Gaussian 09 GINC-KIMIK2068 CBGUSER 000187854 EM64L-G09RevD.01 26-Oct-2017 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 309.08269999999976 0 1 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28184.inp" -scrdir="/scratch/" chk=000187854.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 000187854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 19 21 14 15 20 36 20 6 7 9 8 10 13 22 23 11 12 14 15 16 24 20 25 26 17 27 28 29 30 18 19 17 31 32 21 33 21 34 35 1.7192 1.7179 1.3839 0.993 1.2082 1.4587 1.5071 1.4504 1.42 1.4061 1.5251 1.115 1.1129 1.5011 1.4005 1.4107 1.4101 1.3959 1.089 1.4947 1.1197 1.1257 1.3966 1.0954 1.0964 1.0989 1.096 1.3979 1.3971 1.3956 1.0888 1.0888 1.3969 1.0918 1.397 1.0915 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 7 5 5 8 5 5 5 13 13 22 6 6 11 5 5 14 6 6 16 8 8 8 20 20 25 8 8 17 7 7 7 28 28 29 1 1 9 2 2 9 10 10 17 12 12 16 14 14 21 15 15 21 3 3 4 18 18 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 36 7 9 9 8 10 10 13 22 23 22 23 23 11 12 12 14 15 15 16 24 24 20 25 26 25 26 26 17 27 27 28 29 30 29 30 30 9 18 18 9 19 19 17 31 31 16 32 32 21 33 33 21 34 34 4 11 11 19 35 35 112.6315 114.4733 114.2661 112.7324 118.3545 121.8975 119.5962 110.9234 107.1193 111.7505 109.1594 110.106 107.6515 119.3091 118.802 121.8815 118.3956 124.9105 116.6935 120.5565 120.7017 118.7411 117.3408 109.8853 108.3974 108.8269 107.7955 103.7115 121.1578 120.1008 118.7286 112.4524 111.3521 110.6384 107.0191 107.5798 107.5671 120.4995 117.5746 121.9258 119.9345 117.9057 122.1575 119.9602 119.8143 120.225 119.9147 119.7706 120.3136 119.6581 120.0178 120.3236 119.4755 120.0903 120.4336 118.5337 108.3363 133.1182 120.0718 119.953 119.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 6 6 11 11 5 5 15 15 5 5 14 14 6 6 24 24 8 8 25 25 26 26 8 8 27 27 1 1 9 9 2 2 9 9 10 10 31 31 14 14 33 33 15 15 34 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 4 11 8 10 8 10 13 22 23 13 22 23 14 15 14 15 11 12 11 12 16 24 16 24 28 29 30 28 29 30 28 29 30 20 25 26 20 25 26 17 27 17 27 1 18 1 18 2 19 2 19 17 31 17 31 3 4 3 4 3 4 16 32 16 32 21 33 21 33 21 34 21 34 12 32 12 32 19 35 19 35 18 35 18 35 0.847 -178.0623 150.7382 -24.7643 -77.1241 107.3733 -160.6244 -41.5846 76.0926 66.5102 -174.45 -56.7727 127.789 -51.9762 -99.2447 80.9901 2.1364 -176.8894 177.7453 -1.2804 176.2589 -4.0379 0.8108 -179.486 -61.8588 58.2462 177.819 -179.6636 -59.5586 60.0143 62.3653 -177.5297 -57.9568 -173.7029 61.3134 -51.3889 5.2917 -119.692 127.6056 0.7812 179.4599 -178.2183 0.4604 1.1584 -178.6971 -179.0571 1.0874 -2.3823 178.1677 177.8488 -1.6012 0.1871 179.9217 -179.5218 0.2127 -158.7363 22.5765 -33.2264 148.0864 78.6406 -100.0465 0.2094 179.8261 -178.487 1.1297 -179.8866 -0.1267 -0.027 179.7328 -178.4174 1.3049 1.0433 -179.2344 -0.7015 179.6839 179.5651 -0.0496 -0.5882 179.5527 179.6528 -0.2064 0.0941 179.9532 -179.6273 0.2319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 12081 LenP2D= 38201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.18D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00281 0.00329 0.00442 0.01207 0.01558 0.01577 0.01714 0.01837 0.01906 0.01972 0.02031 0.02090 0.02100 0.02106 0.02123 0.02126 0.02128 0.02131 0.02141 0.02147 0.02147 0.02200 0.02319 0.02585 0.03853 0.04029 0.04675 0.05346 0.05486 0.05839 0.06483 0.07331 0.09859 0.10767 0.13261 0.14022 0.15768 0.15895 0.15960 0.15979 0.15999 0.16000 0.16003 0.16014 0.16034 0.16098 0.16159 0.20577 0.21852 0.22109 0.22409 0.22578 0.23353 0.23629 0.23932 0.24164 0.24524 0.24878 0.25158 0.25505 0.27936 0.29794 0.29973 0.31039 0.31398 0.31607 0.31965 0.32341 0.32597 0.32725 0.33683 0.33767 0.34026 0.34096 0.34206 0.34605 0.34637 0.34760 0.34926 0.34958 0.34968 0.36946 0.38284 0.39019 0.40173 0.41671 0.43001 0.43930 0.44844 0.45266 0.45757 0.46045 0.46181 0.46758 0.47779 0.48840 0.50732 0.52042 0.52984 0.72246 0.98836 RFO step: Lambda=-9.84560889D-09. 1 2 0.00043215 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.44728 3.43907 2.66363 1.88269 2.36069 2.73195 2.83733 2.71722 2.71358 2.69114 2.90394 2.08814 2.10347 2.87711 2.67512 2.69564 2.69765 2.66066 2.06371 2.86844 2.08820 2.09635 2.66550 2.06609 2.08660 2.08101 2.08862 2.65884 2.66120 2.66414 2.07087 2.06908 2.66710 2.06561 2.66612 2.06638 2.06778 1.89615 2.03119 2.09165 2.01530 2.12552 2.08753 2.06904 2.01450 1.85776 1.91660 1.90493 1.88921 1.87631 2.10185 2.07241 2.10884 2.13834 2.14275 2.00121 2.12110 2.09539 2.06607 2.04639 1.95911 1.89649 1.86785 1.83724 1.84269 2.13081 2.07592 2.07535 1.96016 1.95391 1.88769 1.89444 1.87375 1.89104 2.09168 2.03580 2.15500 2.08418 2.04271 2.15607 2.09345 2.08573 2.10386 2.07803 2.09646 2.10851 2.08091 2.09041 2.11170 2.07837 2.09163 2.11301 2.11228 1.91213 2.25750 2.09428 2.09420 2.09470 0.02978 -3.06241 2.83010 -0.26048 -0.88889 2.30372 -2.95219 -0.83587 1.19015 0.74144 2.85776 -1.39941 2.13529 -1.05404 -1.57870 1.51516 -0.02194 3.13431 3.06915 -0.05778 3.12374 -0.05661 0.03151 3.13435 -1.06124 1.07524 -3.12579 3.13131 -1.01539 1.06677 1.09412 -3.05259 -0.97043 -2.76503 1.34521 -0.68611 0.36160 -1.81134 2.44052 0.04047 3.13100 -3.08640 0.00412 -0.07127 3.11201 3.11448 0.01458 -0.01458 -3.13245 3.08273 -0.03514 0.01447 3.13766 -3.08899 0.03419 -2.66749 0.52884 -0.44937 2.74696 1.50548 -1.58138 0.00538 3.12603 -3.08516 0.03549 -3.09289 0.02955 0.00824 3.13068 -3.08617 0.03575 0.03222 -3.12905 -0.03307 3.12962 3.12712 0.00663 -0.01249 3.12931 -3.13469 0.00711 -0.00679 3.13460 -3.12846 0.01293 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -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 0.00000 0.00000 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 -0.00002 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00008 -0.00014 -0.00014 -0.00015 -0.00021 -0.00021 -0.00021 -0.00027 -0.00027 -0.00028 -0.00025 -0.00024 -0.00022 -0.00027 -0.00026 -0.00024 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00014 0.00006 -0.00005 0.00004 -0.00018 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 -0.00042 -0.00038 -0.00040 -0.00037 -0.00045 -0.00042 0.00006 0.00004 0.00007 0.00005 -0.00008 -0.00007 0.00001 0.00001 0.00014 0.00005 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00005 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00011 0.00005 3.44724 3.43902 2.66366 1.88271 2.36070 2.73195 2.83735 2.71722 2.71360 2.69112 2.90393 2.08815 2.10346 2.87710 2.67510 2.69563 2.69758 2.66066 2.06371 2.86845 2.08820 2.09636 2.66550 2.06608 2.08660 2.08099 2.08861 2.65883 2.66123 2.66412 2.07086 2.06907 2.66711 2.06561 2.66609 2.06638 2.06778 1.89612 2.03120 2.09164 2.01536 2.12553 2.08751 2.06904 2.01444 1.85780 1.91656 1.90500 1.88917 1.87635 2.10182 2.07241 2.10887 2.13828 2.14275 2.00126 2.12108 2.09543 2.06605 2.04647 1.95911 1.89649 1.86779 1.83722 1.84268 2.13080 2.07592 2.07536 1.96013 1.95390 1.88771 1.89446 1.87376 1.89104 2.09168 2.03582 2.15498 2.08421 2.04271 2.15604 2.09346 2.08571 2.10387 2.07804 2.09645 2.10850 2.08090 2.09041 2.11172 2.07838 2.09161 2.11302 2.11221 1.91211 2.25759 2.09428 2.09421 2.09470 0.02978 -3.06239 2.83023 -0.26026 -0.88862 2.30407 -2.95253 -0.83614 1.18993 0.74099 2.85738 -1.39974 2.13516 -1.05430 -1.57871 1.51502 -0.02194 3.13433 3.06907 -0.05784 3.12372 -0.05661 0.03158 3.13443 -1.06138 1.07510 -3.12593 3.13111 -1.01560 1.06655 1.09385 -3.05286 -0.97071 -2.76528 1.34497 -0.68633 0.36133 -1.81161 2.44027 0.04047 3.13098 -3.08638 0.00413 -0.07126 3.11195 3.11462 0.01464 -0.01463 -3.13241 3.08255 -0.03522 0.01445 3.13764 -3.08903 0.03416 -2.66791 0.52846 -0.44977 2.74659 1.50502 -1.58180 0.00544 3.12607 -3.08509 0.03554 -3.09297 0.02947 0.00825 3.13069 -3.08603 0.03580 0.03227 -3.12909 -0.03312 3.12959 3.12708 0.00660 -0.01254 3.12931 -3.13474 0.00711 -0.00677 3.13456 -3.12835 0.01298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001958 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 19 21 14 15 20 36 20 6 7 9 8 10 13 22 23 11 12 14 15 16 24 20 25 26 17 27 28 29 30 18 19 17 31 32 21 33 21 34 35 1.8242 1.8199 1.4095 0.9963 1.2492 1.4457 1.5015 1.4379 1.436 1.4241 1.5367 1.105 1.1131 1.5225 1.4156 1.4265 1.4275 1.408 1.0921 1.5179 1.105 1.1093 1.4105 1.0933 1.1042 1.1012 1.1052 1.407 1.4082 1.4098 1.0959 1.0949 1.4114 1.0931 1.4108 1.0935 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 6 6 7 5 5 8 5 5 5 13 13 22 6 6 11 5 5 14 6 6 16 8 8 8 20 20 25 8 8 17 7 7 7 28 28 29 1 1 9 2 2 9 10 10 17 12 12 16 14 14 21 15 15 21 3 3 4 18 18 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 36 7 9 9 8 10 10 13 22 23 22 23 23 11 12 12 14 15 15 16 24 24 20 25 26 25 26 26 17 27 27 28 29 30 29 30 30 9 18 18 9 19 19 17 31 31 16 32 32 21 33 33 21 34 34 4 11 11 19 35 35 108.6411 116.3784 119.843 115.4683 121.7834 119.6069 118.547 115.4224 106.4416 109.8131 109.1447 108.2435 107.5046 120.427 118.7402 120.8274 122.5177 122.7702 114.6611 121.5299 120.0568 118.3772 117.2494 112.2488 108.6609 107.0197 105.2662 105.5786 122.0864 118.9416 118.9087 112.309 111.951 108.1566 108.5435 107.3578 108.3489 119.8445 116.6429 123.4723 119.4148 117.0385 123.5336 119.946 119.5034 120.5421 119.0623 120.1181 120.8085 119.2271 119.7719 120.9917 119.0818 119.8418 121.0666 121.0246 109.5572 129.3452 119.9934 119.9891 120.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 6 6 11 11 5 5 15 15 5 5 14 14 6 6 24 24 8 8 25 25 26 26 8 8 27 27 1 1 9 9 2 2 9 9 10 10 31 31 14 14 33 33 15 15 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 4 11 8 10 8 10 13 22 23 13 22 23 14 15 14 15 11 12 11 12 16 24 16 24 28 29 30 28 29 30 28 29 30 20 25 26 20 25 26 17 27 17 27 1 18 1 18 2 19 2 19 17 31 17 31 3 4 3 4 3 4 16 32 16 32 21 33 21 33 21 34 21 34 12 32 12 32 19 35 19 35 18 35 18 1.7065 -175.4634 162.1525 -14.9244 -50.9297 131.9933 -169.1479 -47.8918 68.1904 42.4813 163.7375 -80.1803 122.3429 -60.3918 -90.4527 86.8126 -1.2573 179.5825 175.8496 -3.3106 178.9769 -3.2438 1.8055 179.5848 -60.8045 61.6067 -179.0944 179.4111 -58.1777 61.1212 62.6882 -174.9005 -55.6016 -158.4245 77.0751 -39.3112 20.718 -103.7824 139.8313 2.319 179.3929 -176.8377 0.2362 -4.0836 178.3053 178.4465 0.8354 -0.8354 -179.4761 176.6273 -2.0134 0.8291 179.7745 -176.9864 1.9591 -152.836 30.3003 -25.7472 157.3891 86.2574 -90.6063 0.3084 179.1083 -176.7664 2.0335 -177.2097 1.6929 0.4722 179.3748 -176.8245 2.0482 1.8461 -179.2812 -1.8947 179.314 179.171 0.3796 -0.7156 179.2961 -179.6045 0.4072 -0.3892 179.5991 -179.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.08269999999976 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.431696 0.000000 4.294720 6.811768 0.000000 5.556492 6.915327 2.229805 0.000000 2.980169 3.112320 5.010518 5.192531 0.000000 4.119717 3.055401 4.841821 4.463824 1.458709 0.000000 3.703907 3.519654 6.412546 6.493456 1.507138 2.494157 0.000000 4.277109 4.039993 3.691930 3.073119 2.472161 1.419966 3.746660 0.000000 2.721648 2.712424 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-17.7889 -3860.4465 -2026.7630 -1967.1447 274.7705 142.7099 -4.2751 -237.7847 -2.2806 -359.8535 -1013.4255 -960.1104 -667.8148 -155.3182 9.3811 48.0528 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 0 309.08269999999976 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628780 0.000000 4.756196 6.510612 0.000000 5.367470 6.844069 2.315686 0.000000 3.130731 3.122435 5.252637 5.162995 0.000000 4.170312 3.219831 4.952136 4.410257 1.445686 0.000000 3.765662 3.643617 6.702652 6.466828 1.501452 2.504631 0.000000 4.376804 3.953869 3.743572 3.090222 2.517709 1.435966 3.828432 0.000000 2.820030 2.810992 4.931911 5.475290 1.437889 2.495274 2.485681 3.104603 0.000000 5.423512 3.504356 6.188848 5.312637 2.480386 1.424091 2.838239 2.458559 3.655391 0.000000 3.599349 4.580472 2.392330 2.503792 2.969794 2.567960 4.428991 1.522500 3.007065 3.860355 0.000000 5.738593 4.698441 4.214211 3.016948 3.792740 2.453735 4.940035 1.415610 4.450631 2.798133 2.555564 0.000000 3.432088 4.556304 7.332834 7.383754 2.568421 3.872191 1.536700 5.043678 2.946065 4.371344 5.289764 6.283735 0.000000 1.824224 4.099128 4.692370 5.620643 2.511480 3.630919 3.381502 3.944677 1.426470 4.907461 3.301312 5.342737 3.273828 0.000000 4.107949 1.819880 5.471828 6.226294 2.515444 3.179740 3.354900 3.717401 1.427537 4.091708 3.745920 4.854441 3.856788 2.402500 0.000000 6.562180 4.366931 6.472258 5.254606 3.781519 2.471326 4.235853 2.847516 4.862272 1.407958 4.368742 2.430853 5.766598 6.089552 5.167662 0.000000 6.706589 4.891688 5.622856 4.252585 4.301680 2.856492 5.123409 2.472824 5.188624 2.439589 3.864072 1.410521 6.604386 6.276717 5.487694 1.409804 0.000000 2.758509 4.618803 5.028943 6.429313 3.813853 4.852875 4.625466 5.019309 2.495668 6.121695 4.183525 6.352664 4.331337 1.406997 2.800907 7.256771 7.359081 0.000000 4.625911 2.761379 5.756363 6.958041 3.818517 4.515579 4.614684 4.829136 2.498427 5.476446 4.535004 5.928233 4.808419 2.803697 1.408249 6.483931 6.677191 2.444030 0.000000 4.518794 5.976796 1.409530 1.249222 4.433766 3.890147 5.845118 2.595830 4.483422 5.021225 1.517913 2.981766 6.668841 4.547467 5.173000 5.219651 4.370986 5.250487 5.793398 0.000000 4.084097 4.083244 5.548696 7.049090 4.320863 5.207281 5.131871 5.386846 2.883196 6.354825 4.721132 6.601173 5.000362 2.431216 2.430038 7.420928 7.527416 1.411368 1.410850 5.826987 0.000000 4.182743 4.474791 6.974882 6.381947 2.101085 2.644686 1.104998 3.927055 3.371511 2.674320 4.681056 4.871300 2.167081 4.185820 4.336272 3.945106 4.900563 5.517231 5.641201 5.960446 6.132716 0.000000 4.741161 3.116683 7.369286 7.147486 2.150894 2.849918 1.113110 4.259892 2.924629 2.794174 5.051654 5.220197 2.161351 4.037467 3.332063 4.141173 5.193797 5.126890 4.593267 6.512729 5.355377 1.788841 0.000000 5.712820 3.547820 7.123446 6.333474 2.704034 2.185984 2.463701 3.454011 3.899551 1.092068 4.748492 3.889609 3.954286 5.176501 4.281794 2.153256 3.417684 6.387145 5.676456 5.999346 6.593620 2.260182 2.129055 0.000000 3.714810 4.152049 2.388153 3.296808 3.186559 3.021844 4.681097 2.193877 2.727573 4.339267 1.105025 3.197720 5.426664 2.948872 3.142088 4.925001 4.466632 3.526518 3.676007 2.122982 3.845454 5.161273 5.184707 5.150282 0.000000 2.580533 4.912474 2.816151 2.978408 2.666721 2.721830 3.999411 2.151621 2.742286 4.083798 1.109342 3.363028 4.626003 2.715799 3.824226 4.824573 4.546645 3.751262 4.621384 2.102723 4.587360 4.224144 4.811211 4.820066 1.763561 0.000000 6.208571 5.514654 3.747135 2.409061 4.678958 3.442954 5.920356 2.167317 5.167835 3.890961 2.747369 1.093327 7.190745 5.887104 5.542222 3.416783 2.162393 6.777733 6.459825 2.600396 7.027081 5.863955 6.257597 4.982564 3.351778 3.668651 0.000000 3.479783 4.250639 7.364019 7.735595 2.879776 4.276137 2.206553 5.366574 2.709892 4.905623 5.456061 6.666125 1.104180 2.896302 3.356372 6.311465 7.082997 3.669306 4.065456 6.876433 4.191429 3.104846 2.545581 4.535067 5.368618 4.847861 7.532280 0.000000 2.753208 5.348921 7.038693 7.088475 2.878898 4.169736 2.199842 5.147570 3.242067 4.843855 5.174181 6.430365 1.101221 3.175177 4.399038 6.190004 6.889678 4.269973 5.270751 6.416848 5.209636 2.519535 3.096317 4.587701 5.409855 4.330656 7.248684 1.790335 0.000000 4.440481 5.186781 8.403076 8.326825 3.488383 4.650463 2.154422 5.922771 3.980631 4.872185 6.308034 7.072289 1.105248 4.359897 4.745017 6.229738 7.221813 5.343210 5.682965 7.680503 5.937160 2.483346 2.436618 4.239081 6.485002 5.660664 8.032512 1.780159 1.789012 0.000000 7.513731 4.970877 7.548456 6.238080 4.648323 3.456483 4.837843 3.943249 5.769540 2.168628 5.464212 3.430789 6.357128 7.042832 5.996175 1.095855 2.181430 8.214576 7.317772 6.283459 8.329369 4.450162 4.579896 2.466899 6.005991 5.893267 4.329698 6.945730 6.855671 6.660844 0.000000 7.735315 5.782825 6.207222 4.668972 5.396586 3.951333 6.186430 3.458526 6.257071 3.437187 4.731258 2.176762 7.678313 7.329355 6.486083 2.183472 1.094907 8.374519 7.623385 4.985926 8.498449 5.909614 6.211303 4.325525 5.323417 5.479418 2.488708 8.169417 7.959589 8.261516 2.527476 0.000000 2.850753 5.711759 5.255731 6.811671 4.679259 5.737349 5.429536 5.809489 3.473086 7.047582 4.794839 7.141867 4.941351 2.168359 3.893811 8.177444 8.222958 1.093071 3.441021 5.656101 2.185293 6.249844 6.030206 7.325739 4.197678 4.239587 7.481414 4.302308 4.680700 5.918861 9.156844 9.227507 0.000000 5.719354 2.860203 6.463983 7.693854 4.685422 5.226473 5.407744 5.522327 3.476445 6.028615 5.343766 6.467908 5.665167 3.896994 2.170573 6.927618 7.117496 3.441957 1.093481 6.544825 2.185957 6.439742 5.200317 6.193519 4.431819 5.571156 6.973465 4.885903 6.232580 6.448089 7.684736 7.991077 4.357021 0.000000 4.933084 4.935902 6.124983 7.838417 5.415084 6.275436 6.193571 6.378698 3.977397 7.415130 5.623358 7.542991 5.965499 3.425005 3.424678 8.445641 8.500459 2.175574 2.175413 6.594940 1.094222 7.207022 6.379781 7.652891 4.678102 5.521846 7.891047 5.083326 6.150788 6.856959 9.349489 9.437856 2.521167 2.522578 0.000000 5.521736 7.466207 0.996277 2.375397 6.161411 5.788297 7.590654 4.512378 5.908712 6.963186 3.260248 4.782255 8.220952 5.625944 6.466541 7.125517 6.161172 5.930875 6.727534 1.969028 6.474132 7.787568 8.285393 7.933095 3.368800 3.641373 4.139869 8.293900 7.865496 9.280601 8.176350 6.621586 6.059039 7.409223 6.987882 0.000000 0.2966021 0.2464520 0.1921845 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= 248 249 250 250 250 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 13530 NPrTT= 67645 LenC2= 12043 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.31092462332 -1742.34583308598 -0.034908462665 -1742.61336072906 -0.267527643080 -1741.47696542804 1.136395301023 -1742.61117712641 -1.134211698372 -1742.74155648280 -0.130379356385 -1742.74271937206 -0.001162889261 -1742.74294103020 -0.000221658143 -1742.74299869218 -0.000057661977 -1742.74300377379 -0.000005081614 -1742.74316621644 -0.000162442647 -1742.74316847247 -0.000002256031 -1742.74316740107 0.000001071397 -1742.74316874493 -0.000001343858 -1742.74316876852 -0.000000023586 -1742.74316876982 -0.000000001306 -1742.74316876992 -0.000000000093 -1742.74316876991 0.000000000007 -1742.74316877002 -0.000000000113 -1742.74316877 19 1.737185817247e+03 -8.116864188654e+03 2.630510721807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. 1.23601068e+00 -2.91320808e-02 -4.22439732e-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 17 17 8 8 7 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 -0.002236965 0.005465330 0.045820687 -0.017440316 -0.027359434 -0.033924840 0.026389171 0.016177975 0.003483838 -0.069778853 -0.004473787 0.004744412 -0.003601350 -0.013005431 -0.017559591 0.003025180 0.001448309 0.010003044 -0.005132364 -0.000247340 0.005929534 0.000636247 -0.000471806 -0.000119819 -0.006902329 0.000082379 0.014952180 -0.001096884 -0.007666389 0.004289751 0.016182683 -0.009084998 0.001933851 -0.010166170 0.010600616 -0.001975440 0.002469455 -0.002032736 0.005451847 0.007746332 0.001280610 -0.029685175 0.015385305 0.018016414 0.016720711 -0.003422717 -0.008429970 -0.003890620 -0.008922853 0.001035393 -0.004179212 0.007731749 0.007061512 0.003770328 0.002901196 0.002437049 -0.009164132 0.048679650 0.007501844 -0.001475597 0.006274019 0.005385618 -0.003915105 0.004112187 0.004245084 -0.003262348 -0.000206236 0.000272991 0.000263689 0.001842650 -0.001631894 0.000532154 -0.008573342 0.000884602 0.006337960 -0.002565156 0.004972350 -0.007433397 0.002047502 -0.002430222 0.000537588 0.004153338 0.001174804 -0.002951392 -0.002092331 0.000420534 0.001130689 0.001230086 -0.006653928 -0.000917104 -0.001654691 -0.003791531 -0.002572609 -0.004392772 0.000366927 -0.001348818 0.000186220 0.000661368 0.001494759 -0.000442250 -0.000954604 -0.001768763 0.001864437 0.001555790 -0.001159461 -0.004229826 -0.002813427 -0.000093597 0.069778853 0.012540054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1742.76806000036 -1742.76807545521 -0.000015454857 -1742.76807500563 0.000000449587 -1742.76807560524 -0.000000599616 -1742.76807561858 -0.000000013335 -1742.76807562995 -0.000000011369 -1742.76807563037 -0.000000000421 -1742.76807563045 -0.000000000084 -1742.76807563045 0.000000000006 -1742.76807563 9 1.736077190991e+03 -8.055348214217e+03 2.600305551680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719360 -100.717104 -18.808385 -18.766177 -14.028714 -10.038439 -9.987814 -9.987394 -9.981074 -9.944046 -9.939819 -9.938459 -9.938188 -9.936363 -9.915874 -9.914510 -9.897945 -9.895827 -9.894200 -9.892400 -9.890988 -9.198348 -9.196067 -7.024137 -7.021983 -7.010708 -7.009676 -7.008176 -7.007485 -1.014834 -0.934379 -0.883124 -0.825053 -0.804034 -0.768977 -0.764655 -0.717587 -0.703730 -0.689727 -0.682540 -0.654960 -0.642067 -0.589933 -0.564558 -0.563089 -0.560256 -0.530075 -0.518276 -0.483454 -0.467034 -0.458082 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16.514870 16.576641 16.577600 16.514062 16.506508 16.509956 34.883362 34.911769 57.405987 57.408165 57.400268 57.406337 57.407782 57.408221 57.409532 57.404673 57.397283 57.381717 57.395891 57.400973 57.395490 57.396019 57.385538 57.383318 80.068843 105.855483 105.841637 561.981819 562.038724 1.736077190991D+03 PT10815.100S 2017-10-26T12:16:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.031328 0.019016 -0.423149 -0.215125 -0.216631 0.191208 -0.352353 0.298756 0.585507 -0.308872 -0.582112 -0.381751 -0.708060 -0.313690 -0.297643 -0.280649 -0.271250 -0.253709 -0.271288 0.156191 -0.213607 0.233507 0.204798 0.259721 0.271791 0.277774 0.277609 0.230646 0.235073 0.219895 0.229081 0.230687 0.262936 0.257460 0.241878 0.375026 0.00000 -10.03844 -9.98781 -9.98739 -9.98107 -9.94405 -9.93982 -9.93846 -9.93819 -9.93636 -9.91587 -9.91451 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22400 0.97497 1.00956 1.09070 0.93170 1.80233 1.80302 1.78196 0.22735 0.22731 0.22896 0.91749 0.92608 0.65851 0.95083 0.96377 0.56738 0.74384 1.22400 0.97504 1.00936 1.09225 0.92961 1.79819 1.79627 1.79281 0.22761 0.22787 0.22806 0.86555 0.83985 0.79712 0.86541 0.84317 0.76443 1.13239 0.85934 0.95562 0.89301 1.20197 0.99892 1.23719 0.43388 0.22282 0.48645 1.13254 0.85915 0.97756 0.85565 1.04808 1.29756 1.02944 0.23017 0.45166 0.34450 1.15915 0.83104 0.80362 0.79880 0.91526 0.94634 1.21052 0.06514 0.10065 0.40276 1.17440 0.81391 0.75775 0.38608 0.80701 0.93786 0.81538 -0.02328 -0.06537 0.15867 1.17434 0.81420 0.73252 0.63504 0.91380 0.77011 0.93766 0.11620 0.10781 0.16211 1.17435 0.81391 0.74925 0.41348 0.90302 0.87546 0.81384 -0.11493 -0.11536 0.16341 1.17434 0.81390 0.75361 0.33777 0.83731 0.84473 0.89061 0.02851 0.05967 -0.30969 1.17432 0.81405 0.74916 0.53552 0.91612 0.92277 0.79493 0.01338 0.18231 0.23542 1.17416 0.81403 0.72131 0.70345 0.91148 0.87919 0.92929 0.14770 0.09529 0.18403 1.17438 0.81398 0.75216 0.57197 0.90116 0.93761 0.77672 0.07065 0.15803 0.19832 1.17421 0.81430 0.72180 0.71011 0.87113 0.92579 0.92253 0.14689 0.21023 0.21392 1.17452 0.81374 0.74502 0.72092 0.90053 0.87989 0.74599 0.14789 0.14965 -0.02141 1.17451 0.81376 0.74396 0.73139 0.84394 0.83342 0.85023 0.13653 0.14360 -0.02350 1.17440 0.81410 0.75279 0.54563 0.90497 0.92523 0.77816 0.05647 0.08165 0.22967 1.17438 0.81415 0.75200 0.53378 0.92101 0.90357 0.79069 0.16202 -0.00654 0.22810 1.17437 0.81407 0.75289 0.53081 0.85238 0.83850 0.93099 0.13946 0.16374 0.06255 1.17437 0.81405 0.75303 0.53627 0.83823 0.82724 0.95383 0.09751 0.11581 0.14839 1.17471 0.81382 0.80766 0.26558 0.83478 0.83119 0.74300 0.09880 0.11250 0.17038 1.17441 0.81415 0.75608 0.54220 0.85826 0.83896 0.90869 0.17515 0.17915 -0.03120 0.51504 0.24379 0.51390 0.27771 0.51992 0.23307 0.50514 0.22906 0.49903 0.23095 0.51547 0.24101 0.51061 0.26324 0.50875 0.25402 0.50931 0.26891 0.51667 0.26008 0.51611 0.25693 0.51066 0.22472 0.51023 0.22878 0.51331 0.24418 0.47379 0.14948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.029746 -0.020450 -0.421590 -0.226295 -0.233276 0.237602 -0.363784 0.323575 0.569220 -0.337973 -0.559935 -0.354957 -0.710929 -0.256740 -0.247830 -0.263075 -0.273171 -0.259757 -0.258738 0.147577 -0.215854 0.241167 0.208396 0.247011 0.265806 0.270017 0.243517 0.226144 0.237236 0.221779 0.223255 0.226959 0.264614 0.260989 0.242512 0.376725 0.00000 1.49679923e+00 1.09208687e-01 -4.96733535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8045 0.2776 -1.2626 4.0181 -132.3957 -120.3439 -139.5129 5.0859 2.2029 -0.9643 -1.6449 10.4070 -8.7621 5.0859 2.2029 -0.9643 -12.8627 55.0185 33.2026 -27.6228 24.7090 -33.1934 0.8836 21.9899 26.4723 -11.3688 -3883.0654 -2169.3396 -1859.7514 251.7760 92.2014 -53.8691 -172.5456 -46.1998 -308.6033 -1009.5359 -990.2089 -706.6067 -133.9637 -1.7577 52.8854 0 -1742.7680756 7.783E-9 9.333E-6 -1.2229229,7.7373231,-6.5144003,3.7812254,1.6377835,-0.7169415 C01 [X(C16H15Cl2N1O2)] 1.4967992 0.1092087 -0.4967335 @ -0.000001824 -0.000005587 -0.000003142 0.000015012 0.000007805 0.000002172 0.000006200 0.000006043 0.000001610 -0.000012614 0.000009102 0.000006516 0.000014085 -0.000006286 0.000006972 -0.000013734 0.000003258 -0.000016933 -0.000010450 -0.000018020 0.000005432 -0.000001966 0.000001767 -0.000002972 0.000004786 0.000025231 -0.000037112 0.000015400 0.000003289 0.000004148 0.000003801 -0.000007296 -0.000002130 0.000002182 0.000001233 -0.000001590 -0.000000039 0.000002651 0.000000697 -0.000008013 -0.000000399 0.000016988 -0.000024453 -0.000022059 0.000029312 -0.000006927 0.000007969 -0.000005860 0.000006092 -0.000003136 -0.000007433 -0.000001833 -0.000005905 0.000011097 0.000019541 0.000021737 0.000010822 0.000006005 -0.000019650 -0.000011168 -0.000003476 -0.000005031 -0.000007097 -0.000003696 -0.000002161 -0.000003623 0.000003688 0.000007421 -0.000001081 -0.000002456 -0.000000149 -0.000005944 0.000000893 0.000001194 0.000001773 0.000000781 -0.000003085 0.000002977 0.000001032 0.000000034 -0.000003028 -0.000002326 -0.000001565 -0.000001455 -0.000006169 -0.000002523 -0.000003386 -0.000002387 -0.000000870 0.000001605 0.000002924 0.000001611 -0.000008095 0.000002945 0.000002114 -0.000009365 -0.000002039 -0.000002503 0.000009109 0.000003866 -0.000000651 0.000004609 0.000002393 0.000000574 0.000008595 -0.000007225 0.000003842 0.000006981 309.08269999999976 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000187854 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08269999999976 0 1 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29254.inp" -scrdir="/scratch/" chk=000187854-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 000187854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 0 0 2 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 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| 0.000193 0.000050 0.107591 0.028613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.437536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.1974560002 256 588 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628779 0.000000 4.756196 6.510611 0.000000 5.367469 6.844069 2.315686 0.000000 3.130731 3.122435 5.252636 5.162995 0.000000 4.170312 3.219831 4.952135 4.410257 1.445686 0.000000 3.765662 3.643617 6.702652 6.466828 1.501452 2.504632 0.000000 4.376804 3.953869 3.743572 3.090222 2.517710 1.435966 3.828433 0.000000 2.820030 2.810991 4.931911 5.475290 1.437890 2.495274 2.485681 3.104603 0.000000 5.423511 3.504356 6.188847 5.312637 2.480386 1.424092 2.838239 2.458559 3.655391 0.000000 3.599349 4.580472 2.392330 2.503792 2.969794 2.567960 4.428991 1.522499 3.007065 3.860355 0.000000 5.738592 4.698441 4.214210 3.016948 3.792740 2.453735 4.940035 1.415609 4.450630 2.798133 2.555564 0.000000 3.432088 4.556304 7.332834 7.383753 2.568420 3.872191 1.536700 5.043678 2.946065 4.371344 5.289764 6.283734 0.000000 1.824224 4.099127 4.692370 5.620643 2.511480 3.630918 3.381501 3.944677 1.426470 4.907460 3.301311 5.342736 3.273827 0.000000 4.107948 1.819880 5.471827 6.226293 2.515444 3.179739 3.354900 3.717401 1.427536 4.091708 3.745920 4.854440 3.856788 2.402499 0.000000 6.562180 4.366930 6.472258 5.254606 3.781519 2.471325 4.235854 2.847516 4.862271 1.407958 4.368742 2.430853 5.766598 6.089551 5.167661 0.000000 6.706589 4.891688 5.622855 4.252585 4.301680 2.856492 5.123410 2.472824 5.188624 2.439590 3.864072 1.410521 6.604386 6.276716 5.487693 1.409804 0.000000 2.758510 4.618803 5.028943 6.429313 3.813854 4.852875 4.625466 5.019309 2.495668 6.121695 4.183525 6.352664 4.331337 1.406998 2.800907 7.256771 7.359082 0.000000 4.625910 2.761378 5.756362 6.958040 3.818517 4.515578 4.614684 4.829135 2.498426 5.476445 4.535003 5.928232 4.808418 2.803697 1.408248 6.483930 6.677190 2.444030 0.000000 4.518793 5.976796 1.409529 1.249222 4.433766 3.890146 5.845118 2.595829 4.483423 5.021225 1.517912 2.981766 6.668840 4.547467 5.172999 5.219651 4.370986 5.250487 5.793397 0.000000 4.084097 4.083244 5.548696 7.049090 4.320863 5.207281 5.131871 5.386846 2.883196 6.354825 4.721132 6.601173 5.000362 2.431216 2.430038 7.420928 7.527416 1.411367 1.410850 5.826987 0.000000 4.182743 4.474791 6.974881 6.381947 2.101084 2.644686 1.104998 3.927055 3.371511 2.674320 4.681055 4.871299 2.167081 4.185819 4.336272 3.945105 4.900562 5.517231 5.641200 5.960446 6.132716 0.000000 4.741161 3.116683 7.369286 7.147486 2.150894 2.849919 1.113110 4.259892 2.924629 2.794173 5.051654 5.220197 2.161351 4.037466 3.332063 4.141173 5.193797 5.126890 4.593267 6.512729 5.355377 1.788841 0.000000 5.712820 3.547821 7.123446 6.333474 2.704034 2.185984 2.463702 3.454011 3.899551 1.092068 4.748492 3.889609 3.954286 5.176501 4.281794 2.153255 3.417684 6.387145 5.676456 5.999345 6.593620 2.260182 2.129055 0.000000 3.714810 4.152049 2.388152 3.296808 3.186560 3.021844 4.681097 2.193877 2.727574 4.339267 1.105026 3.197719 5.426664 2.948872 3.142088 4.925000 4.466632 3.526518 3.676007 2.122982 3.845454 5.161273 5.184708 5.150282 0.000000 2.580533 4.912474 2.816150 2.978407 2.666721 2.721830 3.999411 2.151620 2.742286 4.083798 1.109341 3.363027 4.626003 2.715799 3.824225 4.824573 4.546644 3.751262 4.621384 2.102722 4.587360 4.224144 4.811211 4.820066 1.763562 0.000000 6.208571 5.514653 3.747133 2.409061 4.678958 3.442954 5.920356 2.167316 5.167834 3.890961 2.747369 1.093328 7.190745 5.887103 5.542221 3.416783 2.162393 6.777733 6.459824 2.600395 7.027080 5.863955 6.257597 4.982564 3.351777 3.668650 0.000000 3.479784 4.250639 7.364019 7.735595 2.879776 4.276137 2.206553 5.366574 2.709892 4.905622 5.456061 6.666124 1.104181 2.896302 3.356372 6.311465 7.082997 3.669306 4.065455 6.876432 4.191428 3.104846 2.545581 4.535067 5.368619 4.847861 7.532280 0.000000 2.753208 5.348921 7.038693 7.088475 2.878898 4.169736 2.199842 5.147570 3.242067 4.843854 5.174181 6.430365 1.101220 3.175176 4.399038 6.190004 6.889677 4.269973 5.270750 6.416848 5.209635 2.519535 3.096317 4.587701 5.409855 4.330656 7.248683 1.790336 0.000000 4.440481 5.186781 8.403076 8.326825 3.488383 4.650463 2.154422 5.922771 3.980631 4.872185 6.308034 7.072289 1.105248 4.359897 4.745017 6.229738 7.221813 5.343211 5.682965 7.680503 5.937160 2.483347 2.436618 4.239081 6.485003 5.660664 8.032512 1.780159 1.789013 0.000000 7.513730 4.970877 7.548455 6.238080 4.648322 3.456483 4.837844 3.943249 5.769539 2.168628 5.464212 3.430789 6.357127 7.042831 5.996174 1.095855 2.181430 8.214576 7.317771 6.283459 8.329369 4.450162 4.579896 2.466899 6.005991 5.893266 4.329698 6.945730 6.855671 6.660844 0.000000 7.735314 5.782825 6.207221 4.668972 5.396586 3.951333 6.186431 3.458526 6.257071 3.437187 4.731258 2.176762 7.678314 7.329355 6.486083 2.183472 1.094908 8.374520 7.623385 4.985926 8.498450 5.909614 6.211304 4.325526 5.323417 5.479418 2.488708 8.169417 7.959589 8.261517 2.527476 0.000000 2.850752 5.711759 5.255731 6.811671 4.679259 5.737349 5.429536 5.809490 3.473086 7.047581 4.794839 7.141867 4.941350 2.168359 3.893811 8.177443 8.222958 1.093071 3.441021 5.656101 2.185293 6.249843 6.030206 7.325739 4.197678 4.239588 7.481413 4.302307 4.680699 5.918861 9.156844 9.227507 0.000000 5.719354 2.860203 6.463983 7.693854 4.685423 5.226473 5.407744 5.522327 3.476445 6.028615 5.343766 6.467908 5.665168 3.896994 2.170573 6.927618 7.117496 3.441957 1.093482 6.544825 2.185958 6.439742 5.200318 6.193519 4.431819 5.571156 6.973464 4.885903 6.232580 6.448090 7.684736 7.991078 4.357022 0.000000 4.933085 4.935902 6.124984 7.838417 5.415085 6.275437 6.193572 6.378698 3.977397 7.415130 5.623359 7.542991 5.965499 3.425006 3.424678 8.445641 8.500459 2.175574 2.175414 6.594941 1.094223 7.207022 6.379782 7.652891 4.678103 5.521847 7.891047 5.083326 6.150788 6.856959 9.349489 9.437856 2.521168 2.522578 0.000000 5.521736 7.466206 0.996278 2.375396 6.161411 5.788297 7.590654 4.512377 5.908712 6.963187 3.260248 4.782254 8.220952 5.625944 6.466540 7.125516 6.161172 5.930876 6.727534 1.969028 6.474132 7.787567 8.285393 7.933095 3.368800 3.641373 4.139868 8.293900 7.865496 9.280601 8.176350 6.621586 6.059039 7.409223 6.987883 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:13,7,17,16,21,12,18,19,10,11,8,14,15,6,20,9,1,2,5,3,4/E:(7,8)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:36ClClOO1NC3CC3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s8;s7;s1s9;s2s9;s10;s12s16;s14;s15;s3s4s11;s18s19;s7;s7;s10;s11;s11;s12;s13;s13;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966021 0.2464520 0.1921846 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= 13530 NPrTT= 67645 LenC2= 12043 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.35664967301 -1742.32959197646 0.027057696549 -1742.60167455426 -0.272082577797 -1742.46943451029 0.132240043970 -1742.75072351046 -0.281289000166 -1742.76407521638 -0.013351705924 -1742.76726016461 -0.003184948225 -1742.76767104031 -0.000410875707 -1742.76767993822 -0.000008897903 -1742.76768302453 -0.000003086312 -1742.76796107635 -0.000278051819 -1742.76796397582 -0.000002899473 -1742.76796346057 0.000000515251 -1742.76796411260 -0.000000652029 -1742.76796412037 -0.000000007775 -1742.76796412123 -0.000000000853 -1742.76796412139 -0.000000000160 -1742.76796412136 0.000000000028 -1742.76796412 18 1.736077648498e+03 -8.055348747387e+03 2.600305678768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 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= 820000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.15D+02 8.90D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D+02 3.87D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.99D-01 7.77D-02. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.96D-04 1.62D-03. 91 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 7.12D-08 1.94D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.88D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.25D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.300 33.738 217.010 -6.686 -4.142 166.390 398.447 85.405 419.076 -20.554 4.650 320.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5349.100S 2017-10-26T12:39:18.000+02:00 -100.71935 -100.71709 -18.80839 -18.76619 -14.02871 -10.03845 -9.98781 -9.98739 -9.98107 -9.94404 -9.93982 -9.93846 -9.93819 -9.93636 -9.91588 -9.91451 -9.89794 -9.89582 -9.89420 -9.89239 -9.89099 -9.19834 -9.19606 -7.02413 -7.02197 -7.01070 -7.00966 -7.00817 -7.00747 -1.01484 -0.93438 -0.88312 -0.82505 -0.80403 -0.76897 -0.76465 -0.71759 -0.70373 -0.68973 -0.68254 -0.65496 -0.64207 -0.58993 -0.56456 -0.56309 -0.56026 -0.53007 -0.51828 -0.48345 -0.46703 -0.45808 -0.44972 -0.43317 -0.42911 -0.42104 -0.41784 -0.40898 -0.40421 -0.40259 -0.38978 -0.37996 -0.37012 -0.36655 -0.36071 -0.35298 -0.34884 -0.34281 -0.33573 -0.33253 -0.32387 -0.31984 -0.31053 -0.30608 -0.29685 -0.28916 -0.28256 -0.27918 -0.27362 -0.25076 -0.24191 -0.23617 -0.22940 -0.21324 -0.17622 -0.07276 -0.06817 -0.05160 -0.05116 -0.02752 -0.02028 -0.00370 0.04070 0.05999 0.08184 0.09419 0.09686 0.10176 0.11005 0.11290 0.11984 0.12602 0.12965 0.13705 0.14282 0.14819 0.15154 0.15730 0.16130 0.16452 0.17406 0.17991 0.18659 0.19455 0.20376 0.21435 0.21813 0.22703 0.23026 0.23389 0.24075 0.24812 0.25077 0.25444 0.26587 0.27110 0.27910 0.29431 0.30215 0.30654 0.31226 0.31882 0.32590 0.33645 0.33956 0.34541 0.35157 0.35290 0.35804 0.36666 0.37083 0.37749 0.38145 0.38277 0.38844 0.40044 0.40264 0.40930 0.41758 0.42475 0.43362 0.43605 0.44034 0.45350 0.45489 0.46779 0.47301 0.48408 0.49934 0.50946 0.51446 0.52067 0.53074 0.54205 0.54919 0.56091 0.56794 0.58506 0.58711 0.59887 0.61275 0.62296 0.62667 0.63624 0.64195 0.65206 0.66430 0.69141 0.70634 0.71483 0.73285 0.73842 0.74838 0.76298 0.77005 0.78398 0.79132 0.81549 0.82029 0.83649 0.86732 0.87961 0.88469 0.89918 0.92471 0.93828 0.94373 0.94955 0.95567 0.98141 0.99307 0.99482 1.00769 1.02582 1.04140 1.05061 1.06227 1.07733 1.10220 1.11646 1.13183 1.13996 1.15728 1.17403 1.19783 1.19820 1.24579 1.27217 1.29614 1.31763 1.36286 1.38063 1.43503 1.43973 1.50852 1.56621 1.59930 1.72226 5.88413 5.89603 5.90720 5.91626 5.93018 5.95511 8.84343 8.88833 22.27020 22.34550 22.45206 22.52620 22.54936 22.55052 22.57484 22.59884 22.63287 22.64114 22.64870 22.67555 22.69616 22.73074 22.75405 22.79847 31.59633 41.45057 41.54098 217.74999 217.80262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.029749 -0.020583 -0.421558 -0.226221 -0.233244 0.237628 -0.363768 0.323531 0.569389 -0.337972 -0.559941 -0.354797 -0.711041 -0.256710 -0.247640 -0.263075 -0.273203 -0.259859 -0.258874 0.147442 -0.215871 0.241130 0.208387 0.246974 0.265750 0.269974 0.243574 0.226176 0.237247 0.221803 0.223243 0.226963 0.264639 0.260992 0.242531 0.376735 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 Cl Cl O O N C C C C C C C C C C C C C C C C -0.029749 -0.020583 -0.044823 -0.226221 -0.233244 0.237628 0.085749 0.323531 0.569389 -0.090999 -0.024217 -0.111223 -0.025814 -0.256710 -0.247640 -0.039832 -0.046241 0.004780 0.002118 0.147442 0.026660 0.00000 1.48174567e+00 7.31599202e-02 -5.46310012e-01 2.23300382e+02 3.37379604e+01 2.17010398e+02 -6.68619460e+00 -4.14183342e+00 1.66389949e+02 -14.8202 -11.8059 -5.8783 -0.0017 -0.0010 -0.0008 19.2116 29.5750 52.2007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0466 29.5347 52.1575 55.5771 58.2918 78.1056 97.0630 132.4002 141.1711 159.8745 166.7429 192.4852 198.0107 216.9875 256.2885 271.8697 288.1488 322.7073 328.7229 354.2130 369.0604 384.0081 443.3234 449.5886 467.4777 506.6131 522.3068 526.6897 542.7260 562.6961 579.0299 618.7333 633.3921 659.7555 710.5789 720.4984 727.9901 739.6728 758.7638 779.2604 804.2656 818.9298 850.4701 873.1207 894.1942 896.2376 924.5191 938.0933 956.6375 968.8037 976.8274 1037.1350 1047.1346 1062.8912 1067.7793 1079.5380 1103.6866 1119.5159 1136.4847 1151.5269 1182.9090 1188.1136 1193.5111 1207.7404 1215.1979 1250.7927 1267.3378 1301.2240 1312.8326 1329.8234 1341.0922 1367.2318 1383.5825 1399.4720 1414.8571 1427.5856 1433.8543 1447.6166 1474.4922 1479.8849 1490.9293 1497.1416 1550.2448 1580.2214 1583.9609 1612.5575 1671.6566 2925.5335 2977.3420 2996.3935 3035.3725 3040.3150 3082.9021 3116.3002 3129.1942 3150.4445 3153.1701 3171.1020 3171.3082 3178.5537 3183.3452 3507.4263 6.9516 10.1820 8.0916 5.8329 3.4520 4.3068 8.0420 4.3360 2.8538 5.8810 3.5432 4.7863 5.0098 5.1980 3.6554 3.2990 1.6857 4.1467 4.8958 6.3590 4.1368 7.5200 3.1137 5.9332 4.2656 3.6465 4.5168 2.7452 4.3000 4.2249 3.8962 6.0235 3.1928 1.6735 4.3499 3.3959 7.5674 2.5918 1.6885 1.5300 3.1404 1.3425 1.3983 4.3978 3.7370 1.3628 1.8266 2.4551 1.8344 1.3329 1.3242 4.1356 2.5672 2.1913 3.8068 2.5109 2.1237 2.3847 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