4.03341078D-08. 1 2 3 0.00222112 0.00000307 0.00000000 0.00000107 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.51343 2.65331 1.87958 2.37077 2.38890 2.77629 2.62645 1.92916 2.87820 2.09989 2.09711 2.67846 2.68401 2.70581 2.70287 2.66225 2.07142 2.66119 2.07100 2.64826 2.06761 2.64384 2.07303 2.69738 2.70235 2.75175 2.07072 2.07256 2.67939 2.68182 2.81172 2.06880 2.06618 2.60164 2.08042 2.79572 2.07558 2.90926 2.08543 2.08543 1.89933 2.17303 2.03849 2.05936 1.94281 1.94285 1.89446 1.91631 1.90319 1.86193 2.10301 2.10160 2.07837 2.13032 2.08949 2.06336 2.10514 2.08820 2.08984 2.10561 2.08416 2.09338 2.10271 2.09917 2.08124 2.10392 2.08483 2.09442 2.04397 2.15999 2.07922 2.12606 2.06902 2.08808 2.12629 2.08236 2.07453 2.09085 2.06231 2.13003 2.09407 2.11711 2.07199 2.09233 2.11020 2.08063 2.23864 2.03446 2.01009 2.12390 1.96379 2.19550 2.10855 2.12105 2.05359 2.16353 2.14558 1.97407 1.98254 1.86358 1.86369 1.92387 1.92376 1.90357 -0.00187 3.13950 -2.89915 1.23983 -0.80435 0.41422 -1.72999 2.50901 0.03755 -3.11030 3.00548 -0.14237 -2.26787 0.89582 -0.10850 3.05519 1.92570 -1.19380 -3.11606 0.02893 0.00373 -3.13447 3.12024 -0.01199 0.00043 -3.13180 3.12321 -0.03131 -0.01221 3.11645 -3.12668 0.00984 0.00889 -3.13777 -0.00534 -3.14143 3.13286 -0.00324 -0.00294 -3.13751 3.12924 -0.00533 0.00667 3.14064 -3.12212 0.01184 0.00008 3.14009 -3.13641 0.00360 0.00236 -3.13152 3.13928 0.00540 -0.00576 3.13741 3.14028 0.00026 0.00495 -3.13653 -3.14141 0.00030 0.00277 3.13901 -3.13922 -0.00298 0.00134 3.13603 -3.13984 -0.00515 3.14042 -0.00140 -0.00158 3.13978 -3.14116 0.00018 0.00032 -3.14153 -0.00193 3.13973 3.13990 -0.00162 -0.00012 2.09033 -2.09063 3.14141 -1.05133 1.05090 0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00032 -0.00060 -0.00075 -0.00051 -0.00043 -0.00058 -0.00034 3.51368 2.65328 1.87958 2.37084 2.38902 2.77626 2.62652 1.92919 2.87821 2.09993 2.09712 2.67847 2.68399 2.70576 2.70285 2.66221 2.07142 2.66119 2.07098 2.64823 2.06761 2.64381 2.07302 2.69740 2.70235 2.75171 2.07072 2.07256 2.67941 2.68181 2.81159 2.06880 2.06618 2.60167 2.08043 2.79561 2.07558 2.90913 2.08543 2.08543 1.89926 2.17292 2.03842 2.05929 1.94300 1.94290 1.89438 1.91627 1.90314 1.86186 2.10283 2.10176 2.07838 2.13035 2.08945 2.06338 2.10513 2.08822 2.08982 2.10557 2.08414 2.09343 2.10269 2.09918 2.08124 2.10393 2.08483 2.09441 2.04395 2.15998 2.07925 2.12607 2.06903 2.08806 2.12628 2.08238 2.07452 2.09081 2.06237 2.13000 2.09409 2.11713 2.07195 2.09236 2.11018 2.08062 2.23861 2.03454 2.01003 2.12380 1.96387 2.19552 2.10857 2.12101 2.05360 2.16348 2.14549 1.97422 1.98248 1.86342 1.86354 1.92399 1.92396 1.90359 -0.00187 3.13948 -2.89810 1.24075 -0.80332 0.41702 -1.72731 2.51181 0.03829 -3.10987 3.00444 -0.14371 -2.27117 0.89282 -0.11163 3.05236 1.92243 -1.19677 -3.11572 0.02930 0.00377 -3.13439 3.11993 -0.01222 0.00042 -3.13173 3.12298 -0.03157 -0.01214 3.11650 -3.12651 0.01000 0.00877 -3.13790 -0.00540 -3.14143 3.13277 -0.00327 -0.00296 -3.13752 3.12914 -0.00542 0.00671 3.14061 -3.12206 0.01183 0.00015 3.14015 -3.13633 0.00367 0.00228 -3.13153 3.13924 0.00543 -0.00573 3.13745 3.14027 0.00026 0.00515 -3.13642 -3.14116 0.00046 0.00281 3.13898 -3.13915 -0.00297 0.00134 3.13602 -3.13987 -0.00519 3.14035 -0.00150 -0.00161 3.13972 -3.14117 0.00019 0.00040 -3.14143 -0.00206 3.13943 3.13976 -0.00194 -0.00071 2.08958 -2.09114 3.14098 -1.05191 1.05055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.008489 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081052e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 18 19 19 21 21 22 23 23 23 20 39 20 22 6 8 26 7 24 25 9 10 11 12 17 27 18 28 14 29 15 30 14 15 19 31 32 17 18 20 33 34 21 35 22 36 23 37 38 1.8592 1.4041 0.9946 1.2546 1.2642 1.4692 1.3899 1.0209 1.5231 1.1112 1.1097 1.4174 1.4203 1.4319 1.4303 1.4088 1.0961 1.4082 1.0959 1.4014 1.0941 1.3991 1.097 1.4274 1.43 1.4562 1.0958 1.0967 1.4179 1.4192 1.4879 1.0948 1.0934 1.3767 1.1009 1.4794 1.0983 1.5395 1.1036 1.1036 -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 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 20 6 6 8 5 5 5 7 7 24 6 6 9 5 5 11 7 7 17 7 7 18 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 17 17 18 9 9 16 10 10 16 13 13 21 2 2 3 19 19 22 4 4 21 1 1 1 22 22 37 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 8 26 26 7 24 25 24 25 25 9 10 10 11 12 12 17 27 27 18 28 28 14 29 29 15 30 30 15 19 19 13 31 31 13 32 32 18 20 20 16 33 33 16 34 34 21 35 35 3 16 16 22 36 36 21 23 23 22 37 38 37 38 38 108.8233 124.5057 116.7966 117.9929 111.315 111.317 108.5446 109.7964 109.045 106.6807 120.4936 120.4128 119.0817 122.0584 119.7187 118.222 120.6154 119.6452 119.7391 120.6423 119.4137 119.9418 120.4761 120.2735 119.2463 120.5457 119.452 120.0017 117.111 123.7583 119.1303 121.814 118.5464 119.6382 121.8275 119.3107 118.8617 119.7969 118.1616 122.0415 119.9815 121.3014 118.7164 119.8815 120.9058 119.2115 128.2644 116.5661 115.1694 121.6904 112.5166 125.793 120.8112 121.527 117.6618 123.9612 122.9328 113.106 113.5911 106.7754 106.7815 110.2295 110.2236 109.0663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 8 8 8 26 26 26 6 6 26 26 5 5 24 24 25 25 6 6 10 10 6 6 9 9 5 5 12 12 5 5 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 15 15 19 19 14 14 19 19 14 14 15 15 18 18 20 20 17 17 20 20 17 17 18 18 13 13 35 35 19 19 36 36 4 4 4 21 21 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 20 20 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 16 7 24 25 7 24 25 11 12 11 12 9 10 9 10 9 10 17 27 17 27 18 28 18 28 14 29 14 29 15 30 15 30 16 33 16 33 16 34 16 34 13 31 13 31 13 32 13 32 11 31 11 31 12 32 12 32 21 35 21 35 9 33 9 33 10 34 10 34 2 3 2 3 22 36 22 36 4 23 4 23 1 37 38 1 37 -0.1069 179.8802 -166.1089 71.0368 -46.086 23.733 -99.1213 143.7559 2.1516 -178.2072 172.2015 -8.1573 -129.9393 51.3265 -6.2164 175.0494 110.3342 -68.4 -178.537 1.6574 0.2139 -179.5917 178.7763 -0.6871 0.0244 -179.4391 178.9469 -1.7941 -0.6995 178.5595 -179.1455 0.5639 0.5094 -179.7813 -0.3059 -179.9908 179.4995 -0.1854 -0.1686 -179.7661 179.292 -0.3055 0.3823 179.9452 -178.8842 0.6786 0.0048 179.9142 -179.703 0.2064 0.1355 -179.4227 179.8676 0.3094 -0.3301 179.7601 179.9249 0.0151 0.2836 -179.7097 -179.9894 0.0173 0.1589 179.8519 -179.8639 -0.1709 0.077 179.6813 -179.8993 -0.295 179.933 -0.0805 -0.0903 179.8962 -179.9752 0.0104 0.0182 -179.9962 -0.1106 179.8934 179.9033 -0.0927 -0.0066 119.7672 -119.7841 179.9894 -60.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.6504999999998 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AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.655836 0.000000 18.215918 2.322942 0.000000 3.039605 15.355740 16.024555 0.000000 10.891876 7.067662 7.437934 8.604832 0.000000 11.620658 6.546987 6.638038 9.585014 1.469151 0.000000 13.080231 5.059357 5.141938 10.966891 2.470810 1.523077 0.000000 9.517988 8.377037 8.821191 7.218682 1.389856 2.530522 3.791701 0.000000 14.135091 4.852928 4.307837 12.090368 3.635824 2.553361 1.417382 4.942102 0.000000 13.514338 4.188329 4.888577 11.290884 2.997530 2.554852 1.420319 4.257728 2.446072 0.000000 8.639617 9.264015 9.594321 6.678124 2.468702 2.982466 4.452579 1.431852 5.512815 5.079313 0.000000 9.117343 9.053545 9.669730 6.522378 2.438942 3.821884 4.884311 1.430299 6.043540 5.123086 2.456194 0.000000 6.705746 11.140419 11.692439 4.346669 4.269747 5.257345 6.625187 2.880162 7.754433 7.019720 2.471918 2.472345 0.000000 7.241709 10.582543 10.985096 5.328280 3.739964 4.383469 5.844985 2.459578 6.910643 6.395895 1.401398 2.819514 1.427391 0.000000 7.803680 10.399030 11.048580 5.135723 3.718607 4.986492 6.175951 2.457052 7.335556 6.429356 2.819034 1.399057 1.430020 2.437788 0.000000 15.833094 2.405269 2.443609 13.630523 5.094967 4.362083 2.839198 6.460874 2.447751 2.447144 7.252106 7.329371 9.311720 8.627306 8.690201 0.000000 15.470725 3.708007 2.900148 13.369701 4.806566 3.850793 2.455105 6.167620 1.408803 2.825352 6.832067 7.168856 9.023349 8.232148 8.509469 1.417875 0.000000 14.903351 2.780093 3.712000 12.647771 4.341128 3.852044 2.457503 5.631225 2.827124 1.408243 6.485958 6.407521 8.397218 7.803269 7.737562 1.419157 2.454424 0.000000 5.332647 12.552457 13.145780 2.893905 5.724655 6.694619 8.075396 4.335503 9.199514 8.445654 3.823583 3.785533 1.456164 2.543203 2.488519 10.759111 10.476731 9.818144 0.000000 17.296618 1.404071 1.254559 15.064489 6.548537 5.849297 4.326509 7.914898 3.793003 3.824988 8.734300 8.718684 10.760984 10.104490 10.089464 1.487899 2.493103 2.543297 12.204517 0.000000 4.194665 13.524573 14.052328 2.424118 6.698038 7.480255 8.923847 5.323420 10.004714 9.368673 4.502921 5.012147 2.549283 3.103756 3.802463 11.671129 11.323068 10.762732 1.376730 13.135667 0.000000 2.849186 14.918612 15.497657 1.264154 8.114505 8.946302 10.379583 6.729300 11.469286 10.785677 5.974713 6.269513 3.878953 4.578571 4.956719 13.108692 12.782846 12.170455 2.484075 14.566030 1.479433 0.000000 1.859229 15.914728 16.418092 2.466634 9.148819 9.810381 11.279548 7.793669 12.318046 11.754749 6.837334 7.530524 5.067965 5.449459 6.293548 14.047702 13.658776 13.151036 3.811699 15.517087 2.519214 1.539512 0.000000 11.626654 7.177534 6.926754 9.706271 2.140128 1.111214 2.168171 2.948018 2.627414 3.464309 3.150954 4.248431 5.457065 4.493832 5.312989 4.854104 4.033951 4.624814 6.851635 6.306293 7.551235 9.015321 9.807165 0.000000 11.234808 6.902574 7.117043 9.377314 2.104045 1.109745 2.157401 2.748880 3.203995 2.904583 2.767800 4.122860 5.148950 4.108524 5.112373 4.827709 4.419959 4.208608 6.528739 6.288840 7.176431 8.648762 9.403896 1.781646 0.000000 11.522960 6.649067 7.091487 9.073308 1.020865 2.133745 2.577161 2.075037 3.652370 2.868108 3.371118 2.604844 4.823811 4.531675 3.996715 4.808512 4.642884 4.050735 6.248836 6.188598 7.338661 8.702346 9.833275 2.765053 2.948354 0.000000 13.980654 5.829617 4.970775 12.046281 3.914848 2.756211 2.178872 5.087979 1.096149 3.440251 5.492417 6.248253 7.771339 6.853256 7.465542 3.439968 2.172173 3.923257 9.184578 4.664336 9.914134 11.376026 12.158125 2.363865 3.419753 4.052981 0.000000 12.839054 4.831715 5.850404 10.576346 2.793589 2.753084 2.178820 3.833056 3.437986 1.095927 4.685783 4.561134 6.409421 5.893799 5.795498 3.441016 3.921231 2.173666 7.790248 4.713350 8.736345 10.114788 11.117869 3.822398 2.894917 2.715563 4.344239 0.000000 9.164735 9.046438 9.220206 7.468862 2.731303 2.658724 4.141469 2.197019 5.072486 4.926647 1.094131 3.454951 3.453357 2.158538 3.912941 6.946156 6.416901 6.302384 4.699488 8.426288 5.165745 6.642834 7.320187 2.673951 2.206032 3.737196 4.961858 4.685168 0.000000 9.966092 8.638231 9.342510 7.232638 2.670616 4.139306 4.916427 2.189093 6.040667 4.986088 3.452535 1.096998 3.462163 3.916507 2.166935 7.070816 7.025778 6.137052 4.655088 8.378934 5.952026 7.121377 8.455071 4.641107 4.621788 2.397247 6.347968 4.437831 4.367837 0.000000 6.708770 11.301692 11.628949 5.230080 4.617451 5.017026 6.504148 3.442979 7.497157 7.124604 2.152276 3.915185 2.187494 1.095777 3.438210 9.303555 8.842443 8.527932 2.790431 10.783488 2.827922 4.273587 4.861177 5.017176 4.583518 5.485356 7.356404 6.659149 2.459629 5.012182 0.000000 7.737496 11.004802 11.748272 4.857607 4.596057 5.946809 7.039358 3.446582 8.197473 7.188213 3.915781 2.159295 2.182181 3.433550 1.096750 9.419083 9.311163 8.431066 2.686390 10.770295 4.062270 4.954786 6.414465 6.295117 6.133280 4.695803 8.363874 6.512104 5.009661 2.484504 4.349662 0.000000 16.312759 4.049006 2.564563 14.257823 5.743297 4.739129 3.454241 7.086006 2.187647 3.919917 7.699072 8.098593 9.920841 9.095533 9.431159 2.168060 1.094760 3.438172 11.368594 2.669375 12.187090 13.650032 14.493154 4.731079 5.315989 5.576853 2.521376 5.015803 7.227889 7.954020 9.664819 10.235220 0.000000 15.344544 2.412873 4.012913 13.037202 5.042121 4.735005 3.452873 6.242821 3.920415 2.181818 7.144197 6.876518 8.891641 8.394630 8.169076 2.173481 3.440138 1.093376 10.272492 2.759270 11.248163 12.616423 13.631319 5.599160 4.996436 4.689387 5.016544 2.516863 7.040029 6.525827 9.144465 8.782401 4.331297 0.000000 5.356709 12.977473 13.660049 2.503997 6.262210 7.377704 8.685575 4.903306 9.832731 8.964145 4.655035 4.055634 2.183195 3.497415 2.657845 11.279506 11.065278 10.297099 1.100912 12.693857 2.096808 2.617133 4.128894 7.583643 7.305269 6.640500 9.865758 8.265542 5.615643 4.729019 3.872564 2.384143 11.972007 10.688599 0.000000 4.476252 13.376630 13.808079 3.369224 6.612945 7.193789 8.670335 5.299312 9.696463 9.199816 4.236281 5.284554 2.860355 2.875387 4.264781 11.453259 11.038178 10.602959 2.164058 12.928348 1.098350 2.214465 2.631097 7.198448 6.783450 7.368816 9.549800 8.626747 4.689970 6.313407 2.232572 4.752892 11.870767 11.140758 3.096428 0.000000 2.420527 15.988169 16.335822 3.176870 9.133216 9.699679 11.202715 7.810989 12.146630 11.803632 6.771916 7.666510 5.219489 5.427042 6.503183 14.014820 13.518814 13.210219 4.100421 15.497284 2.789866 2.182402 1.103563 9.573532 9.320367 9.852589 11.891013 11.254903 7.160276 8.629050 4.739259 6.724069 14.295477 13.768965 4.553714 2.637728 0.000000 2.420615 15.691601 16.253700 3.176891 9.129539 9.702333 11.145179 7.811044 12.214736 11.565962 6.774428 7.667274 5.220234 5.429152 6.504351 13.875352 13.532612 12.948164 4.101141 15.331782 2.789587 2.182328 1.103564 9.761779 9.182063 9.870439 12.098325 10.899995 7.168115 8.629046 4.744788 6.725438 14.386753 13.395526 4.554976 2.636256 1.797597 0.000000 18.650010 0.994631 2.387378 16.341849 8.043835 7.506117 6.005113 9.361004 5.687954 5.178972 10.251103 10.022809 12.129830 11.574065 11.372692 3.260286 4.445414 3.771183 13.541881 1.965170 14.518687 15.911736 16.909154 8.095803 7.865821 7.604263 6.609168 5.822381 10.019410 9.579123 12.289268 11.960559 4.593677 3.375471 13.956798 14.369697 16.980209 16.682632 0.000000 1.2866755 0.0442356 0.0436597 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 10826 LenP2D= 33992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.53D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1434.25897256378 -1434.24519169747 0.013780866308 -1434.50473478907 -0.259543091592 -1434.48446572976 0.020269059307 -1434.63248639553 -0.148020665769 -1434.64365688439 -0.011170488859 -1434.64541346723 -0.001756582842 -1434.64582176631 -0.000408299082 -1434.64584530005 -0.000023533744 -1434.64591704770 -0.000071747650 -1434.64592258057 -0.000005532871 -1434.64591857288 0.000004007691 -1434.64592381645 -0.000005243562 -1434.64592395637 -0.000000139923 -1434.64592396051 -0.000000004143 -1434.64592396068 -0.000000000171 -1434.64592396069 -0.000000000005 -1434.64592396070 -0.000000000015 -1434.64592396 18 1.429701975061e+03 -6.750756260718e+03 2.193851605104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75683532e+00 7.34786152e-01 -3.81208302e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039846074 -0.002524479 0.000530273 0.001435774 -0.014840401 -0.026983480 0.037953282 0.024432022 0.055293691 -0.030111812 -0.072170774 0.015595291 -0.003292696 0.015215061 0.007516055 -0.007595246 0.000164173 -0.007464780 -0.012639218 0.005722269 0.003428871 0.018222507 -0.011571967 -0.004591691 -0.000434718 0.002875487 0.004937642 -0.002805525 -0.003861076 -0.007268909 0.000972487 0.005108102 -0.000912638 0.001813636 0.000692379 -0.000117586 -0.014735440 -0.003976763 0.000399892 -0.000860315 0.008756202 -0.000995904 -0.002798076 -0.007376686 0.002552156 0.007532850 0.001226514 0.004137401 0.006948622 0.003853646 0.008861490 0.002537580 -0.006954706 -0.011198512 0.021944346 -0.017485769 0.003587730 -0.026262998 -0.015515566 -0.035695951 -0.020304131 0.010502465 -0.002119089 0.036234591 0.059487203 -0.012799906 0.021001569 0.017193092 -0.003841293 0.001564594 -0.002215115 -0.001348190 0.000907759 -0.004178298 0.004494694 0.000204944 -0.003101934 -0.000640283 -0.002708230 0.001731209 0.002597831 -0.001903107 -0.000309618 -0.001400139 0.002893672 0.004616319 -0.000593559 0.004542018 -0.004429099 0.000513700 0.000133472 0.002083975 -0.000245907 -0.002057316 -0.002014709 0.000514881 0.001477554 -0.000582017 -0.000543829 0.000384806 0.000805069 0.001303917 -0.003109212 0.003572461 -0.000901708 0.002775661 0.006330242 -0.001376572 0.001740622 -0.002330351 -0.001392558 0.001682233 -0.001527326 0.002315200 -0.003440467 0.002598763 0.003851772 0.072170774 0.014796256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.66477480714 -1434.66480258007 -0.000027772930 -1434.66480250173 0.000000078343 -1434.66480270590 -0.000000204167 -1434.66480275579 -0.000000049894 -1434.66480276837 -0.000000012582 -1434.66480276848 -0.000000000108 -1434.66480276858 -0.000000000103 -1434.66480276858 0.000000000006 -1434.66480277 9 1.428597564280e+03 -6.704698466505e+03 2.171419795954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97414 1.01178 1.08617 0.92133 1.78178 1.80235 1.80319 0.22931 0.22763 0.22782 0.65290 0.91530 0.92328 0.56409 0.95887 0.98612 1.13236 0.85939 0.95256 0.89228 1.09128 1.20026 1.15464 0.31372 0.44627 0.39664 1.13254 0.85915 0.97648 0.85738 1.16946 1.08326 1.11966 0.31079 0.37742 0.35905 1.13256 0.85914 0.97899 0.86488 1.30052 1.08628 0.97335 0.41570 0.24479 0.35690 1.15908 0.83121 0.81291 0.74231 0.95769 0.96107 1.20302 0.13599 0.15096 0.47225 1.17426 0.81418 0.72740 0.70357 0.86318 0.83119 0.96284 0.08770 0.09855 0.22992 1.17442 0.81395 0.75585 0.41940 0.89874 0.81175 0.86405 -0.14849 0.07241 -0.10123 1.17443 0.81408 0.77051 0.30615 0.83647 0.95076 0.77531 -0.07981 -0.20271 0.18253 1.17439 0.81404 0.75158 0.56243 0.91882 0.82044 0.87585 0.07435 0.22887 0.20792 1.17437 0.81400 0.74934 0.56552 0.93286 0.81844 0.86586 0.11831 0.19263 0.14549 1.17430 0.81408 0.74457 0.54203 0.91916 0.91302 0.80684 0.05391 0.12932 0.26990 1.17431 0.81411 0.74262 0.55923 0.92443 0.90305 0.80944 0.14580 0.10015 0.26549 1.17432 0.81398 0.75293 0.41503 0.90744 0.90783 0.80570 -0.12650 -0.37021 0.21210 1.17439 0.81393 0.75114 0.58321 0.92580 0.93380 0.74487 0.11133 0.11943 0.23383 1.17442 0.81400 0.75570 0.55537 0.92598 0.93331 0.74130 0.10592 0.13543 0.23781 1.17434 0.81399 0.75565 0.44393 0.88364 0.84412 0.88585 -0.08887 0.08861 -0.05308 1.17441 0.81398 0.75499 0.57119 0.94163 0.79684 0.86372 0.12020 0.16840 0.14128 1.17441 0.81399 0.75463 0.57025 0.91938 0.80742 0.87643 0.01224 0.20578 0.18634 1.17445 0.81388 0.76251 0.55762 0.92153 0.96325 0.69927 0.00761 0.16712 0.20521 1.17464 0.81386 0.80706 0.23410 0.92885 0.74624 0.76529 0.14132 0.14989 0.12370 1.17434 0.81404 0.74612 0.54049 0.89413 0.92613 0.80698 0.03108 0.10127 0.28400 1.17461 0.81393 0.78793 0.31965 0.91541 0.86043 0.69163 0.02811 -0.00232 0.17173 1.17440 0.81403 0.72558 0.85412 0.72141 0.92800 0.96485 0.08808 0.20052 0.24008 0.51310 0.25316 0.50982 0.25850 0.49538 0.19413 0.51479 0.24089 0.51346 0.22305 0.51738 0.24492 0.51466 0.26122 0.51720 0.25748 0.51481 0.24670 0.50963 0.21471 0.51087 0.21037 0.50965 0.22137 0.51570 0.27178 0.50558 0.22210 0.50558 0.22207 0.47145 0.14029 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 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.033921 -0.439388 -0.245200 -0.213113 -0.426494 -0.492803 0.439149 0.472287 -0.428680 -0.376829 -0.367132 -0.438626 0.507366 -0.391737 -0.379243 0.251821 -0.346633 -0.320866 -0.272452 0.115056 -0.318577 0.238892 -0.711063 0.233737 0.231681 0.310487 0.244320 0.263485 0.237700 0.224118 0.225317 0.238489 0.275658 0.278761 0.268981 0.212515 0.272326 0.272346 0.388263 0.00000 3.23540461e+00 7.90855214e-01 -3.61796539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2236 2.0102 -0.0920 8.4662 -231.3734 -131.0032 -140.4947 -27.2529 -11.4842 1.5079 -63.7496 36.6205 27.1291 -27.2529 -11.4842 1.5079 972.3114 -25.9247 32.1721 73.2919 46.8393 -62.5728 98.2754 -2.6810 18.4144 25.7547 -35956.7119 -813.7196 -492.0128 -1600.2503 -1657.6733 128.5414 -47.2199 -163.9300 -25.1758 -4700.7048 -4542.1081 -215.8639 84.0372 -51.1458 41.8470 0 -1434.6648028 5.512E-9 1.992E-5 -47.3962687,27.2264695,20.1697993,-20.261888,-8.5382036,1.1210508 C01 [X(C18H16Cl1N1O3)] 3.2354046 0.7908552 -0.0361797 @ -0.000061011 -0.000012101 -0.000007106 0.000008183 0.000018953 0.000030347 0.000003190 -0.000002537 -0.000000446 -0.000015821 -0.000027083 0.000008877 0.000013582 -0.000030147 -0.000027246 0.000028386 0.000014661 0.000006872 0.000009181 -0.000009199 -0.000008113 -0.000056072 0.000029531 0.000019113 -0.000009282 0.000010564 0.000002133 -0.000002111 -0.000011333 -0.000005465 0.000010835 -0.000009667 -0.000001167 0.000004101 -0.000003194 -0.000005608 0.000001020 -0.000001187 0.000004106 0.000012213 -0.000000542 -0.000005697 0.000008793 0.000001591 -0.000003011 0.000040602 0.000002380 0.000008414 -0.000017168 0.000000118 -0.000006633 -0.000004994 0.000005453 0.000006539 -0.000009581 -0.000000095 0.000007512 -0.000033150 -0.000014499 -0.000028368 -0.000016612 -0.000023551 0.000005397 0.000017162 0.000080156 -0.000032668 0.000119571 -0.000043262 0.000022998 -0.000005293 -0.000001740 0.000004618 -0.000009111 0.000009764 -0.000000568 0.000005457 -0.000000263 0.000016301 0.000003357 -0.000002970 -0.000001230 0.000001124 0.000003642 0.000006236 0.000001767 -0.000002015 -0.000001630 -0.000003219 0.000003415 -0.000000265 -0.000001450 -0.000002865 -0.000004082 -0.000000899 0.000000704 0.000000078 0.000001787 0.000001190 0.000000843 0.000001107 -0.000000254 0.000000887 0.000002125 -0.000000728 -0.000005139 0.000001151 -0.000004261 0.000000030 -0.000019523 0.000009990 -0.000007249 -0.000019694 0.000009644 -0.000002539 -0.000009702 0.000001739 0.000002928 313.6504999999998 AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266949 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6504999999998 0 1 AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21103.inp" -scrdir="/scratch/" chk=000266949-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266949 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000104 0.000032 0.097914 0.023890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.684724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.0163041704 270 628 270 86 86 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 39 39 39 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 0 313.6504999999998 AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.655836 0.000000 18.215918 2.322941 0.000000 3.039605 15.355740 16.024555 0.000000 10.891875 7.067663 7.437935 8.604831 0.000000 11.620658 6.546988 6.638038 9.585014 1.469151 0.000000 13.080230 5.059357 5.141939 10.966890 2.470810 1.523077 0.000000 9.517988 8.377037 8.821191 7.218682 1.389856 2.530522 3.791700 0.000000 14.135090 4.852929 4.307838 12.090367 3.635824 2.553360 1.417382 4.942101 0.000000 13.514337 4.188329 4.888578 11.290883 2.997530 2.554851 1.420319 4.257728 2.446071 0.000000 8.639617 9.264015 9.594321 6.678124 2.468702 2.982465 4.452578 1.431853 5.512814 5.079312 0.000000 9.117343 9.053546 9.669730 6.522378 2.438942 3.821884 4.884311 1.430299 6.043540 5.123086 2.456194 0.000000 6.705746 11.140419 11.692440 4.346668 4.269747 5.257346 6.625187 2.880162 7.754432 7.019720 2.471918 2.472345 0.000000 7.241709 10.582543 10.985096 5.328280 3.739964 4.383469 5.844984 2.459579 6.910643 6.395895 1.401398 2.819514 1.427391 0.000000 7.803679 10.399030 11.048581 5.135723 3.718607 4.986492 6.175950 2.457052 7.335555 6.429356 2.819034 1.399058 1.430019 2.437787 0.000000 15.833094 2.405270 2.443610 13.630523 5.094967 4.362082 2.839198 6.460873 2.447751 2.447145 7.252105 7.329371 9.311720 8.627306 8.690201 0.000000 15.470724 3.708008 2.900149 13.369701 4.806566 3.850792 2.455105 6.167620 1.408803 2.825352 6.832066 7.168856 9.023349 8.232148 8.509468 1.417874 0.000000 14.903351 2.780093 3.712000 12.647771 4.341129 3.852045 2.457503 5.631224 2.827124 1.408244 6.485957 6.407521 8.397218 7.803269 7.737562 1.419158 2.454424 0.000000 5.332646 12.552457 13.145780 2.893904 5.724654 6.694620 8.075395 4.335504 9.199514 8.445654 3.823583 3.785533 1.456164 2.543203 2.488519 10.759111 10.476730 9.818145 0.000000 17.296618 1.404071 1.254559 15.064489 6.548538 5.849298 4.326510 7.914899 3.793004 3.824989 8.734300 8.718685 10.760985 10.104491 10.089465 1.487900 2.493104 2.543298 12.204518 0.000000 4.194664 13.524573 14.052329 2.424117 6.698037 7.480255 8.923847 5.323420 10.004714 9.368673 4.502922 5.012147 2.549283 3.103756 3.802463 11.671129 11.323068 10.762732 1.376730 13.135668 0.000000 2.849185 14.918612 15.497657 1.264154 8.114505 8.946302 10.379583 6.729300 11.469285 10.785676 5.974713 6.269513 3.878953 4.578571 4.956719 13.108692 12.782846 12.170455 2.484075 14.566030 1.479433 0.000000 1.859228 15.914729 16.418092 2.466635 9.148819 9.810381 11.279548 7.793670 12.318046 11.754749 6.837334 7.530524 5.067965 5.449459 6.293548 14.047702 13.658776 13.151036 3.811699 15.517088 2.519214 1.539512 0.000000 11.626653 7.177535 6.926755 9.706270 2.140128 1.111214 2.168170 2.948018 2.627414 3.464308 3.150953 4.248431 5.457065 4.493831 5.312988 4.854104 4.033951 4.624815 6.851635 6.306294 7.551235 9.015320 9.807165 0.000000 11.234808 6.902574 7.117043 9.377315 2.104045 1.109745 2.157401 2.748881 3.203994 2.904583 2.767799 4.122860 5.148950 4.108525 5.112373 4.827709 4.419959 4.208608 6.528740 6.288840 7.176431 8.648762 9.403896 1.781645 0.000000 11.522961 6.649067 7.091487 9.073308 1.020866 2.133746 2.577160 2.075037 3.652370 2.868108 3.371118 2.604844 4.823811 4.531676 3.996716 4.808511 4.642884 4.050735 6.248836 6.188598 7.338662 8.702346 9.833276 2.765053 2.948355 0.000000 13.980654 5.829617 4.970775 12.046281 3.914849 2.756210 2.178872 5.087979 1.096149 3.440251 5.492417 6.248254 7.771340 6.853256 7.465542 3.439968 2.172172 3.923258 9.184578 4.664337 9.914135 11.376026 12.158125 2.363865 3.419752 4.052982 0.000000 12.839053 4.831716 5.850405 10.576346 2.793589 2.753085 2.178821 3.833055 3.437986 1.095928 4.685783 4.561134 6.409421 5.893799 5.795498 3.441017 3.921231 2.173666 7.790247 4.713351 8.736345 10.114787 11.117869 3.822398 2.894917 2.715563 4.344239 0.000000 9.164734 9.046439 9.220207 7.468861 2.731302 2.658724 4.141469 2.197019 5.072485 4.926647 1.094131 3.454951 3.453357 2.158538 3.912940 6.946157 6.416901 6.302385 4.699488 8.426288 5.165745 6.642834 7.320187 2.673951 2.206032 3.737196 4.961858 4.685168 0.000000 9.966092 8.638232 9.342511 7.232637 2.670616 4.139307 4.916427 2.189093 6.040667 4.986089 3.452535 1.096998 3.462163 3.916507 2.166935 7.070816 7.025778 6.137052 4.655088 8.378935 5.952026 7.121377 8.455071 4.641107 4.621788 2.397247 6.347969 4.437831 4.367837 0.000000 6.708770 11.301692 11.628949 5.230080 4.617450 5.017025 6.504147 3.442979 7.497156 7.124603 2.152277 3.915185 2.187495 1.095777 3.438210 9.303554 8.842442 8.527932 2.790432 10.783488 2.827923 4.273587 4.861178 5.017175 4.583518 5.485356 7.356404 6.659148 2.459629 5.012182 0.000000 7.737496 11.004802 11.748272 4.857607 4.596056 5.946809 7.039357 3.446582 8.197472 7.188213 3.915780 2.159294 2.182181 3.433549 1.096750 9.419083 9.311162 8.431065 2.686390 10.770295 4.062270 4.954787 6.414465 6.295116 6.133280 4.695803 8.363874 6.512103 5.009661 2.484503 4.349662 0.000000 16.312758 4.049006 2.564563 14.257822 5.743297 4.739128 3.454240 7.086005 2.187647 3.919916 7.699071 8.098593 9.920841 9.095532 9.431158 2.168060 1.094760 3.438172 11.368594 2.669375 12.187089 13.650032 14.493154 4.731079 5.315989 5.576852 2.521375 5.015803 7.227889 7.954020 9.664818 10.235219 0.000000 15.344544 2.412873 4.012912 13.037202 5.042121 4.735005 3.452873 6.242821 3.920415 2.181818 7.144197 6.876519 8.891641 8.394631 8.169076 2.173481 3.440137 1.093375 10.272493 2.759270 11.248164 12.616423 13.631320 5.599160 4.996436 4.689386 5.016545 2.516864 7.040030 6.525828 9.144465 8.782401 4.331296 0.000000 5.356709 12.977473 13.660049 2.503997 6.262209 7.377705 8.685574 4.903305 9.832731 8.964145 4.655035 4.055634 2.183195 3.497414 2.657844 11.279506 11.065277 10.297098 1.100912 12.693858 2.096808 2.617134 4.128894 7.583642 7.305269 6.640500 9.865757 8.265542 5.615642 4.729019 3.872564 2.384143 11.972006 10.688599 0.000000 4.476251 13.376630 13.808079 3.369224 6.612945 7.193789 8.670334 5.299312 9.696463 9.199816 4.236282 5.284554 2.860356 2.875387 4.264780 11.453259 11.038178 10.602959 2.164058 12.928348 1.098350 2.214464 2.631097 7.198448 6.783450 7.368817 9.549800 8.626747 4.689970 6.313407 2.232572 4.752892 11.870767 11.140759 3.096428 0.000000 2.420527 15.988170 16.335823 3.176870 9.133216 9.699679 11.202715 7.810989 12.146630 11.803632 6.771917 7.666510 5.219490 5.427042 6.503183 14.014821 13.518814 13.210219 4.100421 15.497285 2.789867 2.182402 1.103563 9.573532 9.320367 9.852590 11.891013 11.254903 7.160276 8.629050 4.739260 6.724069 14.295477 13.768966 4.553714 2.637728 0.000000 2.420615 15.691601 16.253700 3.176891 9.129538 9.702333 11.145179 7.811044 12.214735 11.565961 6.774429 7.667274 5.220234 5.429152 6.504351 13.875352 13.532612 12.948164 4.101141 15.331782 2.789587 2.182328 1.103565 9.761779 9.182063 9.870440 12.098325 10.899995 7.168115 8.629046 4.744788 6.725437 14.386752 13.395526 4.554976 2.636256 1.797598 0.000000 18.650010 0.994631 2.387378 16.341849 8.043836 7.506117 6.005114 9.361003 5.687954 5.178972 10.251103 10.022809 12.129830 11.574064 11.372692 3.260287 4.445415 3.771183 13.541881 1.965170 14.518687 15.911736 16.909154 8.095804 7.865821 7.604262 6.609168 5.822381 10.019410 9.579123 12.289267 11.960558 4.593677 3.375471 13.956798 14.369697 16.980209 16.682632 0.000000 C18H16ClNO3 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 0 313.6504999999998 AuxInfo=1/0/N:9,10,14,15,19,17,18,11,12,21,23,6,13,7,16,8,22,20,1,5,4,2,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,23.1/rA:39ClOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s8;s8;;s11s13;s12s13;;s9s16;s10s16;s13;s2s3s16;s19;s4s21;s1s22;s6;s6;s5;s9;s10;s11;s12;s14;s15;s17;s18;s19;s21;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2866754 0.0442356 0.0436597 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= 15225 NPrTT= 77558 LenC2= 10826 LenP2D= 33992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.53D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1434.28208031199 -1433.68224559087 0.599834721118 -1432.10299412488 1.579251465992 -1434.46788684846 -2.364892723584 -1434.63685988478 -0.168973036318 -1434.64653703820 -0.009677153423 -1434.66378455001 -0.017247511809 -1434.66448212657 -0.000697576563 -1434.66469747387 -0.000215347296 -1434.66473430291 -0.000036829041 -1434.66476384943 -0.000029546522 -1434.66477979610 -0.000015946668 -1434.66478245684 -0.000002660736 -1434.66474019876 0.000042258072 -1434.66474587171 -0.000005672942 -1434.66474202997 0.000003841737 -1434.66474637616 -0.000004346187 -1434.66474654448 -0.000000168325 -1434.66474654684 -0.000000002357 -1434.66474654709 -0.000000000248 -1434.66474654718 -0.000000000087 -1434.66474654715 0.000000000021 -1434.66474655 22 1.428597782866e+03 -6.704699118662e+03 2.171420285079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.93D+03 3.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 5.64D+02 4.73D+00. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.01D+00 3.58D-01. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.19D-03 4.71D-03. 95 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.51D-07 6.31D-05. 13 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.18D-11 5.16D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 6.86D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.88D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.020 0.496 179.595 -16.878 5.436 122.691 959.860 -22.143 376.686 -51.933 19.799 221.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3803.100S Sat Mar 3 07:10:05 2018 -100.67907 -18.82377 -18.77855 -18.74383 -14.04374 -10.05210 -9.98450 -9.97402 -9.96883 -9.95401 -9.95379 -9.94984 -9.93904 -9.93877 -9.93793 -9.93696 -9.92514 -9.92464 -9.92402 -9.92323 -9.92201 -9.92072 -9.90924 -9.15768 -6.98398 -6.96941 -6.96934 -1.02884 -0.94822 -0.93897 -0.88758 -0.81493 -0.79103 -0.76412 -0.74672 -0.72669 -0.70806 -0.69685 -0.68924 -0.66223 -0.63696 -0.60820 -0.58996 -0.58074 -0.56397 -0.54576 -0.53385 -0.50899 -0.49900 -0.47961 -0.46079 -0.45778 -0.45421 -0.43534 -0.42163 -0.41980 -0.41952 -0.41659 -0.41309 -0.41193 -0.40688 -0.39932 -0.39300 -0.39178 -0.37315 -0.35899 -0.35677 -0.35044 -0.34817 -0.34252 -0.34041 -0.32909 -0.32805 -0.32550 -0.31031 -0.30008 -0.28947 -0.25945 -0.25746 -0.24798 -0.24559 -0.24371 -0.24278 -0.24000 -0.19811 -0.18693 -0.10874 -0.10193 -0.06960 -0.05401 -0.02653 -0.02053 -0.01366 0.02572 0.02719 0.04359 0.06543 0.06970 0.07664 0.08145 0.08801 0.09698 0.10262 0.11221 0.11419 0.12496 0.12633 0.12995 0.14052 0.14417 0.14471 0.14948 0.15341 0.15620 0.17433 0.18336 0.18635 0.18777 0.19616 0.19943 0.21105 0.22359 0.23701 0.24033 0.24210 0.24558 0.25494 0.25562 0.26114 0.26387 0.27441 0.27665 0.28086 0.29346 0.29484 0.30089 0.30545 0.31126 0.31507 0.31717 0.32181 0.32385 0.33077 0.33662 0.33946 0.34352 0.35247 0.35530 0.35837 0.36427 0.36789 0.37278 0.37375 0.38186 0.38641 0.39188 0.39518 0.40173 0.40589 0.41274 0.41797 0.42020 0.42535 0.43495 0.43673 0.45087 0.45893 0.46469 0.46861 0.47804 0.48139 0.49755 0.50242 0.50646 0.53373 0.55821 0.56625 0.57497 0.58063 0.59304 0.59810 0.60685 0.61805 0.62476 0.63511 0.63966 0.64539 0.64731 0.67444 0.69542 0.70421 0.70514 0.70998 0.71305 0.73946 0.76275 0.77611 0.78397 0.78570 0.79727 0.81606 0.81700 0.83736 0.84720 0.85857 0.86369 0.88660 0.89524 0.90606 0.91818 0.92018 0.93865 0.94607 0.94870 0.97638 0.97918 0.98797 1.02020 1.02977 1.03599 1.06204 1.06376 1.07454 1.08663 1.08893 1.13504 1.16036 1.16943 1.18184 1.21094 1.21488 1.24640 1.31067 1.32163 1.33628 1.34750 1.42486 1.43717 1.46330 1.52621 1.56505 1.65623 1.70761 5.90943 5.92178 5.93244 8.71181 22.25826 22.28831 22.44814 22.45138 22.51058 22.53114 22.54614 22.55597 22.56849 22.58975 22.60765 22.63285 22.65559 22.69861 22.72407 22.74454 22.75343 22.77841 31.51478 41.44622 41.52906 41.54458 217.59234 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 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.033919 -0.439392 -0.245202 -0.213155 -0.426516 -0.492752 0.439154 0.472358 -0.428649 -0.376862 -0.367226 -0.438585 0.507488 -0.391713 -0.379347 0.251853 -0.346692 -0.320790 -0.272536 0.115044 -0.318651 0.238982 -0.711056 0.233731 0.231652 0.310471 0.244324 0.263478 0.237723 0.224086 0.225313 0.238511 0.275673 0.278714 0.269015 0.212553 0.272317 0.272337 0.388266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N C C C C C C C C C C C C C C C C C C -0.033919 -0.051126 -0.245202 -0.213155 -0.116045 -0.027369 0.439154 0.472358 -0.184324 -0.113384 -0.129502 -0.214499 0.507488 -0.166400 -0.140836 0.251853 -0.071019 -0.042077 -0.003521 0.115044 -0.106098 0.238982 -0.166402 0.00000 3.22429740e+00 -7.87892920e-01 2.78510902e-01 5.39019666e+02 4.96227167e-01 1.79594561e+02 -1.68779590e+01 5.43568930e+00 1.22691200e+02 -4.8988 -2.5424 -2.2008 -0.0016 -0.0015 -0.0010 8.1379 18.3465 20.8659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0156 18.0759 20.6833 26.9122 46.2857 50.8245 57.5959 74.6803 104.6338 115.1077 124.0079 142.3182 176.0463 190.1157 213.4833 223.0833 262.9183 284.3161 308.9843 365.4832 379.6758 406.4298 414.1052 418.3768 450.2677 478.1931 485.7993 502.9443 515.8667 533.2864 547.2652 589.3327 598.8740 631.0661 636.0400 656.6799 689.8402 714.8014 730.4655 732.0215 753.3092 802.5887 810.0528 818.6716 825.3241 846.1084 852.5065 868.1210 871.7075 917.0487 927.0105 948.6976 960.1130 981.8828 995.5226 998.1208 1001.4354 1004.2147 1007.2006 1027.4841 1082.4575 1088.5419 1120.1040 1132.4089 1138.4898 1149.9799 1192.3416 1192.7459 1209.9772 1220.4159 1231.2537 1259.1377 1282.0885 1298.3681 1307.6720 1322.3393 1324.1405 1335.4137 1354.1495 1377.4069 1393.8933 1410.9707 1413.2547 1446.0681 1473.3851 1485.6107 1503.7985 1528.9377 1564.0154 1569.4068 1580.1281 1622.7201 1631.0416 1641.3023 1645.0075 2939.1262 2984.5454 3022.4599 3090.6901 3095.7004 3106.7281 3117.2232 3133.5297 3134.4349 3139.3008 3141.8263 3160.7933 3164.6330 3178.6763 3532.1050 3553.4491 8.4807 4.0573 7.0686 5.5757 4.4774 5.2144 7.1777 6.2140 7.2470 4.6980 6.7026 3.1675 5.0316 7.5073 3.7411 5.7242 9.4381 5.4028 3.3577 3.1559 6.5334 2.7740 3.1452 3.5051 1.2695 4.6015 4.5276 2.4448 3.0557 6.0105 2.4331 2.6505 1.6024 6.9484 6.8027 6.5715 3.7447 4.2676 6.2768 3.1979 3.7487 4.2101 1.3695 1.6769 4.4221 3.1063 1.7804 1.2924 1.8132 1.9858 4.8049 1.3713 1.3601 1.5352 2.8041 1.5404 1.5209 3.5077 1.2454 2.7156 2.9970 3.2379 1.3619 1.5582 1.0954 1.7159 1.1461 1.1523 1.3395 1.8219 1.4300 1.3888 1.5098 1.5774 1.3363 2.5720 1.7025 1.7284 2.1685 3.5414 4.4514 2.8673 1.0868 3.7599 1.8202 1.1580 2.4086 3.2150 5.6803 5.5112 7.2815 6.3666 6.3814 5.9085 8.6905 1.0600 1.1002 1.0566 1.0901 1.1068 1.0894 1.0872 1.0896 1.0872 1.0901 1.0967 1.0956 1.0956 1.0953 1.0642 1.0770 0.0002 0.0008 0.0018 0.0024 0.0057 0.0079 0.0140 0.0204 0.0467 0.0367 0.0607 0.0378 0.0919 0.1599 0.1005 0.1678 0.3844 0.2573 0.1889 0.2484 0.5549 0.2700 0.3178 0.3615 0.1516 0.6199 0.6295 0.3644 0.4791 1.0071 0.4293 0.5424 0.3386 1.6304 1.6214 1.6696 1.0499 1.2847 1.9733 1.0096 1.2534 1.5978 0.5294 0.6622 1.7747 1.3102 0.7624 0.5739 0.8118 0.9839 2.4328 0.7272 0.7387 0.8720 1.6374 0.9042 0.8987 2.0841 0.7444 1.6891 2.0690 2.2605 1.0067 1.1773 0.8365 1.3370 0.9600 0.9658 1.1554 1.5988 1.2772 1.2973 1.4622 1.5667 1.3463 2.6498 1.7587 1.8160 2.3428 3.9587 5.0957 3.3633 1.2789 4.6323 2.3282 1.5058 3.2092 4.4280 8.1866 7.9977 10.7116 9.8774 10.0023 9.3778 13.8558 5.3951 5.7741 5.6870 6.1351 6.2494 6.1948 6.2241 6.3035 6.2933 6.3294 6.3785 6.4493 6.4645 6.5206 7.8225 8.0127 2.3186 1.7807 1.7635 3.9310 3.1290 1.4889 0.0456 0.9795 0.4550 4.3621 0.6664 1.2821 0.8205 0.1091 0.2223 0.1545 3.5993 1.6224 0.6026 1.7420 7.9129 7.9810 4.4221 1.3361 201.9538 14.3015 6.3432 12.3413 22.1994 61.8420 4.4918 39.7744 52.4176 1.0150 1.0466 19.7001 68.5971 32.1797 75.4360 0.3588 20.6771 6.6912 0.3432 77.4906 2.9599 10.7644 4.6388 3.8265 37.6812 21.0681 2.5934 1.6719 1.1274 40.8775 0.5832 31.8345 7.3035 168.2006 33.6783 110.0227 226.8659 173.1614 7.8764 19.0350 1.1761 123.1709 112.5316 27.5287 21.4629 19.8860 5.9279 33.8538 53.5386 29.1668 23.2659 152.0474 3.8074 7.6087 7.2477 377.7286 2.2175 19.5066 23.5142 45.9957 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