Gaussian 09 GINC-KIMIK2080 CBGUSER 000292735 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 337.0927999999998 0 1 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25207.inp" -scrdir="/scratch/" chk=000292735.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 000292735 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 16 14 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 34.9688527 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 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 0 2 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 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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 22 23 23 23 19 21 7 11 11 15 23 10 12 26 8 9 24 10 25 13 14 11 15 16 17 27 18 28 20 21 29 19 30 19 31 22 32 22 33 34 35 36 1.7256 1.7263 1.4883 1.3866 1.1979 1.381 1.4485 1.3828 1.4144 1.0315 1.5077 1.5062 1.1146 1.3518 1.0776 1.4015 1.4041 1.5263 1.4416 1.3952 1.3974 1.0943 1.3963 1.0897 1.3877 1.4042 1.0931 1.3962 1.0903 1.3977 1.0899 1.4067 1.0876 1.3866 1.0896 1.0939 1.099 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 10 10 12 3 3 3 8 8 9 7 7 10 7 7 13 6 6 8 3 3 4 6 6 15 9 9 17 9 9 18 5 5 12 12 12 21 13 13 19 14 14 19 1 1 17 15 15 22 2 2 16 20 20 21 5 5 5 34 34 35 3 5 6 6 6 7 7 7 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 11 23 12 26 26 8 9 24 9 24 24 10 25 25 13 14 14 8 11 11 4 10 10 15 16 16 17 27 27 18 28 28 12 20 20 21 29 29 19 30 30 19 31 31 17 18 18 22 32 32 16 22 22 21 33 33 34 35 36 35 36 36 109.6776 117.7916 126.4309 116.9029 116.6661 104.2718 108.7362 103.341 114.1151 113.3477 112.0261 110.3641 120.9168 128.7132 120.9212 118.8528 120.2217 134.4227 117.47 108.1061 121.1032 107.57 131.3247 116.9339 124.9734 118.0924 120.1674 119.6963 120.1355 120.1061 120.3551 119.5387 112.4688 125.9613 121.5696 119.1975 121.322 119.4798 118.7047 120.5804 120.7149 118.7233 120.6818 120.5949 119.0269 118.8968 122.0763 119.5392 121.2951 119.1656 118.0219 119.2015 122.7766 118.8244 120.0463 121.1294 110.257 101.4652 110.3365 111.0208 112.2153 111.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 23 23 15 15 15 12 12 26 26 10 10 26 26 3 3 9 9 24 24 3 3 8 8 24 24 7 7 25 25 7 7 14 14 7 7 13 13 6 6 8 8 6 6 16 16 6 6 15 15 9 9 27 27 9 9 28 28 5 5 12 12 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 16 16 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 11 11 15 15 23 23 23 10 10 10 10 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 8 9 24 4 10 12 20 34 35 36 8 11 8 11 15 16 15 16 10 25 10 25 10 25 13 14 13 14 13 14 6 11 6 11 17 27 17 27 18 28 18 28 3 4 3 4 5 20 5 20 21 29 21 29 19 30 19 30 19 31 19 31 22 32 22 32 2 22 2 22 1 18 1 18 1 17 1 17 21 33 21 33 20 33 20 33 1.0487 -121.055 119.7729 179.5737 -0.894 -178.0849 2.0768 -63.0607 179.2295 61.4522 1.6417 -178.8029 -178.2378 1.3177 -177.4889 2.7129 2.3908 -177.4074 -0.8184 179.9973 117.6712 -61.5131 -112.4803 68.3353 2.0229 -177.2228 -113.8923 66.8619 115.6049 -63.6409 179.8918 0.3068 -1.005 179.41 -179.4582 0.2151 -0.2227 179.4506 179.5252 -0.5631 0.2741 -179.8143 -179.2974 0.1693 0.3685 179.8352 0.2366 -179.917 -179.9508 -0.1044 179.9888 0.287 0.1927 -179.5091 0.0288 -179.9986 -179.643 0.3295 -0.1296 179.8561 179.958 -0.0563 179.7797 -0.1412 -0.0449 -179.9658 179.8684 -0.1416 -0.4243 179.5657 -179.9607 0.1172 0.0668 -179.8553 -179.9888 -0.0667 0.0254 179.9475 0.1017 -179.9182 -179.9757 0.0044 179.9801 0.0003 -0.0098 -179.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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= 14878 NPrTT= 75211 LenC2= 11965 LenP2D= 37149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00290 0.00837 0.01055 0.01191 0.01492 0.01578 0.01671 0.01727 0.01802 0.01849 0.01875 0.01942 0.02025 0.02055 0.02086 0.02100 0.02109 0.02113 0.02126 0.02129 0.02130 0.02157 0.02172 0.02184 0.02241 0.02414 0.02588 0.04765 0.05146 0.06456 0.09251 0.10021 0.10623 0.14587 0.15326 0.15739 0.15994 0.15997 0.16000 0.16005 0.16015 0.16049 0.16098 0.16116 0.16151 0.16533 0.17519 0.20421 0.22023 0.22377 0.22758 0.23191 0.23456 0.24070 0.24580 0.24722 0.24981 0.24997 0.25020 0.25334 0.25927 0.27144 0.28327 0.29359 0.30163 0.31764 0.32884 0.32951 0.33109 0.33797 0.33934 0.34364 0.34448 0.34581 0.34805 0.34853 0.34878 0.35057 0.35442 0.36234 0.37807 0.39211 0.41292 0.41678 0.42151 0.42223 0.42725 0.42876 0.44078 0.45352 0.45496 0.46171 0.46331 0.46867 0.47281 0.47950 0.48747 0.51313 0.52157 0.57879 1.00443 RFO step: Lambda=-8.97850333D-09. 1 2 0.00085826 0.00000036 0.00000013 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 R38 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 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 3.44373 3.45141 2.86896 2.65102 2.35590 2.65370 2.76742 2.60828 2.64791 1.94737 2.86678 2.87076 2.09317 2.59461 2.05435 2.67856 2.67481 2.84261 2.71404 2.67373 2.66472 2.07029 2.66925 2.07207 2.65565 2.66354 2.05671 2.66428 2.06669 2.65990 2.06628 2.68055 2.06632 2.64916 2.06489 2.09120 2.07729 2.09114 1.89309 2.06185 2.27626 2.00027 2.00665 1.81909 1.91471 1.82175 2.03312 1.95012 1.91093 1.91716 2.09771 2.26831 2.11200 2.09121 2.07985 2.38613 1.99931 1.89773 2.16793 1.89742 2.21783 2.02689 2.18577 2.07052 2.10722 2.09053 2.08544 2.11050 2.09250 2.08017 1.98081 2.19068 2.11169 2.07926 2.12011 2.08382 2.07213 2.11069 2.10036 2.06866 2.11177 2.10275 2.07687 2.07831 2.12800 2.09739 2.10733 2.07847 2.05883 2.08153 2.14282 2.06469 2.10702 2.11148 1.93582 1.83594 1.93616 1.91767 1.91908 1.91766 -0.02285 -2.21184 2.02521 -3.11969 0.01954 3.13776 -0.00368 -1.06578 -3.13824 1.07233 0.01717 -3.13016 -3.12399 0.01187 -3.13386 0.01075 0.00730 -3.13128 0.01808 -3.12841 2.12987 -1.01663 -1.93911 1.19758 1.33412 -1.79006 -0.72612 2.43289 -2.95959 0.19942 3.12913 -0.00695 -0.00694 3.14017 -3.12209 0.02026 0.00219 -3.13864 3.12716 -0.00867 0.00267 -3.13317 3.13764 -0.00640 -0.00811 3.13103 0.00344 -3.13829 -3.14096 0.00049 3.13833 -0.00108 -0.00018 -3.13959 -0.00489 3.13776 3.13595 -0.00459 -0.00464 3.14002 3.13123 -0.00730 3.14094 -0.00059 -0.00049 3.14117 -3.14090 -0.00014 -0.00144 3.13932 -3.13608 0.00285 0.00447 -3.13979 3.14079 0.00186 -0.00385 3.14040 0.00017 -3.14143 -3.14149 0.00009 3.14089 -0.00068 0.00015 -3.14143 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00000 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 -0.00005 -0.00006 -0.00017 0.00005 -0.00004 0.00000 0.00001 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-0.00021 -0.00013 -0.00008 -0.00009 -0.00001 0.00001 0.00010 0.00011 0.00017 0.00007 0.00012 -0.00005 -0.00006 0.00000 -0.00001 0.00010 0.00005 0.00003 -0.00001 -0.00010 0.00000 -0.00017 -0.00007 0.00002 0.00017 0.00010 0.00025 -0.00006 -0.00006 -0.00011 -0.00011 -0.00007 -0.00006 -0.00006 -0.00004 0.00010 0.00010 -0.00001 -0.00001 -0.00004 -0.00005 -0.00018 -0.00020 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00009 0.00007 0.00007 0.00006 0.00004 0.00006 0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00000 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-0.00025 -0.00030 0.00037 0.00032 0.00106 0.00118 0.00043 0.00055 0.00001 -0.00013 0.00002 -0.00012 -0.00007 -0.00021 -0.00010 -0.00009 -0.00012 -0.00011 -0.00003 -0.00002 -0.00010 -0.00005 0.00006 0.00011 0.00000 0.00009 -0.00001 0.00008 -0.00005 -0.00004 -0.00004 -0.00003 0.00011 0.00005 0.00008 0.00002 -0.00010 0.00002 -0.00021 -0.00009 0.00000 0.00021 0.00012 0.00033 0.00006 0.00001 -0.00004 -0.00009 0.00005 0.00000 0.00004 -0.00001 0.00014 0.00013 0.00000 -0.00001 -0.00003 -0.00006 -0.00024 -0.00027 -0.00010 -0.00005 -0.00005 0.00000 0.00005 0.00000 0.00009 0.00005 0.00006 0.00005 0.00007 0.00006 -0.00006 -0.00005 -0.00003 -0.00002 3.44369 3.45136 2.86877 2.65108 2.35584 2.65371 2.76743 2.60830 2.64792 1.94736 2.86676 2.87079 2.09319 2.59461 2.05435 2.67859 2.67476 2.84261 2.71406 2.67374 2.66470 2.07029 2.66929 2.07207 2.65565 2.66353 2.05671 2.66430 2.06668 2.65987 2.06627 2.68056 2.06631 2.64916 2.06488 2.09119 2.07729 2.09113 1.89315 2.06189 2.27624 2.00031 2.00663 1.81910 1.91471 1.82183 2.03312 1.95008 1.91090 1.91715 2.09772 2.26830 2.11197 2.09122 2.07987 2.38610 1.99934 1.89774 2.16790 1.89735 2.21793 2.02688 2.18578 2.07052 2.10721 2.09050 2.08548 2.11050 2.09251 2.08017 1.98082 2.19067 2.11170 2.07924 2.12011 2.08383 2.07212 2.11073 2.10034 2.06864 2.11175 2.10279 2.07683 2.07833 2.12802 2.09738 2.10732 2.07848 2.05884 2.08151 2.14284 2.06469 2.10703 2.11147 1.93581 1.83594 1.93616 1.91767 1.91910 1.91765 -0.02281 -2.21181 2.02524 -3.11970 0.01947 3.13784 -0.00373 -1.06575 -3.13820 1.07237 0.01692 -3.13046 -3.12362 0.01219 -3.13280 0.01192 0.00773 -3.13073 0.01809 -3.12854 2.12989 -1.01675 -1.93918 1.19737 1.33402 -1.79015 -0.72624 2.43278 -2.95962 0.19940 3.12903 -0.00701 -0.00687 3.14027 -3.12210 0.02035 0.00218 -3.13856 3.12711 -0.00871 0.00262 -3.13320 3.13775 -0.00635 -0.00803 3.13106 0.00334 -3.13827 -3.14117 0.00040 3.13833 -0.00087 -0.00006 -3.13926 -0.00483 3.13777 3.13591 -0.00467 -0.00460 3.14002 3.13126 -0.00730 3.14108 -0.00046 -0.00049 3.14116 -3.14093 -0.00020 -0.00168 3.13905 -3.13618 0.00280 0.00442 -3.13979 3.14084 0.00187 -0.00376 3.14045 0.00023 -3.14139 -3.14142 0.00015 3.14084 -0.00073 0.00012 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.004205 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025122e-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 R38 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 22 23 23 23 19 21 7 11 11 15 23 10 12 26 8 9 24 10 25 13 14 11 15 16 17 27 18 28 20 21 29 19 30 19 31 22 32 22 33 34 35 36 1.8223 1.8264 1.5182 1.4029 1.2467 1.4043 1.4645 1.3802 1.4012 1.0305 1.517 1.5191 1.1077 1.373 1.0871 1.4174 1.4154 1.5042 1.4362 1.4149 1.4101 1.0955 1.4125 1.0965 1.4053 1.4095 1.0884 1.4099 1.0936 1.4076 1.0934 1.4185 1.0934 1.4019 1.0927 1.1066 1.0993 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 10 10 12 3 3 3 8 8 9 7 7 10 7 7 13 6 6 8 3 3 4 6 6 15 9 9 17 9 9 18 5 5 12 12 12 21 13 13 19 14 14 19 1 1 17 15 15 22 2 2 16 20 20 21 5 5 5 34 34 35 3 5 6 6 6 7 7 7 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 11 23 12 26 26 8 9 24 9 24 24 10 25 25 13 14 14 8 11 11 4 10 10 15 16 16 17 27 27 18 28 28 12 20 20 21 29 29 19 30 30 19 31 31 17 18 18 22 32 32 16 22 22 21 33 33 34 35 36 35 36 36 108.4661 118.1352 130.4203 114.6071 114.9726 104.226 109.7047 104.3788 116.4895 111.7335 109.4883 109.845 120.1897 129.9645 121.0085 119.8176 119.1665 136.7153 114.5521 108.7319 124.2133 108.7144 127.0722 116.1325 125.2352 118.632 120.7347 119.7784 119.4869 120.9228 119.8911 119.1852 113.4923 125.5165 120.9912 119.1326 121.4732 119.394 118.7243 120.9338 120.3419 118.5253 120.9956 120.4789 118.9959 119.0785 121.9255 120.1716 120.741 119.0874 117.9624 119.2629 122.7746 118.2979 120.7233 120.9788 110.9145 105.1914 110.9337 109.8746 109.9552 109.8739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 23 23 15 15 15 12 12 26 26 10 10 26 26 3 3 9 9 24 24 3 3 8 8 24 24 7 7 25 25 7 7 14 14 7 7 13 13 6 6 8 8 6 6 16 16 6 6 15 15 9 9 27 27 9 9 28 28 5 5 12 12 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 16 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 11 11 15 15 23 23 23 10 10 10 10 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 8 9 24 4 10 12 20 34 35 36 8 11 8 11 15 16 15 16 10 25 10 25 10 25 13 14 13 14 13 14 6 11 6 11 17 27 17 27 18 28 18 28 3 4 3 4 5 20 5 20 21 29 21 29 19 30 19 30 19 31 19 31 22 32 22 32 2 22 2 22 1 18 1 18 1 17 1 17 21 33 21 33 20 33 20 -1.3093 -126.7291 116.0359 -178.7451 1.1193 179.7806 -0.2107 -61.0645 -179.8078 61.4398 0.9837 -179.345 -178.9914 0.6799 -179.557 0.6158 0.4181 -179.4092 1.036 -179.245 122.0324 -58.2485 -111.1029 68.6161 76.4394 -102.5627 -41.6036 139.3943 -169.5721 11.4258 179.2858 -0.3985 -0.3974 179.9184 -178.8828 1.1606 0.1257 -179.8309 179.1733 -0.4967 0.1527 -179.5172 179.7736 -0.3669 -0.4644 179.395 0.1973 -179.811 -179.9635 0.0282 179.8132 -0.0618 -0.0101 -179.8851 -0.28 179.7805 179.6768 -0.2627 -0.2661 179.9097 179.4061 -0.4181 179.9624 -0.0338 -0.0282 179.9756 -179.9603 -0.008 -0.0826 179.8696 -179.6839 0.1635 0.2559 -179.8967 179.954 0.1067 -0.2208 179.9319 0.0099 -179.991 -179.9939 0.0053 179.96 -0.0392 0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.0927999999998 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.622073 0.000000 6.650452 7.527187 0.000000 8.354902 7.967302 2.252448 0.000000 11.000820 5.859516 6.060931 4.687080 0.000000 8.684896 5.180134 3.628625 2.973290 2.610079 0.000000 6.003896 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4.725195 5.903942 3.454735 6.964809 6.767817 9.089926 3.925604 2.186659 10.473154 8.824173 3.450639 1.093429 2.176717 11.455125 9.985772 11.242918 12.288458 4.705319 6.012729 8.887768 5.021140 2.510367 7.870916 4.346723 0.000000 12.800891 4.965051 8.198976 6.959932 2.787449 4.584906 8.174504 6.754456 9.138579 5.912237 6.949388 3.467485 8.926897 10.466800 2.177486 3.931458 10.077464 11.475562 11.277452 1.093447 3.410553 2.171587 2.614200 8.731525 6.700949 4.584467 7.991950 10.820887 5.019175 10.149817 12.495519 0.000000 12.397256 2.931543 8.737857 8.132898 4.677364 5.348007 8.267050 6.750356 9.060475 6.383716 7.740501 3.950390 8.845138 10.269717 3.440853 3.455549 9.872656 11.176573 10.975516 2.188565 2.176270 1.092693 5.003423 8.744153 6.298309 5.804566 8.028439 10.631808 4.333505 9.945678 12.136641 2.508360 0.000000 13.451023 6.907752 7.909568 6.160324 2.127498 4.606971 8.289917 7.096863 9.446266 5.948126 6.539513 4.101671 9.399310 10.762874 2.778893 5.141230 10.660930 11.892290 11.822509 2.901458 5.173006 4.257372 1.106615 8.777062 7.378184 4.121096 8.493029 11.004259 6.146500 10.834125 12.896660 2.412033 4.799360 0.000000 12.915516 7.905419 7.311033 5.256182 2.048577 4.447266 7.973675 6.987238 9.050958 5.681442 5.909473 4.422483 8.920967 10.385813 3.334218 5.718046 10.139201 11.462372 11.327833 3.983790 6.087384 5.394987 1.099252 8.566817 7.492438 3.652124 7.992067 10.686453 6.611137 10.265986 12.480967 3.709057 6.097708 1.805559 0.000000 12.830592 6.913185 7.909383 6.150711 2.127712 4.608911 8.302905 7.109678 9.238469 5.952957 6.536798 4.105826 8.924122 10.626889 2.781816 5.146429 10.057170 11.608677 11.329321 2.904168 5.178209 4.261500 1.106582 8.987360 7.396450 4.117442 7.913984 11.040686 6.151437 10.056885 12.665188 2.412169 4.803054 1.812448 1.805525 0.000000 0.3206085 0.0904705 0.0766242 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= 253 253 253 253 253 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 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= 14878 NPrTT= 75211 LenC2= 11813 LenP2D= 36584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.65D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 252 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1854.37568351164 -1854.36922425780 0.006459253842 -1854.63213770426 -0.262913446467 -1854.57723673675 0.054900967511 -1854.74092248776 -0.163685751009 -1854.75034550298 -0.009423015219 -1854.75310456744 -0.002759064463 -1854.75355127177 -0.000446704327 -1854.75358630322 -0.000035031446 -1854.75374115189 -0.000154848674 -1854.75374485626 -0.000003704368 -1854.75374252087 0.000002335394 -1854.75374619511 -0.000003674244 -1854.75374634494 -0.000000149834 -1854.75374634972 -0.000000004779 -1854.75374634996 -0.000000000234 -1854.75374634999 -0.000000000030 -1854.75374634989 0.000000000100 -1854.75374635 18 1.848864374965e+03 -8.378174617695e+03 2.668474054487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. -1.72181563e+00 -4.72765125e-01 -2.62556008e-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 8 7 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 0.033520818 -0.020130490 0.024488719 0.017117272 -0.040490021 -0.015782035 0.014013973 -0.003087682 -0.006333857 -0.038646661 0.057533129 0.030614881 0.004442917 0.007710753 0.001650137 -0.002535968 -0.004637163 -0.000101260 -0.000364793 0.013010128 -0.005685274 0.009755482 -0.009089273 -0.008083229 -0.001427494 0.000869892 -0.005657567 -0.010608047 0.019726736 0.008860738 0.014090437 -0.056816334 -0.025535737 -0.005443716 0.016027742 0.006080820 -0.003517115 0.010377980 0.003558155 -0.002179064 -0.001437395 -0.003818160 0.018470335 0.004084664 -0.002765933 0.009966234 -0.003812037 -0.003529925 0.000513393 0.003526329 0.004308691 0.000131045 -0.006534067 -0.004018571 -0.015795797 0.009783965 -0.011515495 -0.006554538 -0.002315994 0.000777223 -0.005736824 0.022973752 0.008256960 -0.009509787 -0.003174807 0.001021196 0.007183370 0.013552937 0.002078929 -0.000577748 -0.005833586 0.002770414 0.003987556 -0.003233997 -0.002517322 0.000608830 -0.004381492 -0.001815204 0.000777800 -0.001018376 -0.000955347 -0.001233882 -0.002371183 -0.003868795 -0.008060169 -0.002713368 0.001640323 0.001467366 0.000579068 0.002027624 0.001473159 -0.002417588 -0.000110064 -0.003614478 0.000806955 0.001014822 -0.000637270 -0.002476022 -0.000644195 -0.007405630 -0.001018000 -0.003714759 -0.008496662 0.000348412 0.002068361 -0.005174345 -0.003923569 0.005234734 0.057533129 0.013106141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1854.77590730546 -1854.77591795804 -0.000010652588 -1854.77591790627 0.000000051776 -1854.77591799604 -0.000000089774 -1854.77591800170 -0.000000005661 -1854.77591800611 -0.000000004410 -1854.77591800618 -0.000000000069 -1854.77591800626 -0.000000000078 -1854.77591800629 -0.000000000033 -1854.77591801 9 1.847751475455e+03 -8.301815346511e+03 2.630924453757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710760 -100.706180 -18.817896 -18.817211 -18.772061 -14.054076 -10.038692 -9.990975 -9.985354 -9.980372 -9.979387 -9.976314 -9.972392 -9.970019 -9.939417 -9.933372 -9.932986 -9.932869 -9.931611 -9.931154 -9.930212 -9.929449 -9.926398 -9.189772 -9.185194 -7.015539 -7.010982 -7.001853 -7.001405 -6.997132 -6.996955 -1.018037 -0.994336 -0.952821 -0.897704 -0.822310 -0.815074 -0.779943 -0.771419 -0.746848 -0.717016 -0.703949 -0.697556 -0.692448 -0.650439 -0.641560 -0.601500 -0.578596 -0.575650 -0.552392 -0.539980 -0.532627 -0.503475 -0.498787 -0.482623 -0.477134 -0.454922 -0.439169 -0.434534 -0.432969 -0.428603 -0.419957 -0.416954 -0.413010 -0.401917 -0.398129 -0.393516 -0.389151 -0.377088 -0.372264 -0.362732 -0.361933 -0.344706 -0.340682 -0.336995 -0.331148 -0.325131 -0.319386 -0.308876 -0.299327 -0.276206 -0.273365 -0.272106 -0.267305 -0.256800 -0.251776 -0.244899 -0.231459 -0.220164 -0.189061 -0.089571 -0.069088 -0.061990 -0.050916 -0.040737 -0.021987 -0.021322 0.016340 0.027466 0.038870 0.072628 0.077531 0.080099 0.088682 0.092684 0.093394 0.098878 0.103401 0.119806 0.127953 0.132419 0.139517 0.141799 0.143711 0.150001 0.152908 0.159255 0.170961 0.182151 0.189644 0.194324 0.202057 0.208905 0.214184 0.216213 0.228579 0.231445 0.233174 0.253079 0.259812 0.267010 0.269529 0.271928 0.279986 0.281263 0.287377 0.292777 0.297467 0.301015 0.306724 0.309820 0.322705 0.326998 0.330878 0.336311 0.342255 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-0.00681 -0.02671 -0.16055 -0.05436 -0.05586 -0.00357 0.02195 0.00543 -0.00692 0.01461 -0.01613 0.00254 0.00048 -0.00037 0.00382 0.00015 0.00275 0.04710 -0.00945 -0.00044 -0.00061 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22402 0.97461 1.01038 1.08869 0.92803 1.79045 1.80041 1.79664 0.22823 0.22796 0.22776 0.76720 0.88842 0.84580 0.72442 0.93836 0.84163 0.74383 1.22402 0.97461 1.01027 1.08709 0.93080 1.80172 1.78405 1.80181 0.22742 0.22881 0.22795 0.90980 0.68478 0.90519 0.94484 0.61210 0.96882 1.13250 0.85913 0.96249 0.90085 1.07347 1.07580 1.23601 0.25010 0.28713 0.42836 1.13254 0.85913 0.97765 0.86288 1.21865 1.12236 1.03079 0.39846 0.26714 0.36357 1.13228 0.85944 0.93816 0.90474 1.08973 1.05582 1.29602 0.28652 0.27649 0.46631 1.15901 0.83125 0.81563 0.74112 0.97286 1.01268 1.16460 0.10492 0.19018 0.43760 1.17445 0.81385 0.74112 0.69537 0.92002 0.69221 0.94299 0.05289 0.03502 0.24599 1.17428 0.81413 0.73915 0.53497 0.86596 0.93603 0.82802 0.01413 0.18517 0.23340 1.17437 0.81402 0.75633 0.36814 0.89593 0.80207 0.89830 -0.20190 0.16698 -0.26333 1.17431 0.81418 0.76108 0.30547 0.85435 0.91750 0.83180 0.00487 -0.02678 0.19526 1.17458 0.81391 0.80170 0.25631 0.80283 0.90805 0.75140 0.11594 0.11185 0.15319 1.17431 0.81405 0.76175 0.30813 0.87500 0.88312 0.83817 -0.10244 -0.09225 0.17859 1.17439 0.81400 0.75434 0.56474 0.93867 0.76508 0.90693 0.16778 0.21026 0.05616 1.17440 0.81404 0.75444 0.56352 0.90842 0.77258 0.92911 0.06844 0.23151 0.21339 1.17437 0.81391 0.76707 0.33783 0.93302 0.77249 0.84646 0.01005 0.01148 0.19533 1.17428 0.81403 0.74642 0.51510 0.93843 0.88770 0.82247 0.11916 -0.03190 0.24816 1.17438 0.81408 0.75388 0.52526 0.89095 0.78666 0.94028 -0.06926 0.21644 0.17624 1.17438 0.81409 0.75302 0.52564 0.94488 0.78441 0.88911 0.16505 0.19990 -0.04810 1.17453 0.81398 0.75309 0.64776 0.82938 0.81360 0.88386 -0.01977 0.21821 -0.00208 1.17431 0.81414 0.74757 0.52189 0.92758 0.90169 0.81055 0.13591 0.00217 0.27192 1.17446 0.81395 0.74301 0.68853 0.93535 0.76399 0.84099 0.00251 -0.06074 0.23408 1.17434 0.81411 0.74832 0.54140 0.90756 0.92025 0.79691 0.04348 0.10657 0.21789 1.17435 0.81430 0.74889 0.68978 0.72589 0.95378 0.95331 0.07536 0.21538 0.17587 0.51038 0.24228 0.51262 0.22537 0.47391 0.15332 0.51258 0.23836 0.51419 0.24621 0.51456 0.24232 0.51095 0.23084 0.51119 0.22939 0.51393 0.23833 0.51109 0.23294 0.51115 0.26148 0.51184 0.23493 0.51120 0.26167 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 O N 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 -0.046847 -0.067920 -0.205840 -0.233180 -0.305515 -0.429867 -0.313908 -0.325255 0.589100 0.167962 0.110238 0.361575 -0.352350 -0.429846 0.137969 -0.233847 -0.208906 -0.202374 -0.112557 -0.307744 -0.136124 -0.270827 -0.526911 0.247338 0.262008 0.372771 0.249060 0.239601 0.243114 0.258207 0.259424 0.247744 0.255971 0.227378 0.253230 0.227125 0.00000 -1.51228790e+00 -4.33339391e-01 -1.92033265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8439 -1.1014 -0.4881 4.0282 -119.5754 -171.0065 -143.4472 -10.7818 -15.3316 0.5203 25.1010 -26.3301 1.2291 -10.7818 -15.3316 0.5203 -354.1399 81.3197 82.3984 -55.4622 92.9392 -13.3471 -5.8113 43.6334 42.8884 2.9685 -12005.8935 -3536.7437 -1070.3490 -353.7091 -1298.6377 -380.9942 -12.5452 -792.0748 -52.2703 -2709.2087 -2392.6722 -739.6779 18.3448 -283.5322 -105.4954 0 -1854.775918 2.908E-9 1.15E-5 18.6619626,-19.5757894,0.9138268,-8.0159922,-11.3986583,0.3868593 C01 [X(C17H13Cl2N1O3)] -1.5122879 -0.4333394 -0.1920333 @ -0.000005098 0.000002643 -0.000005580 -0.000002437 0.000008620 -0.000004134 0.000011337 -0.000033160 -0.000007670 0.000029207 -0.000034411 -0.000008228 -0.000003290 -0.000005429 0.000010282 -0.000001145 0.000002136 0.000024611 -0.000017164 0.000029204 0.000012687 0.000009141 0.000003386 0.000001289 0.000018218 -0.000000158 -0.000009351 0.000010098 0.000001423 -0.000018063 -0.000048138 0.000046940 0.000024500 0.000002189 0.000000591 -0.000011275 0.000001813 0.000002039 0.000015847 -0.000022119 0.000008426 -0.000003924 -0.000003071 -0.000001590 -0.000011290 0.000003847 -0.000009785 -0.000001711 -0.000007477 -0.000005062 0.000002972 0.000014313 -0.000001584 0.000013529 0.000007535 0.000000327 -0.000015624 -0.000001167 0.000002160 0.000001453 0.000002973 0.000000346 -0.000004480 0.000001220 -0.000008675 -0.000000413 -0.000006874 -0.000002911 0.000004932 0.000001696 0.000002129 -0.000006715 -0.000001013 0.000003243 -0.000001507 -0.000001577 -0.000005309 0.000002580 -0.000000944 -0.000002650 -0.000007365 -0.000000141 0.000002741 -0.000001606 -0.000000117 0.000000362 0.000001678 0.000004001 -0.000002633 -0.000004522 -0.000003472 0.000003613 -0.000004223 0.000001923 -0.000002020 0.000000778 0.000003138 -0.000000844 -0.000003827 0.000002879 -0.000000939 0.000005925 -0.000001773 -0.000002134 0.000006190 0.000001490 -0.000001032 0.000002259 337.0927999999998 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292735 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.0927999999998 0 1 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26281.inp" -scrdir="/scratch/" chk=000292735-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 000292735 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 16 14 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 34.9688527 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 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 0 2 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 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| 0.000167 0.000042 0.105236 0.025825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.092638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1968.3635494001 272 628 272 90 90 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 0 337.0927999999998 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.430687 0.000000 6.806362 7.813652 0.000000 8.685967 8.032750 2.342865 0.000000 11.342456 6.014209 5.951494 4.326179 0.000000 9.007611 5.281368 3.614949 2.841291 2.613328 0.000000 6.153461 6.885517 1.518188 3.575717 6.326385 3.741695 0.000000 6.978932 5.469518 2.395470 3.541047 5.163668 2.559158 1.517036 0.000000 4.634489 7.434131 2.483537 4.608667 7.398836 4.842903 1.519141 2.581674 0.000000 7.879878 5.728302 2.363241 2.465350 3.962878 1.380241 2.366589 1.373007 3.529696 0.000000 7.798959 7.232203 1.402861 1.246690 4.583214 2.427598 2.371101 2.339747 3.495218 1.504242 0.000000 9.668523 4.104548 4.881114 4.226430 2.375420 1.401215 4.711858 3.290698 5.711802 2.525164 3.797278 0.000000 4.103437 7.316581 3.213871 4.877837 7.294376 4.910324 2.556462 3.068236 1.417433 3.799689 3.884070 5.670298 0.000000 4.103339 8.422560 3.434236 5.728102 8.746263 6.164658 2.539623 3.780378 1.415449 4.816530 4.663132 7.020508 2.442981 0.000000 10.939129 4.615771 6.021531 4.887112 1.404277 2.408082 6.050477 4.685619 7.065171 3.748844 4.781949 1.436211 6.944411 8.399171 0.000000 9.378406 2.781461 5.393491 5.283848 3.680995 2.500574 4.814008 3.296986 5.653412 3.114227 4.588403 1.414876 5.608635 6.867102 2.451944 0.000000 2.792774 8.204189 4.475062 6.142592 8.550718 6.254198 3.853638 4.437697 2.457739 5.196850 5.228506 6.936940 1.410108 2.828009 8.178075 6.779574 0.000000 2.792028 9.210351 4.642021 6.847408 9.830686 7.290795 3.845797 4.962858 2.460388 5.989437 5.839502 8.088263 2.832218 1.412505 9.455943 7.861108 2.463294 0.000000 1.822343 9.092362 5.040203 6.999986 9.720236 7.303632 4.331125 5.201812 2.812151 6.120332 6.048404 8.027981 2.426330 2.423900 9.334846 7.800070 1.409876 1.407557 0.000000 11.815641 4.108813 7.311056 6.289498 2.497957 3.711653 7.178837 5.729203 8.125884 4.978737 6.128208 2.473074 7.945624 9.436722 1.405311 2.838042 9.107852 10.445244 10.275556 0.000000 10.402539 1.826404 6.802886 6.591367 4.189005 3.756171 6.178298 4.665681 6.942908 4.514178 5.972018 2.435208 6.817446 8.115783 2.789420 1.409483 7.886881 9.041295 8.917955 2.421307 0.000000 11.577160 2.793590 7.663217 7.046393 3.771235 4.255442 7.246185 5.733784 8.084070 5.304402 6.649420 2.857748 7.901148 9.321494 2.447600 2.468030 8.987404 10.268262 10.096632 1.418487 1.401877 0.000000 12.693319 6.916271 7.311538 5.483508 1.464457 4.075512 7.770902 6.627986 8.836092 5.413730 5.919644 3.730880 8.681804 10.189248 2.460921 4.909198 9.901554 11.259513 11.106863 2.914986 5.117241 4.332602 0.000000 6.600269 7.243012 2.089737 4.157025 6.933680 4.388659 1.107656 2.184660 2.158108 3.067784 3.030185 5.303109 3.452541 2.608762 6.638467 5.326883 4.612201 4.017598 4.810160 7.731740 6.647176 7.747537 8.366247 0.000000 7.016776 4.635698 3.428133 4.581827 5.543733 3.078116 2.267567 1.087115 2.983568 2.232582 3.409141 3.365190 3.370440 4.036642 4.800480 2.904362 4.596637 5.109823 5.316592 5.625081 4.135240 5.362772 6.989704 2.712304 0.000000 9.576568 6.139997 3.840857 2.393382 2.112340 1.030504 4.329480 3.378932 5.445592 2.037527 2.472331 2.060237 5.489164 6.762660 2.494294 3.376884 6.815554 7.888589 7.886281 3.898073 4.494303 4.733484 3.487605 4.971063 4.040072 0.000000 4.962851 6.759589 3.211394 4.381014 6.381362 4.145783 2.766612 2.798781 2.179863 3.233890 3.472074 4.856454 1.095550 3.436866 6.049402 4.900067 2.170128 3.927762 3.420087 7.045934 6.092333 7.076325 7.733584 3.821008 3.154328 4.693962 0.000000 4.961753 8.763881 3.592824 5.934020 9.065924 6.475816 2.742011 4.068062 2.180072 5.105984 4.888384 7.357398 3.438816 1.096493 8.738931 7.213140 3.924469 2.169785 3.416798 9.790051 8.468902 9.680302 10.509642 2.350401 4.334775 7.057583 4.346133 0.000000 8.522966 2.877921 4.938342 5.305324 4.562956 2.799884 4.102806 2.627444 4.839366 2.900662 4.398344 2.189605 4.879217 5.969246 3.453537 1.088363 6.022155 6.941772 6.941778 3.925880 2.162642 3.439148 5.878538 4.568656 1.975903 3.805652 4.320138 6.307797 0.000000 2.919028 8.389204 5.250945 6.636774 8.736017 6.632707 4.738550 5.115705 3.452872 5.735262 5.822168 7.220833 2.184020 3.921595 8.364737 7.068380 1.093644 3.449528 2.177526 9.226299 8.079175 9.106530 10.017565 5.587229 5.233405 7.154590 2.511600 5.018030 6.398974 0.000000 2.921150 10.062750 5.498821 7.757094 10.853025 8.290559 4.725195 5.903942 3.454736 6.964810 6.767818 9.089926 3.925604 2.186659 10.473154 8.824172 3.450639 1.093430 2.176717 11.455126 9.985772 11.242918 12.288458 4.705319 6.012729 8.887768 5.021140 2.510367 7.870917 4.346723 0.000000 12.800891 4.965051 8.198976 6.959933 2.787449 4.584906 8.174504 6.754456 9.138579 5.912238 6.949388 3.467485 8.926898 10.466801 2.177486 3.931459 10.077465 11.475562 11.277452 1.093447 3.410553 2.171586 2.614200 8.731525 6.700949 4.584468 7.991950 10.820888 5.019175 10.149818 12.495519 0.000000 12.397256 2.931543 8.737858 8.132898 4.677364 5.348008 8.267051 6.750357 9.060476 6.383716 7.740501 3.950391 8.845139 10.269717 3.440853 3.455550 9.872657 11.176573 10.975517 2.188566 2.176271 1.092693 5.003423 8.744154 6.298310 5.804568 8.028439 10.631809 4.333505 9.945679 12.136642 2.508360 0.000000 13.451023 6.907751 7.909567 6.160324 2.127498 4.606971 8.289917 7.096862 9.446265 5.948126 6.539513 4.101671 9.399310 10.762874 2.778893 5.141230 10.660930 11.892290 11.822509 2.901457 5.173006 4.257371 1.106615 8.777062 7.378184 4.121096 8.493029 11.004259 6.146499 10.834125 12.896660 2.412032 4.799361 0.000000 12.915516 7.905418 7.311033 5.256182 2.048578 4.447265 7.973675 6.987238 9.050958 5.681443 5.909472 4.422483 8.920967 10.385813 3.334219 5.718046 10.139201 11.462372 11.327833 3.983790 6.087384 5.394987 1.099253 8.566817 7.492438 3.652124 7.992067 10.686454 6.611136 10.265986 12.480967 3.709058 6.097709 1.805560 0.000000 12.830592 6.913185 7.909383 6.150710 2.127712 4.608911 8.302905 7.109677 9.238468 5.952957 6.536797 4.105826 8.924122 10.626889 2.781816 5.146429 10.057170 11.608676 11.329320 2.904168 5.178209 4.261500 1.106582 8.987359 7.396449 4.117443 7.913984 11.040686 6.151437 10.056885 12.665188 2.412170 4.803055 1.812448 1.805525 0.000000 C17H13Cl2NO3 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 0 337.0927999999998 AuxInfo=1/0/N:23,13,14,17,18,22,20,16,8,9,19,21,12,10,15,7,11,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:36ClClOO1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s6s8;s3s4s10;s6;s9;s9;s5s12;s12;s13;s14;s1s17s18;s15;s2s16;s20s21;s5;s7;s8;s6;s13;s14;s16;s17;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3206086 0.0904705 0.0766242 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= 14878 NPrTT= 75211 LenC2= 11813 LenP2D= 36584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.65D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1854.42287963118 -1854.37007736570 0.052802265487 -1854.62772667830 -0.257649312607 -1854.58419467070 0.043532007601 -1854.75452921901 -0.170334548302 -1854.77091743210 -0.016388213094 -1854.77502217376 -0.004104741662 -1854.77573030525 -0.000708131490 -1854.77578763696 -0.000057331711 -1854.77590586146 -0.000118224502 -1854.77590822685 -0.000002365388 -1854.77590704041 0.000001186439 -1854.77591054536 -0.000003504947 -1854.77591069934 -0.000000153979 -1854.77591071039 -0.000000011054 -1854.77591071087 -0.000000000477 -1854.77591071094 -0.000000000070 -1854.77591071098 -0.000000000042 -1854.77591071 18 1.847751096077e+03 -8.301814326403e+03 2.630923770215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 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= 402652548 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= 680000000 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= 1.64D-14 1.00D-09 XBig12= 7.33D+02 1.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.57D+02 2.41D+00. 108 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D+00 1.17D-01. 108 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.18D-03 3.27D-03. 96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.57D-07 3.54D-05. 20 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.60D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.15D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.728 -20.798 221.096 27.213 -4.433 150.955 564.330 -63.463 435.708 83.275 -23.270 296.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4268.800S Mon Apr 9 20:31:32 2018 -100.71078 -100.70619 -18.81790 -18.81721 -18.77206 -14.05406 -10.03870 -9.99098 -9.98535 -9.98038 -9.97939 -9.97631 -9.97239 -9.97002 -9.93943 -9.93338 -9.93300 -9.93288 -9.93162 -9.93117 -9.93021 -9.92945 -9.92640 -9.18979 -9.18520 -7.01556 -7.01099 -7.00187 -7.00143 -6.99714 -6.99696 -1.01804 -0.99434 -0.95282 -0.89770 -0.82232 -0.81507 -0.77995 -0.77142 -0.74685 -0.71702 -0.70396 -0.69756 -0.69245 -0.65044 -0.64156 -0.60150 -0.57860 -0.57565 -0.55240 -0.53998 -0.53263 -0.50348 -0.49879 -0.48262 -0.47714 -0.45493 -0.43917 -0.43454 -0.43297 -0.42861 -0.41996 -0.41695 -0.41301 -0.40192 -0.39813 -0.39352 -0.38915 -0.37709 -0.37227 -0.36274 -0.36193 -0.34471 -0.34069 -0.33699 -0.33115 -0.32514 -0.31939 -0.30888 -0.29934 -0.27621 -0.27336 -0.27211 -0.26731 -0.25680 -0.25178 -0.24490 -0.23146 -0.22016 -0.18906 -0.08958 -0.06910 -0.06199 -0.05091 -0.04074 -0.02200 -0.02132 0.01634 0.02746 0.03886 0.07263 0.07753 0.08010 0.08867 0.09268 0.09339 0.09888 0.10340 0.11980 0.12795 0.13242 0.13951 0.14179 0.14371 0.14999 0.15291 0.15926 0.17096 0.18216 0.18964 0.19432 0.20205 0.20890 0.21418 0.21621 0.22858 0.23145 0.23317 0.25307 0.25982 0.26701 0.26957 0.27192 0.27998 0.28124 0.28738 0.29279 0.29745 0.30100 0.30673 0.30981 0.32269 0.32700 0.33088 0.33631 0.34226 0.34825 0.35198 0.36005 0.36825 0.37129 0.37246 0.37957 0.38053 0.38444 0.38713 0.39163 0.39679 0.40291 0.41031 0.41129 0.41384 0.42011 0.43165 0.44107 0.44983 0.46007 0.46449 0.47429 0.47719 0.49768 0.50399 0.50864 0.51449 0.52361 0.54555 0.57586 0.58012 0.59270 0.59999 0.60680 0.60906 0.61881 0.62179 0.64653 0.66416 0.68054 0.68278 0.68766 0.69370 0.72200 0.73289 0.73910 0.74717 0.75465 0.76229 0.77814 0.78409 0.79598 0.79931 0.80771 0.81976 0.83490 0.83804 0.88112 0.88877 0.89923 0.90870 0.91461 0.93891 0.95312 0.96326 0.96712 0.97795 1.00016 1.01717 1.02076 1.02885 1.03616 1.04999 1.07025 1.08709 1.10562 1.11052 1.13356 1.15985 1.16577 1.19222 1.20668 1.23203 1.24275 1.30297 1.34146 1.34984 1.40194 1.44782 1.47930 1.51256 1.67976 1.76247 1.76791 5.86733 5.87180 5.89870 5.90256 5.90610 5.90913 8.79504 8.82026 22.24195 22.27738 22.37308 22.48595 22.49471 22.50178 22.52273 22.55015 22.57223 22.58950 22.63599 22.65734 22.66867 22.67890 22.69621 22.75589 22.76996 31.50339 41.50474 41.53637 41.54748 217.69605 217.72418 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 O N 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 -0.046831 -0.067952 -0.205831 -0.233162 -0.305498 -0.429988 -0.313737 -0.325392 0.588836 0.168167 0.110195 0.361542 -0.352280 -0.429804 0.137948 -0.233845 -0.208819 -0.202370 -0.112615 -0.307691 -0.136069 -0.270897 -0.526949 0.247370 0.262043 0.372777 0.249102 0.239566 0.243102 0.258201 0.259407 0.247723 0.255987 0.227388 0.253233 0.227142 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 Cl O O O N C C C C C C C C C C C C C C C C C -0.046831 -0.067952 -0.205831 -0.233162 -0.305498 -0.057211 -0.066367 -0.063349 0.588836 0.168167 0.110195 0.361542 -0.103179 -0.190237 0.137948 0.009257 0.049382 0.057037 -0.112615 -0.059968 -0.136069 -0.014910 0.180814 0.00000 1.54250399e+00 3.63660195e-01 -6.00936197e-03 3.40727882e+02 -2.07979295e+01 2.21096347e+02 2.72130439e+01 -4.43274260e+00 1.50955219e+02 -3.1477 0.0019 0.0020 0.0022 2.0272 5.2402 13.2518 21.4235 24.5694 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 13.0065 21.4107 24.5633 53.0563 70.4640 73.1869 80.8260 128.8422 138.1966 153.3360 171.4254 193.4711 211.7062 223.5081 235.5024 253.0423 284.0891 304.0933 319.4478 352.8492 359.3585 374.5379 409.2031 425.7957 448.5657 460.3411 484.6592 510.3219 542.6190 574.4401 609.4188 616.8477 622.0576 648.5587 669.8107 712.9308 721.2256 731.3736 742.5902 756.5582 769.8819 780.0267 790.1387 818.2548 830.0024 831.8927 839.6613 852.8467 877.0298 892.5335 906.2295 955.4662 972.9295 992.5650 1001.6567 1039.6954 1052.7292 1073.3793 1089.2733 1109.6197 1118.5173 1125.7441 1153.7898 1184.7339 1191.1661 1202.2577 1222.1625 1239.5282 1252.7571 1269.5544 1286.5527 1299.6449 1313.0445 1384.5182 1395.2871 1402.4182 1422.5149 1437.5956 1468.5382 1470.9161 1478.4337 1488.8254 1533.3116 1589.0463 1593.3744 1601.2004 1610.7243 1669.9386 1687.4699 2969.6105 3001.8354 3061.2874 3132.5192 3134.8067 3142.5460 3161.1961 3171.6748 3174.6609 3183.5504 3220.3381 3235.6965 3424.2746 8.1628 8.0844 4.0348 8.9776 7.0725 5.7718 4.2738 6.8325 6.1939 5.6315 9.8752 5.0823 8.5564 2.1429 1.9557 4.3021 7.7167 5.5236 5.1087 5.4393 7.2374 6.3956 2.8831 3.6438 6.9995 3.6058 5.6224 5.2368 3.6728 4.2172 6.4803 7.0543 6.9679 7.3522 5.1341 2.5609 3.5520 7.6491 2.9469 4.8041 3.7933 1.2283 1.3967 2.9492 1.6984 1.3321 1.6997 5.4176 6.3103 5.4156 1.3396 1.3713 1.3694 8.5775 4.1280 2.4184 3.3156 2.7122 2.2092 1.3582 1.2559 1.6806 1.4582 1.1143 2.0744 2.2032 2.7409 1.7337 1.6356 1.7418 1.6175 1.5102 1.9333 6.8766 6.8685 2.4402 2.8376 1.3459 1.0553 1.1848 2.4598 1.8545 2.4694 7.3199 5.1906 6.2172 6.7624 10.1120 10.1808 1.0325 1.0845 1.1045 1.0903 1.1002 1.0896 1.0883 1.0953 1.0963 1.0966 1.0947 1.0926 1.0750 0.0008 0.0022 0.0014 0.0149 0.0207 0.0182 0.0165 0.0668 0.0697 0.0780 0.1710 0.1121 0.2259 0.0631 0.0639 0.1623 0.3669 0.3009 0.3072 0.3990 0.5507 0.5286 0.2844 0.3892 0.8298 0.4502 0.7781 0.8035 0.6372 0.8199 1.4180 1.5815 1.5886 1.8221 1.3571 0.7669 1.0886 2.4107 0.9575 1.6201 1.3247 0.4403 0.5138 1.1634 0.6894 0.5432 0.7060 2.3216 2.8598 2.5418 0.6482 0.7376 0.7637 4.9789 2.4402 1.5403 2.1649 1.8411 1.5444 0.9853 0.9258 1.2549 1.1437 0.9215 1.7341 1.8763 2.4121 1.5694 1.5124 1.6541 1.5774 1.5029 1.9639 7.7664 7.8784 2.8277 3.3831 1.6388 1.3409 1.5103 3.1678 2.4220 3.4206 10.8900 7.7643 9.3916 10.3369 16.6146 17.0806 5.3647 5.7579 6.0986 6.3034 6.3703 6.3397 6.4079 6.4920 6.5097 6.5480 6.6888 6.7399 7.4269 1.4964 0.1545 0.0797 2.4843 1.3187 1.3446 1.4846 1.0621 4.1492 1.6648 4.8826 0.4620 4.1378 1.7560 3.2789 2.6440 0.1266 3.6546 1.3626 0.3083 1.9309 11.7684 0.1052 2.3723 19.6168 5.0667 29.8628 1.1659 5.8646 4.8941 26.9203 23.4664 0.3212 3.2990 7.5618 1.5539 3.1477 5.6321 14.1975 5.7308 10.9434 37.1701 76.1431 36.9845 80.7025 16.7246 56.0596 7.1568 101.5681 20.3223 0.2429 0.2639 0.7507 70.8532 44.3531 34.8957 115.4033 38.4060 7.5378 11.0770 0.2700 110.7476 8.2181 4.8917 43.4241 56.2448 17.7303 109.9245 94.1455 48.0543 4.2660 8.6908 6.7968 2.9457 14.3973 10.9505 66.6628 3.9561 19.6049 99.7230 66.6147 55.2488 240.2992 9.9470 21.8007 27.0932 237.5408 352.3183 460.4557 71.6690 17.8617 40.4160 7.8130 13.9018 4.5111 8.9512 4.6834 1.1241 2.4633 12.6914 6.3433 101.5521 17 17 8 8 8 7 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 0.02 0.14 -0.11 -0.15 0.03 0.19 0.00 -0.07 0.13 0.01 -0.03 0.17 0.10 -0.02 -0.17 0.02 -0.04 0.03 0.01 -0.10 0.05 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