Gaussian 09 GINC-KIMIK2026 CBGUSER 000145698 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 401.43499999999983 0 1 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11420.inp" -scrdir="/scratch/" chk=000145698.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 35 35 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 11 11 11 21 22 8 20 20 9 10 11 12 14 13 15 16 24 17 25 18 26 19 27 21 28 22 29 21 30 22 31 23 32 33 34 1.8001 1.8108 1.8228 1.7209 1.721 1.4646 1.3495 1.2236 1.4915 1.5667 1.6093 1.3948 1.395 1.3588 1.3589 1.3948 1.0869 1.395 1.0821 1.395 1.0757 1.3949 1.0829 1.3949 1.0871 1.3949 1.0871 1.3949 1.0871 1.3949 1.087 1.4987 1.0939 1.0931 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 9 9 10 8 8 12 8 8 13 1 1 1 2 2 3 9 9 16 10 10 17 9 9 18 10 10 19 12 12 21 13 13 22 14 14 21 15 15 22 6 6 7 4 4 16 5 5 17 20 20 20 32 32 33 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 9 10 11 10 11 11 12 14 14 13 15 15 2 3 8 3 8 8 16 24 24 17 25 25 18 26 26 19 27 27 21 28 28 22 29 29 21 30 30 22 31 31 7 23 23 16 18 18 17 19 19 32 33 34 33 34 34 114.165 105.3786 105.9536 102.9518 111.7405 120.5762 108.8446 120.0086 119.9921 119.9993 117.2527 117.2606 125.4867 108.2339 105.5613 114.0683 104.99 110.6144 112.8237 120.0003 121.3007 118.6989 117.2544 124.2675 118.403 119.999 125.7821 114.0548 117.265 125.3865 117.3469 120.0082 119.1932 120.7986 120.0004 119.2097 120.7866 119.9966 119.2965 120.6996 119.9893 119.2381 120.7725 127.6904 108.2526 124.0571 120.0042 119.9993 119.9965 120.0019 119.9938 120.0043 109.3114 110.4004 109.6836 108.2276 108.7323 110.4455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 8 8 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 9 9 24 24 10 10 25 25 9 9 26 26 10 10 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 6 6 6 7 7 7 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 20 20 8 8 8 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 10 11 7 23 12 14 12 14 12 14 13 15 13 15 13 15 1 2 3 1 2 3 1 2 3 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 21 28 21 28 22 29 22 29 21 30 21 30 22 31 22 31 4 18 4 18 5 19 5 19 4 16 4 16 5 17 5 17 32 33 34 32 33 34 60.0014 178.5676 -67.1989 -29.9997 149.9795 54.6231 -125.3314 -59.9954 120.0501 170.2496 -9.7048 -174.2647 5.7819 -60.0011 120.0456 75.6219 -104.3315 -63.1252 174.5886 57.3223 -179.9941 57.7197 -59.5466 48.9919 -73.2943 169.4393 -179.9499 -0.0789 0.0046 179.8756 179.9537 4.8968 -0.0008 -175.0577 -179.9495 3.2611 -0.0004 -176.7898 179.9565 0.4213 0.0074 -179.5278 -0.0091 179.9567 -179.8835 0.0824 -0.0071 -179.3425 176.9767 -2.3587 0.0015 -179.0242 175.6112 -3.4145 -0.0068 -179.8974 179.5665 -0.3241 179.9843 0.0098 0.019 -179.9554 179.9878 0.0074 -0.6874 179.3321 -179.9805 -0.006 -0.9686 179.0058 -179.9807 -0.0003 -0.0918 179.8886 -173.5222 -54.579 67.3496 6.458 125.4012 -112.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79117 LenC2= 13630 LenP2D= 41353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00560 0.00949 0.01137 0.01673 0.01942 0.02044 0.02148 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02177 0.02220 0.02258 0.02383 0.02548 0.02615 0.02645 0.02965 0.04508 0.05271 0.07237 0.07375 0.07978 0.09201 0.10448 0.11629 0.14672 0.15448 0.15817 0.16000 0.16001 0.16002 0.16008 0.16017 0.16032 0.16052 0.16469 0.16561 0.19199 0.20345 0.22006 0.22019 0.22467 0.23120 0.23215 0.23785 0.24201 0.24643 0.24939 0.25001 0.25020 0.25548 0.26190 0.26730 0.27634 0.28077 0.30180 0.30524 0.32329 0.32663 0.33475 0.34358 0.34419 0.34471 0.35050 0.35149 0.35152 0.35158 0.35178 0.35477 0.35670 0.35856 0.36600 0.37715 0.39210 0.42267 0.42649 0.42747 0.43838 0.46065 0.46404 0.46413 0.46511 0.46549 0.47419 0.47940 0.51399 0.53023 0.69779 0.92581 RFO step: Lambda=-8.19127937D-08. 1 2 0.00054981 0.00000027 0.00000025 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.52664 3.53710 3.52425 3.44261 3.44268 2.84063 2.69639 2.34206 2.91807 2.92979 2.99876 2.68517 2.67027 2.67897 2.67641 2.65837 2.06999 2.66526 2.06656 2.67040 2.06159 2.66736 2.06220 2.66224 2.06637 2.66031 2.06625 2.65499 2.06659 2.65925 2.06652 2.86072 2.07766 2.08631 2.08493 2.18134 1.94751 1.81567 1.82032 1.91750 2.03455 1.91398 2.01525 2.19711 2.07059 2.09301 2.11313 2.07704 1.86706 1.85690 1.93217 1.88417 1.94718 1.97104 2.11799 2.08947 2.07572 2.10983 2.09817 2.07515 2.10700 2.11803 2.05810 2.10768 2.08702 2.08845 2.06987 2.10794 2.10538 2.07323 2.10510 2.10483 2.08044 2.09994 2.10279 2.07525 2.10507 2.10286 2.19226 1.87516 2.21576 2.08033 2.08249 2.12035 2.07951 2.08037 2.12329 1.90913 1.91582 1.92996 1.91376 1.91893 1.87601 0.60065 2.66700 -1.61018 -0.03359 3.11053 1.03791 -2.12789 -0.96649 2.15090 3.12629 -0.03951 -2.80230 0.33707 -0.71545 2.42392 1.54226 -1.60156 -0.95293 -3.03007 1.12709 -3.10837 1.09768 -1.02835 0.98263 -1.09450 3.06266 3.13730 -0.00756 0.01805 -3.12681 -3.12520 0.02848 -0.00850 -3.13801 -3.13660 0.01467 0.00717 -3.12474 -3.13757 -0.00577 0.00182 3.13362 -0.01434 3.13020 3.13049 -0.00815 -0.00824 3.13934 3.12379 -0.01181 -0.00432 -3.13825 3.12559 -0.00834 -0.00944 3.13624 -3.14123 0.00444 -3.13579 0.00100 0.00285 3.13964 -3.13527 0.00037 0.00034 3.13597 -3.13818 0.00822 -0.00426 -3.14105 -3.13917 0.00839 -0.00165 -3.13728 3.07483 -1.10785 0.95906 -0.06420 2.03630 -2.17997 0.00001 -0.00003 0.00003 -0.00006 -0.00005 -0.00006 0.00008 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00046 0.00031 -0.00013 -0.00011 -0.00048 0.00045 -0.00006 0.00003 0.00028 -0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00008 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00018 0.00010 -0.00018 0.00009 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0.00003 -0.00110 -0.00127 -0.00130 -0.00118 -0.00135 -0.00138 3.52664 3.53675 3.52457 3.44233 3.44244 2.84016 2.69681 2.34203 2.91812 2.93004 2.99872 2.68513 2.67035 2.67900 2.67643 2.65837 2.07000 2.66525 2.06658 2.67037 2.06158 2.66734 2.06222 2.66226 2.06638 2.66035 2.06626 2.65504 2.06660 2.65929 2.06653 2.86062 2.07766 2.08633 2.08490 2.18142 1.94745 1.81589 1.82040 1.91731 2.03463 1.91388 2.01534 2.19707 2.07053 2.09315 2.11307 2.07696 1.86698 1.85686 1.93214 1.88412 1.94748 1.97092 2.11800 2.08950 2.07568 2.10985 2.09822 2.07508 2.10702 2.11793 2.05817 2.10771 2.08698 2.08845 2.06995 2.10787 2.10536 2.07331 2.10502 2.10484 2.08050 2.09994 2.10272 2.07532 2.10501 2.10285 2.19215 1.87508 2.21596 2.08041 2.08254 2.12023 2.07960 2.08041 2.12316 1.90916 1.91573 1.93001 1.91365 1.91905 1.87600 0.60057 2.66680 -1.61038 -0.03351 3.11052 1.03769 -2.12839 -0.96683 2.15027 3.12618 -0.03990 -2.80250 0.33690 -0.71569 2.42370 1.54191 -1.60189 -0.95285 -3.03007 1.12702 -3.10833 1.09764 -1.02845 0.98296 -1.09426 3.06284 3.13699 -0.00798 0.01800 -3.12697 -3.12484 0.02909 -0.00843 -3.13769 -3.13667 0.01461 0.00708 -3.12482 -3.13748 -0.00555 0.00193 3.13386 -0.01438 3.13009 3.13056 -0.00816 -0.00825 3.13931 3.12378 -0.01185 -0.00431 -3.13823 3.12535 -0.00856 -0.00948 3.13611 -3.14140 0.00419 -3.13571 0.00111 0.00302 3.13984 -3.13523 0.00044 0.00039 3.13607 -3.13825 0.00812 -0.00435 -3.14116 -3.13918 0.00834 -0.00158 -3.13725 3.07374 -1.10912 0.95776 -0.06537 2.03495 -2.18135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.002364 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 23 23 23 11 11 11 21 22 8 20 20 9 10 11 12 14 13 15 16 24 17 25 18 26 19 27 21 28 22 29 21 30 22 31 23 32 33 34 1.8662 1.8718 1.865 1.8217 1.8218 1.5032 1.4269 1.2394 1.5442 1.5504 1.5869 1.4209 1.413 1.4176 1.4163 1.4067 1.0954 1.4104 1.0936 1.4131 1.0909 1.4115 1.0913 1.4088 1.0935 1.4078 1.0934 1.405 1.0936 1.4072 1.0936 1.5138 1.0994 1.104 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 6 9 9 10 8 8 12 8 8 13 1 1 1 2 2 3 9 9 16 10 10 17 9 9 18 10 10 19 12 12 21 13 13 22 14 14 21 15 15 22 6 6 7 4 4 16 5 5 17 20 20 20 32 32 33 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 9 10 11 10 11 11 12 14 14 13 15 15 2 3 8 3 8 8 16 24 24 17 25 25 18 26 26 19 27 27 21 28 28 22 29 29 21 30 30 22 31 31 7 23 23 16 18 18 17 19 19 32 33 34 33 34 34 124.9814 111.5839 104.0303 104.2968 109.8646 116.571 109.6629 115.4653 125.8849 118.6359 119.9208 121.0736 119.0055 106.9745 106.3924 110.705 107.9551 111.5654 112.9324 121.3518 119.718 118.93 120.8841 120.2163 118.8973 120.7222 121.354 117.9204 120.7609 119.5773 119.6595 118.5948 120.7759 120.6292 118.7875 120.6136 120.598 119.2002 120.3176 120.4808 118.9028 120.6116 120.4852 125.6075 107.4386 126.9537 119.1941 119.3181 121.4872 119.1473 119.1962 121.6557 109.3851 109.7687 110.5785 109.6504 109.9465 107.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 8 8 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 9 9 24 24 10 10 25 25 9 9 26 26 10 10 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 6 6 6 7 7 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 20 8 8 8 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 9 10 11 7 23 12 14 12 14 12 14 13 15 13 15 13 15 1 2 3 1 2 3 1 2 3 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 21 28 21 28 22 29 22 29 21 30 21 30 22 31 22 31 4 18 4 18 5 19 5 19 4 16 4 16 5 17 5 17 32 33 34 32 33 34.415 152.8079 -92.2565 -1.9243 178.22 59.4677 -121.919 -55.3758 123.2375 179.1231 -2.2636 -160.5599 19.3127 -40.9924 138.8802 88.365 -91.7625 -54.5989 -173.6101 64.5777 -178.0966 62.8923 -58.92 56.3008 -62.7103 175.4775 179.7542 -0.433 1.0343 -179.1529 -179.0606 1.6319 -0.4871 -179.7946 -179.7142 0.8405 0.4107 -179.0347 -179.7695 -0.3304 0.1042 179.5433 -0.8217 179.3475 179.3641 -0.4667 -0.4723 179.8708 178.9802 -0.6766 -0.2474 -179.8084 179.0833 -0.4776 -0.5408 179.6931 -179.9794 0.2545 -179.6677 0.0572 0.1633 179.8882 -179.6375 0.0209 0.0194 179.6778 -179.8045 0.4709 -0.2443 -179.9689 -179.8612 0.4806 -0.0948 -179.753 176.1751 -63.4753 54.95 -3.6781 116.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.43499999999983 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925619 0.000000 2.885065 2.882537 0.000000 8.689894 6.951040 7.038675 0.000000 6.405859 6.863892 8.482371 9.940705 0.000000 3.123411 4.044430 3.043757 6.544204 6.557968 0.000000 4.458910 4.482641 2.506800 5.550691 8.650718 2.310292 0.000000 2.862371 2.814382 2.861500 6.002211 6.002364 1.464578 2.785074 0.000000 4.265537 3.351122 3.426465 4.510719 6.700277 2.351199 2.600424 1.491493 0.000000 3.133875 3.347296 4.229012 6.742181 4.435711 2.420890 4.279493 1.566653 2.531790 0.000000 1.800125 1.810785 1.822804 6.959903 6.696834 2.406522 3.182266 1.609296 2.693757 2.583205 0.000000 5.354554 4.695890 4.644849 4.000029 6.730241 2.849803 3.159273 2.500170 1.394790 3.080256 3.965264 0.000000 3.827793 3.187572 4.927697 6.730034 4.000238 3.680024 5.226496 2.500063 3.036430 1.358796 3.194061 3.613419 0.000000 4.800312 3.078237 3.346029 4.000040 7.665890 3.474092 2.929198 2.500140 1.394998 3.606422 3.020613 2.416018 3.759944 0.000000 3.452712 4.527315 4.982979 7.665875 4.000037 2.602697 4.831520 2.500288 3.545509 1.358943 3.468131 3.760167 2.415972 4.784112 0.000000 6.632836 5.578373 5.555456 2.703369 7.718096 4.153810 3.875134 3.781832 2.415835 4.377338 5.104631 1.394772 4.670144 2.789667 5.101206 0.000000 4.686456 4.352886 6.227323 7.718029 2.703438 4.766428 6.525751 3.781940 4.337802 2.351224 4.438664 4.670320 1.394957 5.101163 2.789689 5.657890 0.000000 6.194283 4.306305 4.526222 2.703240 8.546368 4.604787 3.690195 3.782036 2.416178 4.762466 4.411372 2.789847 4.784560 1.394978 5.896876 2.415986 6.018561 0.000000 4.385553 5.411560 6.271196 8.546319 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2.792894 4.088851 6.339991 3.884598 4.896743 2.458280 4.655890 4.915343 2.825754 6.125291 1.411504 6.140378 2.457935 7.150592 0.000000 4.052667 5.095741 3.315360 6.636321 8.041552 1.426866 1.239366 2.599016 3.001129 3.745892 3.351696 3.323325 4.965288 3.904965 4.056068 4.373379 6.131576 4.838892 5.414527 0.000000 7.077594 5.576442 5.550047 1.821749 8.560231 5.076736 4.307254 4.360137 2.820464 5.048908 5.335111 2.420886 4.917197 2.430636 6.241110 1.408796 6.016147 1.404960 7.141627 5.015589 0.000000 5.086376 5.223513 6.945891 8.544254 1.821786 4.959078 7.054629 4.366400 5.096018 2.816082 5.122317 5.070604 2.425562 6.170117 2.427477 6.122305 1.407776 7.061607 1.407215 6.297005 7.027656 0.000000 4.639538 6.320621 4.427875 7.905904 8.511423 2.371135 2.466480 3.831319 4.441058 4.677847 4.482828 4.563048 6.011172 5.416356 4.544189 5.586869 7.005948 6.314686 5.785198 1.513830 6.369996 6.889146 0.000000 5.329517 5.177063 5.175399 4.955000 6.118954 2.817249 3.481267 2.664954 2.182227 2.742050 4.240865 1.095391 3.204663 3.431933 3.373263 2.160936 4.110695 3.911484 4.237394 3.255931 3.411387 4.535259 4.219147 0.000000 4.617450 2.993347 4.960133 5.797258 4.954943 4.142058 5.399449 2.770236 2.656532 2.183133 3.446384 3.098578 1.093576 3.164440 3.437401 3.900696 2.162359 3.944221 3.919183 5.217104 4.247806 3.413001 6.445465 3.397580 0.000000 4.610503 2.717148 2.691849 4.944544 8.287607 3.995462 3.743964 2.903612 2.188854 4.048732 2.759632 3.439684 4.196109 1.090946 5.360895 3.920849 5.564648 2.151926 6.494776 4.264955 3.406799 6.558259 5.754511 4.353315 3.531760 0.000000 3.058246 4.798731 4.902370 8.400211 4.962566 2.303132 4.635769 2.781081 4.083742 2.173136 3.511840 4.309863 3.431215 5.371280 1.091269 5.690325 3.919779 6.538355 2.169714 3.544240 6.653450 3.417454 3.734333 3.674970 4.341389 5.671085 0.000000 7.523490 6.658745 6.634464 2.927437 7.810939 5.021954 4.627554 4.687150 3.457611 4.960668 6.087063 2.179176 4.925930 3.923863 5.793302 1.093476 5.731940 3.444393 6.489950 4.992787 2.179470 6.449748 6.020534 2.496228 4.641151 5.014243 6.170611 0.000000 5.949221 4.871586 7.166554 7.588815 2.924775 5.827284 7.514005 4.750161 4.954948 3.452231 5.418902 4.977201 2.180693 5.638144 3.921916 5.687680 1.093412 6.269483 3.446852 7.077499 6.282416 2.178166 8.024117 4.830877 2.495749 6.014603 5.013176 6.074547 0.000000 7.014256 4.965996 4.943438 2.923967 9.571347 5.755974 4.836159 4.809306 3.446803 5.761424 5.148198 3.909730 5.590394 2.180142 7.112458 3.444084 6.816492 1.093590 8.118039 5.702532 2.174530 7.971073 7.181855 5.005051 4.707044 2.476075 7.512927 4.345282 7.016585 0.000000 4.859286 6.165603 7.142025 9.720577 2.923375 4.706291 6.988998 4.764244 5.849685 3.450875 5.476004 5.806062 3.919282 7.122091 2.181790 7.031796 3.446299 8.158858 1.093553 5.955680 8.104189 2.176578 6.065842 5.022229 5.012664 7.485074 2.508380 7.300965 4.346404 9.144806 0.000000 5.601230 7.144630 4.963812 8.014731 9.532351 3.326465 2.625045 4.702249 5.071723 5.662232 5.325534 5.104591 6.946668 5.899038 5.606971 5.927754 7.982723 6.636652 6.837837 2.146005 6.632200 7.914958 1.099450 4.844017 7.295095 6.254413 4.821058 6.290567 8.973399 7.438616 7.109271 0.000000 4.151741 6.258670 4.290665 8.775850 8.630996 2.651004 3.148518 4.082007 4.973286 4.885569 4.388900 5.321188 6.282449 5.901602 4.616558 6.449424 7.241217 6.946676 5.843950 2.154324 7.166758 7.034295 1.104028 4.996887 6.778229 6.063918 3.684953 6.965844 8.293203 7.766296 6.038523 1.801121 0.000000 4.989824 6.723672 5.237682 8.095107 7.928626 2.594290 3.197417 4.052805 4.692379 4.558895 4.946604 4.554919 5.868079 5.849097 4.185564 5.598348 6.694459 6.706700 5.267525 2.164041 6.581131 6.419779 1.103299 3.961975 6.431620 6.314266 3.353888 5.877737 7.724460 7.660912 5.431578 1.803798 1.779941 0.000000 0.1968890 0.1356531 0.1048814 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= 270 270 271 272 272 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79117 LenC2= 13528 LenP2D= 40747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3065.04289811300 -3062.93407462463 2.108823488364 -3064.83652746499 -1.902452840354 -3065.44213289333 -0.605605428337 -3065.45733142448 -0.015198531150 -3065.53335128225 -0.076019857774 -3065.53451158796 -0.001160305708 -3065.53616311542 -0.001651527462 -3065.53633991404 -0.000176798618 -3065.53647166136 -0.000131747322 -3065.53649200899 -0.000020347634 -3065.53649500574 -0.000002996748 -3065.53636292982 0.000132075917 -3065.53636415809 -0.000001228261 -3065.53636364718 0.000000510908 -3065.53636451886 -0.000000871681 -3065.53636453831 -0.000000019448 -3065.53636454117 -0.000000002861 -3065.53636454150 -0.000000000329 -3065.53636454162 -0.000000000120 -3065.53636454159 0.000000000030 -3065.53636454 21 3.057403884513e+03 -1.286949187769e+04 3.936823996664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.66002926e-01 -3.55332359e-01 4.59122092e-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 17 17 17 17 17 8 8 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 0.022587496 -0.007466446 0.008555033 0.011216498 0.010567366 -0.029009156 -0.007920564 -0.029017574 -0.033580335 -0.034752399 0.030121491 0.001408888 0.040160557 0.020768659 0.003007170 0.038602588 0.007792132 -0.002254124 -0.035625826 0.022385993 0.011584502 0.031315312 -0.005764314 0.002328666 -0.001598243 -0.000312106 -0.031836793 -0.077159536 -0.043719238 -0.004109791 -0.013095591 0.020481482 0.005120237 0.004908828 0.005312367 0.005861330 0.018463459 0.031616676 -0.018704626 -0.017552592 0.012633670 -0.001612602 0.034353689 -0.002063924 0.027145559 0.001888219 0.004316599 0.010427037 0.003309620 0.011864691 -0.013270901 -0.005315368 0.001479789 -0.006212715 0.010725032 -0.002378103 0.012570968 -0.020765626 -0.040760260 0.045621896 0.021833602 -0.018392806 -0.001934126 -0.024618015 -0.014014984 -0.001813300 -0.008281418 -0.006952043 0.004453854 0.004436941 -0.001570885 0.003170275 -0.005797534 -0.001174681 -0.002957888 0.006340285 -0.007368409 -0.003927470 -0.007406041 -0.003990987 -0.000651165 -0.002203090 0.003686424 0.003455967 0.003648104 0.003877455 -0.002534248 -0.004461809 0.001445722 -0.002985968 0.005012066 0.000676066 0.003194945 -0.004476372 -0.001445403 0.001553653 0.007185596 -0.001628011 0.000578646 0.005042133 -0.001006409 0.007356582 0.077159536 0.018088810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3065.60904373472 -3065.60905197439 -0.000008239665 -3065.60905121601 0.000000758375 -3065.60905206031 -0.000000844300 -3065.60905208271 -0.000000022394 -3065.60905208369 -0.000000000981 -3065.60905208401 -0.000000000322 -3065.60905208403 -0.000000000016 -3065.60905208 8 3.055405428917e+03 -1.270322814245e+04 3.854965540475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.03255 -0.07848 -0.66412 0.29549 0.01711 -0.32019 -0.01861 -1.02320 1.53214 -0.97899 0.46970 -0.82918 -0.44262 0.01380 0.36517 0.18310 -0.28496 -0.14096 0.01532 0.08213 -0.16478 0.07291 -0.14894 0.10607 -0.12720 -0.19906 0.21255 0.01171 0.00214 0.00037 0.00306 -0.01044 0.01247 0.00208 0.00222 -0.00344 -0.01135 0.00263 -0.00182 -0.00930 0.00077 0.00935 -0.00338 0.00746 0.00028 -0.01371 -0.01667 -0.03980 0.04204 -0.08862 0.01245 0.02120 0.02389 0.00109 -0.01381 -0.12188 0.04533 0.00659 0.00806 0.00152 0.00415 -0.00129 -0.00324 -0.00753 -0.02460 -0.00058 0.00172 0.00002 -0.00244 -0.00382 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74388 1.22395 0.97520 1.01019 1.09774 0.90235 1.78988 1.79355 1.80310 0.22853 0.22817 0.22699 0.75739 0.80502 0.93117 0.66598 0.75907 0.92689 0.74388 1.22395 0.97519 1.01026 1.09694 0.90656 1.80236 1.79711 1.78705 0.22710 0.22756 0.22886 0.92119 0.85328 0.72015 0.91140 0.80383 0.64559 0.74388 1.22395 0.97531 1.01003 1.09794 0.90729 1.78803 1.79582 1.80262 0.22858 0.22786 0.22697 0.73467 0.83523 0.92554 0.61729 0.79774 0.92325 0.74383 1.22402 0.97462 1.01033 1.08877 0.92700 1.79177 1.79261 1.80312 0.22833 0.22832 0.22732 0.78181 0.79189 0.92767 0.75923 0.77865 0.96771 0.74383 1.22402 0.97464 1.01031 1.08889 0.92738 1.78714 1.79802 1.80232 0.22857 0.22775 0.22763 0.72417 0.86237 0.91481 0.66596 0.87314 0.96505 1.13242 0.85923 0.94529 0.92448 1.15007 1.16099 1.09806 0.31506 0.37686 0.32942 1.13255 0.85908 0.98061 0.85933 1.08703 1.11681 1.16866 0.24033 0.36916 0.37435 1.17456 0.81358 0.73715 0.56621 0.92978 0.81500 0.72993 0.07087 -0.02044 -0.04476 1.17435 0.81388 0.74779 0.43214 0.85079 0.83575 0.90886 -0.05138 0.02802 -0.18131 1.17436 0.81391 0.74762 0.43104 0.85953 0.87951 0.85240 -0.08506 -0.09484 0.05961 1.17498 0.81348 0.71184 1.07415 0.74053 0.78565 0.81221 0.24361 0.21385 0.19787 1.17437 0.81397 0.75273 0.54528 0.87668 0.84070 0.89988 0.14881 0.09262 0.17277 1.17439 0.81396 0.75590 0.54493 0.90950 0.87550 0.82630 0.10317 0.09990 0.23474 1.17437 0.81396 0.75334 0.57483 0.84477 0.85368 0.91707 0.08446 0.16723 0.20589 1.17439 0.81397 0.75542 0.55467 0.87758 0.90938 0.82249 0.01433 0.22293 0.19694 1.17436 0.81406 0.75146 0.54234 0.85378 0.86453 0.90402 0.04086 0.16768 0.11443 1.17437 0.81407 0.75226 0.53193 0.88153 0.91007 0.83016 -0.00411 0.18914 0.13684 1.17437 0.81406 0.75261 0.53561 0.87774 0.84390 0.89858 0.17694 0.08055 0.06811 1.17437 0.81407 0.75141 0.53247 0.91006 0.86927 0.84150 0.13029 -0.00358 0.18583 1.17472 0.81399 0.81684 0.23244 0.80792 0.78686 0.81889 0.07027 0.10030 0.07589 1.17452 0.81396 0.75095 0.66650 0.79845 0.79744 0.93342 0.06281 0.08847 0.03542 1.17452 0.81396 0.75208 0.66204 0.78136 0.87643 0.86975 0.00507 0.04152 0.14292 1.17417 0.81431 0.72696 0.72002 0.95432 0.90319 0.88849 0.22368 0.17926 0.16773 0.51421 0.22340 0.51372 0.21500 0.51366 0.21769 0.51190 0.20385 0.51146 0.23083 0.51100 0.22916 0.51117 0.23223 0.51131 0.23088 0.50449 0.24463 0.50189 0.24142 0.50317 0.24818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl Cl Cl O O 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 0.130946 0.117733 0.138006 -0.047008 -0.046025 -0.291868 -0.187915 0.228121 0.441110 0.361921 -0.768168 -0.317805 -0.338295 -0.389615 -0.342125 -0.227524 -0.216261 -0.222482 -0.205685 0.301880 -0.121934 -0.119650 -0.752133 0.262382 0.271279 0.268658 0.284258 0.257713 0.259845 0.256599 0.257813 0.250877 0.256694 0.248656 0.00000 3.89197722e-01 -4.28892494e-01 6.82383543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9892 -1.0901 1.7344 2.2749 -185.8527 -166.0487 -157.3892 -1.5408 4.8117 -9.9273 -16.0892 3.7148 12.3743 -1.5408 4.8117 -9.9273 -27.7386 -8.7893 146.5284 3.3787 -28.2943 28.2190 -26.3969 5.6774 65.8304 -13.1332 -7608.5725 -4284.4317 -2075.3776 34.8855 3.7120 204.5208 -298.2199 -99.1198 -281.9533 -2018.2887 -1496.0151 -1022.2501 -114.1956 -81.5386 36.3644 0 -3065.6090521 9.096E-9 2.976E-5 -11.9619067,2.7618972,9.2000096,-1.14556,3.5773452,-7.3806951 C01 [X(C16H11Cl5O2)] 0.3891977 -0.4288925 0.6823835 @ -0.000002928 -0.000003847 -0.000019223 -0.000001833 -0.000022528 0.000015958 -0.000032658 -0.000013229 -0.000014203 0.000057953 -0.000026921 0.000006031 -0.000035511 -0.000045984 -0.000007374 0.000025559 0.000065559 -0.000100378 -0.000009254 0.000019066 -0.000016943 0.000003888 -0.000084410 0.000039232 0.000012263 -0.000007100 0.000066156 -0.000010531 0.000020413 -0.000015242 0.000009185 0.000061543 -0.000000103 0.000001694 -0.000000704 -0.000012085 0.000027126 0.000014273 -0.000002149 -0.000033070 0.000042222 -0.000034902 0.000031823 -0.000002193 0.000008728 0.000021903 -0.000005262 -0.000004991 -0.000011890 -0.000019012 0.000001279 0.000032378 -0.000014163 0.000003299 -0.000018422 -0.000026494 -0.000015189 -0.000070661 -0.000054764 0.000067610 -0.000065513 0.000086470 0.000027461 0.000084442 0.000033210 0.000013072 -0.000009390 0.000015357 -0.000008209 0.000000824 -0.000004731 0.000009694 0.000005978 0.000002494 -0.000004722 -0.000003977 0.000005677 0.000016108 -0.000004326 -0.000016557 -0.000011992 0.000009298 0.000000533 0.000013612 0.000005654 -0.000008090 -0.000000703 -0.000000909 0.000022412 0.000010445 -0.000001354 -0.000018229 -0.000001592 -0.000005939 -0.000002020 -0.000009448 -0.000010070 -0.000003172 -0.000008273 -0.000001733 -0.000009817 -0.000010964 401.43499999999983 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000145698 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.43499999999983 0 1 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24805.inp" -scrdir="/scratch/" chk=000145698-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 35 35 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000422 0.000097 0.117143 0.023497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2727.2480550358 292 656 292 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.43499999999983 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004299 0.000000 2.987516 3.022203 0.000000 8.888834 7.223118 7.193562 0.000000 6.677972 6.820017 8.728982 9.935468 0.000000 3.012719 4.146486 3.183027 6.839359 6.723015 0.000000 4.779017 5.217177 3.199396 5.811008 8.832095 2.373018 0.000000 2.845172 2.864459 2.881404 6.181253 6.188176 1.503196 3.018814 0.000000 4.289793 3.397243 3.381401 4.642211 6.860215 2.520285 2.841520 1.544174 0.000000 3.164590 3.263718 4.256708 6.803121 4.637866 2.406920 4.377346 1.550376 2.532811 0.000000 1.866216 1.871754 1.864954 7.121318 6.885996 2.440469 3.676309 1.586873 2.663608 2.564666 0.000000 5.347286 4.691951 4.680109 4.099790 6.712626 3.018510 3.199238 2.508057 1.420932 2.973045 3.938159 0.000000 4.170436 3.302243 5.091510 6.532374 4.103563 3.726989 5.393128 2.570217 2.943770 1.417648 3.380863 3.254260 0.000000 4.939653 3.316560 3.298592 4.108767 7.893042 3.676235 3.361007 2.634228 1.413046 3.697628 3.094863 2.437259 3.816131 0.000000 3.274025 4.344652 5.067416 7.967035 4.105544 2.694358 4.982232 2.583837 3.756214 1.416293 3.426692 3.956359 2.441875 5.020218 0.000000 6.671487 5.651369 5.628614 2.794132 7.630674 4.341312 3.936789 3.830258 2.465359 4.294467 5.126974 1.406746 4.294496 2.830393 5.301600 0.000000 5.040074 4.387854 6.408266 7.489557 2.792671 4.837754 6.671915 3.875629 4.303446 2.459997 4.618509 4.372141 1.410395 5.178867 2.828516 5.295998 0.000000 6.349761 4.562285 4.540750 2.792710 8.689141 4.828428 4.076184 3.914381 2.456387 4.825632 4.507972 2.816148 4.731069 1.413118 6.141476 2.454839 5.977179 0.000000 4.328730 5.227542 6.392090 8.771834 2.792893 4.088851 6.339992 3.884598 4.896743 2.458280 4.655891 4.915344 2.825753 6.125291 1.411505 6.140378 2.457935 7.150592 0.000000 4.052667 5.095742 3.315360 6.636321 8.041552 1.426865 1.239366 2.599017 3.001129 3.745892 3.351697 3.323325 4.965288 3.904965 4.056068 4.373379 6.131577 4.838892 5.414527 0.000000 7.077593 5.576442 5.550047 1.821750 8.560231 5.076735 4.307254 4.360137 2.820464 5.048907 5.335111 2.420885 4.917196 2.430636 6.241110 1.408796 6.016147 1.404960 7.141627 5.015588 0.000000 5.086376 5.223513 6.945891 8.544254 1.821786 4.959078 7.054629 4.366400 5.096018 2.816082 5.122317 5.070604 2.425562 6.170117 2.427477 6.122305 1.407776 7.061608 1.407214 6.297006 7.027656 0.000000 4.639538 6.320622 4.427876 7.905905 8.511422 2.371135 2.466481 3.831319 4.441058 4.677847 4.482828 4.563048 6.011171 5.416356 4.544188 5.586869 7.005948 6.314687 5.785198 1.513830 6.369996 6.889146 0.000000 5.329517 5.177064 5.175400 4.955000 6.118954 2.817249 3.481267 2.664954 2.182227 2.742050 4.240865 1.095391 3.204664 3.431933 3.373263 2.160936 4.110695 3.911485 4.237394 3.255931 3.411387 4.535259 4.219147 0.000000 4.617450 2.993347 4.960133 5.797258 4.954943 4.142058 5.399449 2.770235 2.656531 2.183133 3.446384 3.098578 1.093576 3.164439 3.437401 3.900695 2.162360 3.944220 3.919183 5.217103 4.247805 3.413001 6.445465 3.397580 0.000000 4.610502 2.717148 2.691848 4.944545 8.287606 3.995461 3.743964 2.903612 2.188854 4.048732 2.759632 3.439685 4.196109 1.090946 5.360895 3.920849 5.564648 2.151927 6.494776 4.264955 3.406799 6.558259 5.754511 4.353316 3.531760 0.000000 3.058245 4.798731 4.902371 8.400211 4.962565 2.303132 4.635769 2.781081 4.083741 2.173135 3.511840 4.309863 3.431213 5.371279 1.091268 5.690324 3.919778 6.538354 2.169714 3.544240 6.653449 3.417454 3.734333 3.674970 4.341388 5.671085 0.000000 7.523490 6.658745 6.634464 2.927437 7.810939 5.021953 4.627554 4.687151 3.457611 4.960667 6.087063 2.179175 4.925930 3.923863 5.793301 1.093476 5.731940 3.444393 6.489950 4.992786 2.179469 6.449748 6.020534 2.496228 4.641150 5.014242 6.170610 0.000000 5.949222 4.871585 7.166554 7.588815 2.924775 5.827284 7.514005 4.750161 4.954948 3.452232 5.418903 4.977201 2.180693 5.638144 3.921916 5.687680 1.093412 6.269483 3.446852 7.077499 6.282416 2.178166 8.024117 4.830877 2.495750 6.014603 5.013176 6.074547 0.000000 7.014256 4.965996 4.943438 2.923968 9.571346 5.755973 4.836159 4.809306 3.446803 5.761423 5.148197 3.909730 5.590393 2.180142 7.112458 3.444084 6.816492 1.093589 8.118039 5.702531 2.174530 7.971073 7.181855 5.005051 4.707044 2.476074 7.512926 4.345282 7.016585 0.000000 4.859286 6.165603 7.142025 9.720576 2.923375 4.706290 6.988998 4.764243 5.849684 3.450875 5.476004 5.806062 3.919281 7.122091 2.181789 7.031795 3.446298 8.158858 1.093553 5.955680 8.104188 2.176578 6.065842 5.022229 5.012663 7.485073 2.508379 7.300965 4.346405 9.144805 0.000000 5.601231 7.144632 4.963813 8.014732 9.532351 3.326465 2.625046 4.702250 5.071723 5.662233 5.325535 5.104592 6.946668 5.899039 5.606971 5.927755 7.982724 6.636653 6.837838 2.146005 6.632200 7.914959 1.099450 4.844017 7.295095 6.254414 4.821058 6.290567 8.973399 7.438616 7.109271 0.000000 4.151740 6.258670 4.290665 8.775851 8.630996 2.651004 3.148518 4.082007 4.973286 4.885569 4.388901 5.321188 6.282449 5.901601 4.616557 6.449424 7.241217 6.946677 5.843950 2.154324 7.166757 7.034295 1.104029 4.996887 6.778229 6.063918 3.684953 6.965844 8.293203 7.766295 6.038522 1.801122 0.000000 4.989823 6.723673 5.237683 8.095107 7.928625 2.594290 3.197418 4.052806 4.692378 4.558894 4.946604 4.554919 5.868079 5.849096 4.185563 5.598348 6.694458 6.706700 5.267525 2.164041 6.581130 6.419779 1.103298 3.961974 6.431620 6.314266 3.353888 5.877737 7.724460 7.660911 5.431577 1.803798 1.779942 0.000000 C16H11Cl5O2 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 0 401.43499999999983 AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,20,9,10,21,22,8,11,4,5,1,2,3,7,6/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:34ClClClClClOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s1s2s3s8;s9;s10;s9;s10;s12;s13;s14;s15;s6s7;s4s16s18;s5s17s19;s20;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1968890 0.1356531 0.1048814 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79117 LenC2= 13528 LenP2D= 40747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3065.17669468565 -3063.05924181916 2.117452866490 -3064.93061353746 -1.871371718301 -3065.53272714515 -0.602113607691 -3065.53241276595 0.000314379206 -3065.58123191910 -0.048819153149 -3065.60447692564 -0.023245006541 -3065.60855491525 -0.004077989615 -3065.60869929584 -0.000144380589 -3065.60874227889 -0.000042983052 -3065.60874782478 -0.000005545889 -3065.60894813223 -0.000200307451 -3065.60894881976 -0.000000687523 -3065.60894820263 0.000000617127 -3065.60894922567 -0.000001023040 -3065.60894931027 -0.000000084601 -3065.60894931300 -0.000000002725 -3065.60894931311 -0.000000000118 -3065.60894931319 -0.000000000075 -3065.60894931324 -0.000000000054 -3065.60894931 20 3.055405747017e+03 -1.270322853044e+04 3.854965779070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855149. IVT= 278386 IEndB= 278386 NGot= 939524096 MDV= 24245680 LenX= 24245680 LenY= 24159975 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927587194. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.14D+02 6.18D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.57D+02 1.46D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 8.05D-01 9.71D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.03D-03 3.20D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 95 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.65D-07 3.98D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.48D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.30D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 529 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.996 1.218 219.022 20.535 -15.616 180.109 517.602 -0.101 393.978 70.121 -37.591 350.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4400.900S 2017-07-21T15:08:44.000+02:00 -100.73562 -100.73305 -100.73036 -100.71285 -100.70974 -18.82648 -18.78098 -10.09625 -10.05178 -10.03810 -9.98196 -9.97837 -9.94777 -9.94736 -9.93408 -9.93368 -9.93361 -9.93184 -9.93150 -9.93081 -9.93058 -9.93010 -9.92236 -9.21449 -9.21193 -9.20918 -9.19185 -9.18875 -7.04103 -7.03860 -7.03599 -7.02617 -7.02606 -7.02374 -7.02322 -7.02069 -7.02066 -7.01761 -7.01451 -7.00395 -7.00348 -7.00084 -7.00039 -1.02282 -0.95903 -0.86914 -0.82547 -0.82099 -0.78953 -0.77561 -0.77442 -0.76849 -0.73997 -0.70598 -0.70289 -0.69623 -0.68234 -0.65300 -0.59236 -0.58510 -0.56953 -0.55931 -0.55566 -0.51815 -0.49581 -0.48006 -0.45600 -0.44938 -0.44281 -0.43857 -0.43236 -0.42819 -0.42586 -0.42407 -0.41858 -0.40760 -0.40133 -0.39824 -0.39270 -0.37549 -0.36680 -0.36139 -0.35534 -0.35170 -0.34368 -0.33937 -0.33465 -0.32287 -0.31645 -0.31315 -0.30615 -0.30287 -0.29715 -0.29019 -0.28356 -0.27848 -0.27715 -0.27527 -0.27345 -0.25285 -0.24858 -0.24713 -0.23598 -0.22330 -0.10390 -0.07908 -0.07079 -0.06870 -0.06541 -0.05741 -0.05499 -0.04565 -0.02326 -0.02019 0.03656 0.06669 0.06973 0.08053 0.08697 0.09760 0.10632 0.11605 0.12357 0.12980 0.13567 0.13688 0.14358 0.14672 0.15150 0.15595 0.16108 0.16815 0.17058 0.18083 0.20129 0.20613 0.21427 0.22730 0.23138 0.23370 0.24158 0.25299 0.26277 0.27715 0.27832 0.28851 0.29151 0.29271 0.30331 0.30850 0.31626 0.31883 0.32570 0.33561 0.33795 0.34114 0.34794 0.34869 0.35444 0.36370 0.37163 0.37693 0.38522 0.38926 0.39344 0.39692 0.40543 0.41606 0.41769 0.42465 0.44124 0.44190 0.45048 0.45336 0.46087 0.46735 0.48365 0.49039 0.50045 0.50615 0.51595 0.54122 0.55551 0.56030 0.57749 0.58567 0.59463 0.60240 0.60977 0.61965 0.62431 0.62767 0.63477 0.64337 0.65855 0.66866 0.67417 0.68157 0.68670 0.68990 0.70757 0.71741 0.73147 0.73624 0.74087 0.75437 0.75828 0.77750 0.78492 0.79217 0.80480 0.82474 0.84877 0.85345 0.86855 0.87983 0.89413 0.90783 0.92357 0.92915 0.94641 0.95947 0.96373 0.97117 0.98961 0.99897 1.00552 1.03499 1.04143 1.05003 1.06087 1.09117 1.09649 1.10386 1.11505 1.13999 1.16213 1.18855 1.21931 1.23748 1.26746 1.29185 1.32665 1.38195 1.43720 1.46751 1.49611 1.69027 1.79649 5.85159 5.86458 5.86593 5.86885 5.87542 5.89267 5.89699 5.89896 5.90035 5.90218 5.90546 5.90920 5.92396 5.93069 5.93917 8.64347 8.76903 8.78502 8.80111 8.80818 22.25924 22.34605 22.35823 22.45238 22.52368 22.53560 22.55256 22.55668 22.59631 22.62162 22.63438 22.67197 22.68447 22.69250 22.76125 22.76419 41.52036 41.54915 217.52755 217.66044 217.67847 217.70318 217.71068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl Cl Cl O O 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 0.130804 0.117669 0.137728 -0.047068 -0.045989 -0.292017 -0.187969 0.228630 0.441166 0.361648 -0.767817 -0.318001 -0.338092 -0.389791 -0.342102 -0.227505 -0.216242 -0.222549 -0.205661 0.302080 -0.121832 -0.119747 -0.752099 0.262453 0.271206 0.268621 0.284303 0.257699 0.259835 0.256636 0.257811 0.250861 0.256672 0.248657 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C 0.130804 0.117669 0.137728 -0.047068 -0.045989 -0.292017 -0.187969 0.228630 0.441166 0.361648 -0.767817 -0.055549 -0.066886 -0.121169 -0.057799 0.030195 0.043593 0.034088 0.052150 0.302080 -0.121832 -0.119747 0.004092 0.00000 4.43595217e-01 -2.67672273e-01 7.29580373e-01 2.84995956e+02 1.21778062e+00 2.19022018e+02 2.05348003e+01 -1.56155450e+01 1.80108639e+02 -7.6191 -0.0015 0.0013 0.0016 4.0724 4.4714 30.6911 31.4537 38.3343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6644 31.4389 38.2328 47.2942 58.5319 71.6688 82.5900 88.2674 99.4663 109.8100 144.4329 147.9070 180.4483 182.3071 196.2996 202.8577 230.5582 240.0279 258.3798 274.6108 286.6450 311.4156 322.3473 346.2417 353.9198 369.2263 406.8224 412.7918 423.7737 444.7543 485.9283 518.1569 530.8472 548.1094 616.4642 624.4553 634.3225 660.9568 672.7904 710.4149 715.1050 723.6907 728.3050 751.4258 803.3607 824.2013 832.4530 837.9003 850.3064 916.9277 932.2751 955.3384 959.7695 967.5492 976.4718 982.3513 992.9032 1001.9203 1004.1691 1038.5254 1076.1950 1080.5287 1114.7170 1125.4104 1149.0169 1169.9152 1190.0346 1201.1262 1204.0197 1295.3355 1307.6281 1365.7837 1371.8774 1379.6856 1391.2825 1399.8722 1451.6042 1452.3682 1472.7103 1480.0790 1582.9275 1586.2686 1595.1829 1600.9290 1687.0096 3008.2374 3098.0923 3140.1071 3143.6622 3156.1976 3165.5743 3165.8788 3172.9915 3176.8125 3193.3633 3194.8492 10.8178 7.5863 2.2968 7.0867 6.4736 1.6274 3.2304 5.7347 12.7833 10.3929 9.1754 8.5878 20.4629 15.5598 17.2184 11.8690 11.1191 6.7878 13.7560 26.5005 12.9191 5.8709 4.8720 5.7553 5.2265 16.7608 2.8933 2.9539 9.2603 6.9526 3.9307 3.5600 3.7230 3.1194 7.4162 6.9868 8.1185 6.5988 6.6074 6.8659 8.5653 4.4417 6.0710 5.0423 2.0618 1.2760 1.3360 1.5121 2.9663 9.0041 3.8376 1.5292 1.5144 1.3767 1.4396 2.2709 4.7175 4.0607 3.9827 1.6557 2.7819 2.7090 1.3615 1.4051 2.8049 3.7346 1.1422 2.5486 1.4278 1.2509 1.2808 6.3237 5.6047 1.2296 3.7869 3.2333 1.0482 1.0542 2.3008 2.2677 7.7099 7.5287 6.2933 6.0942 10.5112 1.0364 1.0975 1.0893 1.1012 1.0887 1.0905 1.0904 1.0958 1.0968 1.0951 1.0949 0.0060 0.0044 0.0020 0.0093 0.0131 0.0049 0.0130 0.0263 0.0745 0.0738 0.1128 0.1107 0.3926 0.3047 0.3909 0.2878 0.3482 0.2304 0.5411 1.1774 0.6254 0.3355 0.2983 0.4065 0.3857 1.3463 0.2821 0.2966 0.9798 0.8103 0.5468 0.5632 0.6181 0.5522 1.6605 1.6052 1.9246 1.6985 1.7621 2.0416 2.5807 1.3706 1.8973 1.6775 0.7840 0.5107 0.5455 0.6255 1.2636 4.4603 1.9652 0.8223 0.8219 0.7593 0.8087 1.2912 2.7402 2.4017 2.3662 1.0521 1.8984 1.8635 0.9968 1.0485 2.1818 3.0116 0.9531 2.1664 1.2196 1.2366 1.2903 6.9500 6.2149 1.3790 4.3189 3.7331 1.3013 1.3102 2.9401 2.9269 11.3820 11.1616 9.4352 9.2026 17.6254 5.5259 6.2067 6.3280 6.4119 6.3900 6.4385 6.4392 6.5004 6.5214 6.5795 6.5844 0.0878 0.5798 2.2085 0.7444 0.4041 0.4551 0.1894 0.4577 0.2569 1.2544 0.5985 0.5822 0.5777 1.1285 0.4445 0.9922 1.0329 2.0741 1.2051 0.2574 1.3005 1.0418 2.8662 5.0566 2.9698 0.9442 0.1099 0.5303 25.2055 17.7484 13.4140 14.3013 49.6277 2.4067 2.3453 3.4063 0.8324 32.7861 15.5871 97.8596 68.3353 6.0111 51.4960 83.2423 20.4392 2.0778 6.8220 21.7776 135.0445 109.3960 100.6374 25.0560 13.6224 0.6467 3.6550 39.0892 14.6163 29.8515 44.8363 7.6672 43.4764 50.0165 10.3559 10.0291 258.1256 67.3370 4.3559 7.9251 8.8038 0.9390 0.3414 1.3703 1.4704 53.1581 10.9813 9.1756 20.7596 21.9223 80.9726 67.2079 2.3771 12.4845 39.3622 17.5034 190.3306 1.5001 4.9301 4.1762 8.6704 2.3292 1.8443 1.4941 2.2457 1.7742 0.6471 0.9227 17 17 17 17 17 8 8 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 -0.09 -0.14 0.07 0.08 -0.07 0.03 -0.09 0.02 -0.04 0.19 0.17 -0.06 -0.18 0.20 -0.01 0.04 -0.05 0.02 0.06 -0.13 0.04 0.00 -0.06 0.01 0.00 -0.06 0.04 -0.02 -0.03 -0.02 -0.02 -0.06 0.02 -0.04 -0.13 0.11 -0.10 0.01 0.02 0.08 0.06 -0.04 0.03 -0.02 -0.08 0.01 -0.07 0.09 -0.15 0.07 0.01 0.13 0.12 -0.07 -0.01 0.04 -0.08 0.07 -0.11 0.02 0.10 0.06 -0.01 -0.10 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