Gaussian 09 GINC-KIMIK2026 CBGUSER 000250769 EM64L-G09RevD.01 10-Feb-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 275.66699999999986 0 1 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000250769.chk nprocshared=4 mem=7GB #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 000250769 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 3 4 7 5 8 6 9 6 10 11 16 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 17 18 19 20 31 21 32 21 33 34 1.7237 1.4896 1.4863 1.3399 1.4336 1.3843 1.4366 1.3841 1.4723 1.3842 1.3837 1.4683 1.0975 1.4096 1.0875 1.41 1.0889 1.4091 1.087 1.4092 1.087 1.3927 1.0891 1.392 1.0891 1.0891 1.089 1.4041 1.4047 1.3959 1.3971 1.0906 1.3978 1.0899 1.3997 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 16 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 7 7 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 16 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 105.2978 124.6038 130.0968 109.2994 130.3324 120.3663 109.1035 130.9538 119.9314 108.0076 120.8156 131.1751 108.2648 121.0326 130.6966 126.2896 120.315 113.395 118.5413 121.3509 120.1076 118.7776 121.4027 119.8174 118.3684 121.211 120.4206 118.402 121.1918 120.4057 120.9869 119.1069 119.9063 121.0608 119.015 119.9239 120.9212 119.1668 119.912 120.7836 119.2089 120.0068 120.2831 121.3998 118.2673 118.9025 119.0905 122.007 120.2875 119.3762 120.3362 118.8366 120.4037 120.7595 120.4351 119.7238 119.8411 120.1628 119.7786 120.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 7 7 18 18 7 7 17 17 1 1 16 16 16 16 31 31 17 17 32 32 18 18 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 5 8 6 9 6 9 16 22 16 22 6 10 6 10 12 23 12 23 5 11 5 11 13 24 13 24 4 11 4 11 14 25 14 25 15 26 15 26 17 18 17 18 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 1.6331 -178.876 -177.9423 1.5486 -1.5554 177.1858 177.9878 -3.2711 176.9231 -3.3023 -2.5415 177.2331 -1.1113 179.3121 179.3385 -0.2382 -179.294 0.8504 0.1492 -179.7064 0.924 -179.8704 -177.979 1.2266 -179.7665 -0.3199 -1.1392 178.3074 0.1168 -178.9854 179.6337 0.5316 0.1333 -179.952 -179.3318 0.5829 -0.4419 179.8053 178.5631 -1.1897 114.7442 -67.8688 -65.0438 112.3433 0.0354 -179.9279 179.8929 -0.0705 0.322 -179.8482 -179.1336 0.6962 0.0522 179.9654 -179.8632 0.05 -0.3893 179.9262 179.3655 -0.319 -0.1395 179.948 179.8235 -0.089 0.4611 -179.8569 -179.3672 0.3148 -1.7888 178.2037 -179.2566 0.7359 -177.8612 2.1845 -0.4231 179.6227 179.4369 -0.4221 -0.5556 179.5854 -0.0514 179.8861 179.9024 -0.1601 0.0578 -179.8209 179.9162 0.0376 0.2397 -179.882 -179.6977 0.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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= 12246 NPrTT= 62607 LenC2= 10847 LenP2D= 35124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.34D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00574 0.01222 0.01507 0.01644 0.01730 0.01754 0.01791 0.01829 0.02009 0.02033 0.02035 0.02050 0.02076 0.02079 0.02085 0.02085 0.02089 0.02103 0.02108 0.02109 0.02113 0.02121 0.02131 0.02133 0.02153 0.02172 0.02190 0.02190 0.02215 0.02682 0.04288 0.13422 0.15563 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16030 0.16045 0.17095 0.21942 0.22000 0.22003 0.22568 0.22626 0.22723 0.23196 0.24309 0.24512 0.24608 0.24953 0.24956 0.25272 0.26617 0.30819 0.32208 0.33967 0.34656 0.34755 0.34819 0.34869 0.34879 0.34906 0.34917 0.34921 0.34929 0.35021 0.35104 0.35142 0.35164 0.35517 0.36118 0.38148 0.40909 0.41428 0.41539 0.41688 0.41960 0.43245 0.44558 0.44965 0.45328 0.45699 0.45872 0.46182 0.46880 0.46988 0.47877 0.49095 0.50739 0.59753 RFO step: Lambda=-9.87255642D-08. 1 2 0.00120647 0.00000084 0.00000045 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45946 2.82042 2.82352 2.60109 2.70315 2.66363 2.71658 2.66947 2.78733 2.66244 2.66173 2.78233 2.07655 2.67562 2.07078 2.67567 2.06525 2.67553 2.07032 2.67425 2.07040 2.68002 2.07033 2.67771 2.07035 2.07055 2.07069 2.68874 2.69898 2.65750 2.66168 2.06808 2.67057 2.06664 2.67434 2.06936 2.06911 1.84161 2.13773 2.30321 1.90688 2.27831 2.09767 1.89379 2.30396 2.08298 1.88549 2.10846 2.28920 1.89637 2.11356 2.27263 2.26937 2.02762 1.98588 2.07695 2.11693 2.08930 2.08388 2.11404 2.08513 2.07261 2.11286 2.09771 2.07580 2.10855 2.09874 2.10596 2.08958 2.08765 2.10908 2.08566 2.08844 2.10468 2.09160 2.08691 2.10037 2.09286 2.08987 2.12139 2.13094 2.02617 2.08308 2.04949 2.15052 2.12514 2.06322 2.09415 2.07744 2.09456 2.11118 2.09763 2.08898 2.09649 2.08909 2.08830 2.10574 0.03426 -3.13515 3.14156 -0.02786 -0.02473 3.03896 -3.12741 -0.06373 2.97665 -0.13627 -0.20940 2.96087 -0.03079 3.11924 3.13527 0.00211 -3.11937 0.02213 -0.00816 3.13334 0.00679 3.11422 -3.06841 0.03902 -3.08735 0.03620 -0.03052 3.09302 0.01491 -3.08838 -3.13631 0.04359 0.00389 -3.13887 -3.12705 0.01338 -0.01680 3.13902 3.08241 -0.04496 2.54580 -0.70368 -0.62392 2.40979 0.00831 -3.13510 -3.13319 0.00658 0.00090 3.13944 -3.12294 0.01559 -0.00377 3.13885 3.13898 -0.00158 -0.01338 -3.14097 3.11407 -0.01352 -0.00235 3.13822 3.14106 -0.00156 0.02159 -3.13398 -3.11694 0.01068 -0.08694 3.06948 -3.12678 0.02964 -3.06226 0.03968 -0.02302 3.07891 3.14015 -0.00054 -0.01600 3.12648 0.00339 3.13104 -3.09785 0.02980 -0.00543 -3.13648 3.13526 0.00421 0.01148 -3.14076 -3.11611 0.01483 0.00003 -0.00003 -0.00001 0.00005 -0.00002 0.00004 -0.00004 0.00005 -0.00002 0.00005 0.00005 -0.00004 -0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00007 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00023 0.00014 -0.00001 -0.00010 -0.00026 -0.00009 0.00002 0.00018 0.00031 0.00016 -0.00001 -0.00016 -0.00012 -0.00009 -0.00004 -0.00001 0.00011 0.00004 0.00001 -0.00006 0.00019 0.00012 0.00005 -0.00002 -0.00019 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-0.00014 -0.00036 -0.00013 0.00034 -0.00001 0.00034 0.00000 -0.00036 -0.00046 -0.00036 -0.00046 0.00026 0.00024 0.00005 0.00004 -0.00028 -0.00016 -0.00003 0.00009 -0.00019 -0.00017 0.00010 0.00012 0.00030 0.00015 -0.00007 -0.00022 -0.00004 -0.00007 -0.00002 -0.00005 -0.00002 0.00003 -0.00004 0.00000 -0.00006 -0.00009 -0.00003 -0.00006 0.00213 0.00189 0.00223 0.00198 0.00001 0.00006 -0.00011 -0.00007 -0.00004 -0.00005 0.00011 0.00010 0.00000 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00010 0.00009 0.00011 0.00010 -0.00016 -0.00005 0.00007 0.00018 0.00006 0.00014 -0.00018 -0.00010 0.00008 -0.00002 -0.00003 -0.00013 0.00002 0.00014 -0.00005 0.00007 -0.00013 -0.00006 -0.00003 0.00004 0.00014 0.00007 0.00002 -0.00005 3.45968 2.82033 2.82351 2.60126 2.70307 2.66375 2.71650 2.66962 2.78725 2.66257 2.66187 2.78213 2.07653 2.67548 2.07079 2.67553 2.06525 2.67539 2.07033 2.67409 2.07040 2.68019 2.07032 2.67787 2.07034 2.07055 2.07069 2.68879 2.69896 2.65748 2.66167 2.06808 2.67051 2.06667 2.67437 2.06934 2.06912 1.84161 2.13756 2.30336 1.90687 2.27836 2.09764 1.89379 2.30401 2.08291 1.88553 2.10847 2.28915 1.89635 2.11360 2.27262 2.26960 2.02734 1.98594 2.07698 2.11694 2.08927 2.08391 2.11394 2.08519 2.07262 2.11283 2.09774 2.07581 2.10853 2.09876 2.10596 2.08962 2.08760 2.10909 2.08571 2.08838 2.10467 2.09166 2.08685 2.10035 2.09292 2.08983 2.12134 2.13096 2.02618 2.08308 2.04955 2.15046 2.12517 2.06314 2.09420 2.07749 2.09451 2.11118 2.09757 2.08893 2.09660 2.08911 2.08814 2.10588 0.03390 -3.13529 3.14120 -0.02799 -0.02440 3.03895 -3.12707 -0.06373 2.97629 -0.13673 -0.20976 2.96041 -0.03053 3.11948 3.13532 0.00215 -3.11965 0.02198 -0.00820 3.13343 0.00660 3.11406 -3.06832 0.03914 -3.08704 0.03635 -0.03059 3.09280 0.01487 -3.08845 -3.13633 0.04354 0.00387 -3.13885 -3.12709 0.01338 -0.01686 3.13893 3.08238 -0.04502 2.54794 -0.70180 -0.62168 2.41177 0.00833 -3.13504 -3.13330 0.00651 0.00086 3.13939 -3.12283 0.01569 -0.00377 3.13885 3.13893 -0.00163 -0.01343 -3.14101 3.11404 -0.01353 -0.00234 3.13822 3.14102 -0.00160 0.02169 -3.13389 -3.11683 0.01077 -0.08710 3.06943 -3.12671 0.02983 -3.06219 0.03981 -0.02320 3.07881 3.14023 -0.00056 -0.01604 3.12635 0.00341 3.13118 -3.09791 0.02987 -0.00556 -3.13654 3.13523 0.00425 0.01162 -3.14070 -3.11609 0.01478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.005969 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 3 4 7 5 8 6 9 6 10 11 16 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 17 18 19 20 31 21 32 21 33 34 1.8307 1.4925 1.4941 1.3764 1.4304 1.4095 1.4376 1.4126 1.475 1.4089 1.4085 1.4723 1.0989 1.4159 1.0958 1.4159 1.0929 1.4158 1.0956 1.4152 1.0956 1.4182 1.0956 1.417 1.0956 1.0957 1.0958 1.4228 1.4282 1.4063 1.4085 1.0944 1.4132 1.0936 1.4152 1.0951 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 16 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 7 7 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 16 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 105.5163 122.4828 131.964 109.2564 130.5376 120.1876 108.5061 132.0071 119.3461 108.0304 120.8061 131.1612 108.654 121.0981 130.2123 130.0253 116.1742 113.7828 119.0007 121.2911 119.7082 119.3975 121.1254 119.4691 118.7517 121.0581 120.1902 118.9346 120.8112 120.2492 120.6626 119.724 119.6133 120.8412 119.4995 119.6591 120.5893 119.8398 119.5709 120.3424 119.9119 119.7409 121.5468 122.0938 116.0913 119.3518 117.4273 123.2158 121.7615 118.2136 119.9859 119.0288 120.0095 120.9616 120.1855 119.6895 120.1201 119.6963 119.6508 120.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 7 7 18 18 7 7 17 17 1 1 16 16 16 16 31 31 17 17 32 32 18 18 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 5 8 6 9 6 9 16 22 16 22 6 10 6 10 12 23 12 23 5 11 5 11 13 24 13 24 4 11 4 11 14 25 14 25 15 26 15 26 17 18 17 18 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 1.9631 -179.631 179.998 -1.5962 -1.4171 174.1193 -179.1876 -3.6512 170.5493 -7.8075 -11.9976 169.6456 -1.764 178.7193 179.6375 0.1209 -178.7265 1.2682 -0.4676 179.5271 0.389 178.4319 -175.807 2.2358 -176.8919 2.0738 -1.7487 177.217 0.8541 -176.9513 -179.6974 2.4973 0.2229 -179.8441 -179.1666 0.7664 -0.9627 179.8524 176.6088 -2.5761 145.8638 -40.3179 -35.7477 138.0706 0.4762 -179.6281 -179.5186 0.3771 0.0517 179.8765 -178.9313 0.8934 -0.2162 179.8429 179.8503 -0.0906 -0.7666 -179.9642 178.4231 -0.7746 -0.1344 179.8066 179.9697 -0.0893 1.2371 -179.5639 -178.5874 0.6116 -4.9814 175.8685 -179.1514 1.6985 -175.4543 2.2733 -1.3191 176.4086 179.9176 -0.0311 -0.917 179.1343 0.1943 179.3955 -177.4938 1.7073 -0.3111 -179.707 179.6371 0.2412 0.6577 -179.9525 -178.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.66699999999986 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887939 0.000000 4.866585 1.489647 0.000000 4.676541 1.486309 2.365685 0.000000 5.934733 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0.87741 0.64973 1.17436 0.81370 0.75984 0.37378 0.92535 0.91149 0.77425 -0.13305 -0.29875 0.20943 1.17432 0.81369 0.75321 0.45227 0.90146 0.93802 0.77967 0.02306 -0.07649 0.22405 1.17431 0.81365 0.75098 0.46931 0.93018 0.90702 0.78526 -0.08803 -0.00900 0.22229 1.17432 0.81369 0.75445 0.42585 0.94111 0.90698 0.77670 -0.12309 -0.07149 0.21710 1.17432 0.81368 0.75486 0.42859 0.91200 0.93641 0.77453 -0.07979 -0.09069 0.21916 1.17429 0.81390 0.74297 0.59361 0.91762 0.95208 0.76976 0.04245 0.23919 0.25855 1.17432 0.81397 0.75040 0.55220 0.93134 0.94515 0.76342 0.10044 0.12637 0.23564 1.17433 0.81391 0.75241 0.55879 0.95921 0.92562 0.75302 0.17987 -0.00750 0.22695 1.17432 0.81400 0.74965 0.54416 0.93728 0.93710 0.76776 0.05846 0.19488 0.24131 1.17431 0.81399 0.74860 0.55685 0.94531 0.92869 0.76869 0.21076 0.04773 0.24101 1.17438 0.81410 0.75445 0.51726 0.91773 0.94082 0.76280 0.00607 0.12358 0.24643 1.17437 0.81409 0.75397 0.51395 0.93245 0.92863 0.76211 0.07673 0.07755 0.24999 1.17439 0.81411 0.75585 0.51039 0.94457 0.91656 0.75728 0.16447 -0.03892 0.24352 1.17439 0.81409 0.75553 0.52187 0.92130 0.94216 0.75444 -0.03360 0.14613 0.24296 1.17430 0.81381 0.75389 0.36452 0.91361 0.81358 0.89805 -0.14203 0.15836 -0.21300 1.17436 0.81378 0.74479 0.69629 0.94207 0.83403 0.82456 0.10539 0.21232 0.03328 1.17437 0.81396 0.75368 0.53898 0.92937 0.78458 0.90953 0.10048 0.21083 0.17678 1.17435 0.81403 0.75238 0.51362 0.90619 0.79998 0.92477 0.04534 0.19515 0.11346 1.17437 0.81413 0.75430 0.51124 0.91496 0.79323 0.91681 -0.00189 0.23255 0.12737 1.17439 0.81413 0.75544 0.52984 0.94029 0.78616 0.89347 0.13980 0.20472 -0.01122 0.51449 0.21559 0.52061 0.23143 0.51752 0.21494 0.52040 0.22595 0.52029 0.22492 0.51908 0.24988 0.51917 0.24889 0.51913 0.24918 0.51931 0.24972 0.51603 0.21204 0.51407 0.23083 0.51785 0.24471 0.51784 0.24534 0.8946 0.5595 -1.2222 1.6147 -106.3951 -118.3253 -132.3728 2.4053 -2.2997 -0.5850 12.6359 0.7058 -13.3417 2.4053 -2.2997 -0.5850 -35.3522 60.1645 -48.3793 -49.2677 28.3722 -15.0274 2.2083 15.7498 -13.4476 -3.3505 -5239.6532 -2269.7319 -754.8975 240.6727 -109.3944 236.2421 206.3368 -151.4088 204.7735 -1382.3676 -1160.2555 -598.5548 31.0056 -40.9867 70.3337 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 0 275.66699999999986 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321076 0.000000 5.184520 1.492503 0.000000 5.380351 1.494144 2.377634 0.000000 6.437187 2.383680 1.430445 2.366129 0.000000 6.531735 2.379610 2.351144 1.437553 1.474989 0.000000 3.111662 1.376436 2.515689 2.622476 3.690045 3.733298 0.000000 5.298017 2.636089 1.409530 3.767129 2.461834 3.688780 3.149270 0.000000 5.705877 2.655746 3.772499 1.412625 3.697320 2.460187 3.360629 5.140840 0.000000 7.560102 3.721665 2.468897 3.749839 1.408904 2.626053 4.947822 2.860765 5.026007 0.000000 7.738905 3.720849 3.731182 2.478341 2.615755 1.408525 5.027633 5.014359 2.857877 3.312038 0.000000 6.611355 3.876743 2.434466 4.750366 2.815270 4.268589 4.550533 1.415879 6.159917 2.461600 5.400023 0.000000 7.051415 3.891839 4.746247 2.442108 4.268013 2.812490 4.750357 6.154323 1.415903 5.403768 2.456923 6.984401 0.000000 7.624917 4.295947 2.822552 4.744141 2.430763 3.859864 5.285038 2.462540 6.113317 1.415830 4.705181 1.418204 6.669994 0.000000 7.959959 4.306365 4.734039 2.835781 3.855222 2.432146 5.434455 6.106287 2.463686 4.706521 1.415151 6.669238 1.416985 6.081295 0.000000 2.815898 2.582456 3.927034 3.330684 4.961702 4.682083 1.472345 4.606404 3.488244 6.291251 5.800832 6.010715 4.883054 6.725791 5.875298 0.000000 1.830669 3.784073 5.016497 4.591897 6.149093 5.937552 2.526715 5.484348 4.638181 7.438280 7.048546 6.895340 5.991206 7.750530 7.064381 1.422822 0.000000 4.120310 3.215918 4.619287 3.484124 5.408539 4.853745 2.538146 5.480296 3.262687 6.769011 5.766312 6.824358 4.505432 7.375698 5.612328 1.428237 2.419039 0.000000 2.775015 5.027852 6.339626 5.637130 7.407579 7.045226 3.832201 6.855039 5.401734 8.734611 8.042473 8.269621 6.648040 9.106082 7.863402 2.488823 1.406291 2.823553 0.000000 4.626931 4.605354 6.022786 4.764288 6.796060 6.147092 3.831710 6.847539 4.261941 8.164074 6.932558 8.206624 5.330809 8.783498 6.574258 2.478215 2.796705 1.408498 2.445712 0.000000 4.098631 5.360026 6.765740 5.705594 7.685684 7.132622 4.341883 7.447387 5.238601 9.054384 7.988402 8.852762 6.353543 9.566797 7.642173 2.871882 2.429720 2.447680 1.413203 1.415201 0.000000 2.765511 2.106283 2.680928 3.541662 4.057656 4.445766 1.098865 2.784248 4.417776 5.129018 5.812720 4.184748 5.786087 5.168653 6.371850 2.163381 2.752697 3.381937 4.117438 4.559168 4.858548 0.000000 4.627205 2.955445 2.189072 4.324456 3.464133 4.539429 2.963240 1.095809 5.602386 3.956452 5.917874 2.177920 6.762348 3.451141 6.898088 4.320991 4.991298 5.337771 6.349345 6.622914 7.061977 2.249057 0.000000 5.150320 2.982814 4.338684 2.187682 4.551384 3.461335 3.227241 5.608467 1.092882 5.931338 3.950312 6.772004 2.172945 6.907581 3.447109 2.899768 3.895979 2.543620 4.475907 3.345918 4.240080 4.308949 5.879133 0.000000 8.526135 4.568358 3.467367 4.289677 2.185848 2.949970 5.868472 3.956307 5.406151 1.095567 3.150644 3.453575 5.504575 2.182863 4.556655 7.142229 8.331146 7.501524 9.588662 8.868250 9.827128 6.146646 5.051949 6.405585 0.000000 8.641509 4.560669 4.261248 3.474671 2.928234 2.182927 5.915467 5.386605 3.953394 3.137537 1.095606 5.491795 3.450069 4.545373 2.182916 6.800221 8.051094 6.804408 9.090401 7.994394 9.062383 6.604202 6.386169 5.045677 2.622388 0.000000 7.002220 4.797169 3.428310 5.787762 3.910781 5.362541 5.277076 2.177894 7.192635 3.449220 6.489559 1.095570 8.062039 2.178788 7.764473 6.709815 7.468342 7.598160 8.838595 8.946330 9.505943 4.722785 2.502159 7.747019 4.351607 6.542195 0.000000 7.537179 4.812976 5.784180 3.433245 5.361646 3.907947 5.502376 7.186418 2.175496 6.492628 3.445731 8.061241 1.095581 7.764503 2.178196 5.382090 6.365317 4.840744 6.817413 5.403528 6.379861 6.570649 7.736310 2.493078 6.554344 4.350045 9.133205 0.000000 8.630131 5.390369 3.918159 5.779110 3.426341 4.785697 6.370826 3.449711 7.122607 2.179197 5.453386 2.178429 7.578549 1.095690 6.861210 7.815526 8.824071 8.457948 10.185844 9.865036 10.656236 6.207450 4.347049 7.955669 2.511952 5.104528 2.500298 8.668571 0.000000 8.996129 5.400528 5.766475 3.931445 4.777546 3.427673 6.525358 7.113682 3.451564 5.450156 2.179424 7.575230 2.179231 6.857853 1.095763 6.914796 8.079006 6.571625 8.810711 7.437148 8.516940 7.466813 7.945139 4.343315 5.110330 2.513533 8.665945 2.502725 7.539945 0.000000 4.984829 2.980785 4.281079 2.994002 4.867636 4.232119 2.742866 5.259884 2.824218 6.193803 5.061874 6.504305 3.955710 6.900022 4.936716 2.171498 3.410943 1.094379 3.917207 2.173088 3.438732 3.675861 5.296836 2.390693 6.845398 6.065301 7.344956 4.378696 7.956137 5.877247 0.000000 2.877494 5.935435 7.183704 6.601047 8.300808 7.993195 4.696681 7.591538 6.371386 9.599976 9.001378 8.992341 7.596255 9.898936 8.820419 3.469229 2.170724 3.917036 1.093618 3.444169 2.187088 4.820730 6.997703 5.436044 10.479377 10.042517 9.487457 7.725913 10.964269 9.756913 5.010609 0.000000 5.721788 5.303564 6.693853 5.252704 7.325656 6.559408 4.706015 7.590142 4.600181 8.675049 7.190640 8.900155 5.461799 9.378849 6.703005 3.463298 3.891590 2.170464 3.439515 1.095060 2.181124 5.490491 7.443745 3.735873 9.297577 8.235508 9.675308 5.398570 10.442174 7.467532 2.498001 4.354094 0.000000 4.949050 6.441313 7.854867 6.715022 8.750005 8.140849 5.436584 8.536202 6.133756 10.124667 8.926469 9.941162 7.143475 10.654943 8.477975 3.966799 3.422391 3.442995 2.174167 2.186678 1.094928 5.929503 8.130738 5.096943 10.877002 10.008909 10.582841 7.038424 11.743935 9.291737 4.347706 2.517546 2.522951 0.000000 0.4244003 0.1961982 0.1448590 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= 236 237 237 237 237 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 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= 12246 NPrTT= 62607 LenC2= 10755 LenP2D= 34671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1228.54739910327 -1228.64577587787 -0.098376774592 -1228.79543148229 -0.149655604422 -1228.42968278831 0.365748693974 -1228.80486807571 -0.375185287394 -1228.84545724995 -0.040589174240 -1228.84612547427 -0.000668224326 -1228.84617551020 -0.000050035929 -1228.84617790308 -0.000002392877 -1228.84617962584 -0.000001722764 -1228.84627126331 -0.000091637462 -1228.84627161901 -0.000000355703 -1228.84627148586 0.000000133147 -1228.84627165747 -0.000000171612 -1228.84627166112 -0.000000003647 -1228.84627166134 -0.000000000218 -1228.84627166136 -0.000000000022 -1228.84627166136 0.000000000000 -1228.84627166 18 1.224515720626e+03 -6.063876531557e+03 2.017668774752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51975025e-01 2.20126290e-01 -4.80849209e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015410385 -0.019504892 0.039919350 -0.026986168 0.013601482 -0.001565852 0.005897845 0.014822552 -0.001005651 -0.010750215 -0.011084719 -0.000457426 0.018434228 0.001069405 0.000120609 0.004496147 -0.018533508 0.000133360 0.015964668 -0.018682757 0.000005792 -0.002443319 -0.010173464 0.000213387 0.013287785 0.008494704 0.000735496 -0.011042021 0.000851466 -0.000038245 -0.004417949 0.010213451 -0.000153662 0.004251497 -0.015192698 0.000586928 0.014947718 0.001193600 0.000731764 -0.012976255 0.008457532 -0.000301236 -0.012198430 0.009179153 -0.000642323 -0.003700326 0.000025747 -0.000629537 0.012440660 0.010338136 -0.024164659 -0.001823684 0.002287200 -0.006043973 0.006825539 -0.000672900 0.004795693 0.004058670 0.004943600 -0.010746439 0.010113844 0.002749636 -0.000730948 -0.004544428 -0.000872633 0.001338466 0.002923174 -0.004869369 0.000093399 0.001936875 0.000215910 -0.000251981 -0.003844904 0.004219045 -0.000122587 -0.005394388 0.002099692 0.000042054 -0.002489730 -0.003923323 0.000205226 0.002875249 0.003518773 0.000164496 -0.004466529 -0.001296409 0.000068873 -0.000443898 0.004821824 -0.000068736 -0.002343928 -0.000015054 -0.001624030 0.001362829 -0.000676040 0.002652525 0.001436130 0.001546436 -0.003331798 0.004023701 0.000848423 0.000071665 0.039919350 0.008849345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.85950749938 -1228.85954623724 -0.000038737853 -1228.85954613186 0.000000105378 -1228.85954638271 -0.000000250850 -1228.85954644010 -0.000000057392 -1228.85954644616 -0.000000006061 -1228.85954644657 -0.000000000407 -1228.85954644663 -0.000000000062 -1228.85954644664 -0.000000000014 -1228.85954645 9 1.223497033697e+03 -5.991993372969e+03 1.982248979656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 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 -100.707970 -9.974527 -9.940971 -9.928157 -9.927458 -9.925958 -9.923517 -9.921889 -9.921402 -9.916448 -9.914314 -9.912903 -9.912414 -9.910276 -9.909491 -9.908909 -9.908652 -9.908531 -9.908207 -9.907876 -9.907823 -9.186970 -7.012567 -6.999231 -6.998614 -0.820209 -0.812762 -0.768961 -0.765982 -0.741706 -0.717898 -0.695055 -0.678811 -0.675473 -0.653867 -0.648731 -0.596730 -0.575894 -0.557364 -0.545790 -0.530707 -0.519597 -0.504073 -0.474956 -0.459098 -0.446544 -0.437038 -0.428988 -0.415756 -0.403646 -0.400150 -0.394146 -0.390302 -0.381881 -0.377229 -0.369795 -0.365169 -0.359356 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PT3200.500S 2018-02-10T06:03:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.011527 0.489589 0.016731 0.044027 0.184380 0.156935 -0.504405 -0.393263 -0.336603 -0.418923 -0.435944 -0.257607 -0.283843 -0.242214 -0.239267 0.464913 -0.380867 -0.392568 -0.239276 -0.237080 -0.227029 0.269918 0.247957 0.267541 0.253654 0.254787 0.231048 0.231942 0.231685 0.230963 0.271936 0.255094 0.237439 0.236824 0.00000 -9.92596 -9.92352 -9.92189 -9.92140 -9.91645 -9.91431 -9.91290 -9.91241 -9.91028 -9.90949 -9.90891 -9.90865 -9.90853 -9.90821 -9.90788 -9.90782 -9.18697 -7.01257 -6.99923 -6.99861 -0.82021 -0.81276 -0.76896 -0.76598 -0.74171 -0.71790 -0.69505 -0.67881 -0.67547 -0.65387 -0.64873 -0.59673 -0.57589 -0.55736 -0.54579 -0.53071 -0.51960 -0.50407 -0.47496 -0.45910 -0.44654 -0.43704 -0.42899 -0.41576 -0.40365 -0.40015 -0.39415 -0.39030 -0.38188 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97475 1.00995 1.08890 0.92966 1.80178 1.79496 1.79074 0.22727 0.22822 0.22847 0.91194 0.82079 0.76792 0.93300 0.83224 0.74622 1.17439 0.81373 0.75446 0.43614 0.91914 0.89909 0.76950 -0.09671 -0.26071 0.20888 1.17434 0.81372 0.75101 0.47182 0.89790 0.92949 0.78078 0.03963 -0.08890 0.22239 1.17434 0.81371 0.74871 0.48404 0.92071 0.89970 0.78511 -0.10305 -0.05868 0.22417 1.17433 0.81372 0.75219 0.45253 0.93255 0.90351 0.77780 -0.12420 -0.05711 0.20706 1.17435 0.81370 0.75293 0.45942 0.90950 0.92621 0.77209 -0.07851 -0.08404 0.22202 1.17433 0.81388 0.74566 0.61070 0.90542 0.94182 0.76831 0.00944 0.19861 0.25729 1.17436 0.81400 0.75016 0.56195 0.92624 0.93158 0.76113 0.09688 0.11537 0.23907 1.17437 0.81395 0.75194 0.56535 0.94976 0.91514 0.75267 0.20532 0.00101 0.23697 1.17436 0.81403 0.74950 0.55545 0.92647 0.92852 0.76564 0.07437 0.17031 0.24590 1.17435 0.81401 0.74853 0.56687 0.93997 0.91660 0.76502 0.20008 0.04601 0.24382 1.17441 0.81413 0.75422 0.53132 0.91007 0.93188 0.76022 0.00286 0.12801 0.24776 1.17441 0.81413 0.75377 0.52542 0.92033 0.92394 0.76040 0.06372 0.08032 0.25123 1.17442 0.81413 0.75571 0.52501 0.93723 0.90728 0.75446 0.15632 -0.03005 0.24415 1.17442 0.81412 0.75542 0.53678 0.91175 0.93609 0.75090 -0.02210 0.13651 0.24469 1.17435 0.81385 0.75470 0.40015 0.91234 0.83145 0.85990 -0.16250 0.02708 -0.11484 1.17450 0.81379 0.74185 0.74538 0.94199 0.79999 0.78406 0.09348 0.15477 0.08665 1.17440 0.81396 0.75403 0.56348 0.93557 0.81031 0.86032 0.11308 0.20584 0.16561 1.17438 0.81406 0.75301 0.53125 0.90987 0.83380 0.87370 0.04612 0.17128 0.13563 1.17440 0.81414 0.75404 0.52504 0.91328 0.82434 0.87174 -0.00901 0.20778 0.17014 1.17442 0.81415 0.75592 0.54102 0.94341 0.81113 0.84609 0.13461 0.14089 0.06906 0.51323 0.23702 0.51688 0.24101 0.51673 0.21031 0.51649 0.23764 0.51640 0.23540 0.51583 0.25630 0.51595 0.25602 0.51591 0.25585 0.51592 0.25578 0.51460 0.20295 0.51147 0.23154 0.51486 0.24834 0.51465 0.24789 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.054652 0.382106 0.007823 0.111251 0.167616 0.132329 -0.425472 -0.370741 -0.366454 -0.404560 -0.415253 -0.254883 -0.267665 -0.238674 -0.238581 0.503511 -0.336452 -0.396581 -0.243088 -0.245899 -0.230706 0.249750 0.242109 0.272960 0.245867 0.248202 0.227873 0.228028 0.228242 0.228298 0.282453 0.256984 0.236797 0.237461 0.00000 3.45944241e-01 3.95336573e-01 -5.53771638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8793 1.0048 -1.4075 1.9401 -104.1992 -118.8310 -134.9173 2.4268 -3.0764 -1.9770 15.1166 0.4849 -15.6015 2.4268 -3.0764 -1.9770 -32.4900 92.1524 -41.0329 -52.8274 24.7745 -25.7707 -7.7727 25.5419 -13.7278 -1.4693 -5399.7409 -2734.4859 -677.6424 366.5780 -160.8900 453.3857 307.1691 -182.0658 332.8274 -1481.8474 -1226.0637 -661.3926 52.4929 -51.3712 150.4733 0 -1228.8595464 8.592E-9 3.753E-5 11.2388448,0.3604822,-11.599327,1.8042843,-2.2871956,-1.4698669 C01 [X(C20H13Cl1)] 0.3459442 0.3953366 -0.5537716 @ -0.000019115 -0.000020209 0.000020690 -0.000073944 0.000038282 0.000004586 0.000032487 0.000048693 -0.000024665 -0.000061988 -0.000053980 -0.000011274 0.000087251 0.000001974 0.000006070 0.000033070 -0.000061145 0.000014379 0.000094988 -0.000033131 -0.000006769 -0.000082697 -0.000037126 -0.000004633 0.000015456 0.000110639 -0.000010539 -0.000070641 -0.000063710 0.000010142 0.000028369 0.000096865 0.000000007 0.000105622 -0.000051996 0.000011434 0.000081075 -0.000074635 0.000013392 -0.000026533 0.000116682 -0.000014047 -0.000110268 -0.000027625 -0.000003456 -0.000005222 0.000019313 -0.000008666 0.000022275 -0.000008990 -0.000011461 -0.000015010 -0.000012160 0.000012078 0.000000042 0.000026463 -0.000044519 0.000021188 0.000002424 -0.000014545 -0.000025664 -0.000002334 0.000010370 -0.000015821 0.000011100 0.000010446 -0.000000227 -0.000002771 0.000000277 -0.000001109 -0.000016213 -0.000000167 0.000005031 0.000003093 0.000000400 0.000001432 -0.000001366 0.000001566 -0.000004972 0.000006368 -0.000001634 -0.000007542 0.000003284 0.000002753 0.000003928 -0.000006823 0.000001125 0.000008092 0.000000697 0.000001492 -0.000012292 0.000005891 0.000009739 0.000002680 -0.000004384 0.000005220 -0.000013471 -0.000000367 0.000005857 0.000003532 -0.000012805 0.000014352 275.66699999999986 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250769 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.66699999999986 0 1 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13066.inp" -scrdir="/scratch/" chk=000250769-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 000250769 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000158 0.000048 0.021887 0.005728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.3878239852 244 568 244 75 75 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 0 275.66699999999986 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321076 0.000000 5.184520 1.492503 0.000000 5.380350 1.494143 2.377634 0.000000 6.437187 2.383680 1.430445 2.366129 0.000000 6.531735 2.379611 2.351144 1.437554 1.474989 0.000000 3.111662 1.376436 2.515689 2.622475 3.690045 3.733298 0.000000 5.298017 2.636089 1.409530 3.767129 2.461834 3.688780 3.149270 0.000000 5.705877 2.655746 3.772498 1.412625 3.697320 2.460188 3.360628 5.140840 0.000000 7.560101 3.721664 2.468897 3.749839 1.408903 2.626053 4.947821 2.860764 5.026007 0.000000 7.738905 3.720849 3.731182 2.478342 2.615755 1.408525 5.027633 5.014358 2.857878 3.312038 0.000000 6.611355 3.876743 2.434466 4.750366 2.815270 4.268589 4.550534 1.415880 6.159917 2.461600 5.400023 0.000000 7.051415 3.891839 4.746247 2.442108 4.268013 2.812490 4.750356 6.154323 1.415904 5.403768 2.456923 6.984401 0.000000 7.624917 4.295947 2.822552 4.744141 2.430763 3.859864 5.285039 2.462540 6.113317 1.415830 4.705181 1.418204 6.669994 0.000000 7.959959 4.306365 4.734039 2.835781 3.855222 2.432146 5.434454 6.106286 2.463686 4.706521 1.415152 6.669238 1.416985 6.081295 0.000000 2.815898 2.582456 3.927034 3.330684 4.961702 4.682083 1.472345 4.606405 3.488243 6.291251 5.800832 6.010715 4.883054 6.725792 5.875298 0.000000 1.830669 3.784073 5.016497 4.591896 6.149094 5.937553 2.526715 5.484348 4.638182 7.438280 7.048547 6.895341 5.991206 7.750530 7.064381 1.422822 0.000000 4.120310 3.215918 4.619286 3.484123 5.408538 4.853745 2.538145 5.480296 3.262686 6.769010 5.766311 6.824358 4.505432 7.375698 5.612328 1.428237 2.419040 0.000000 2.775015 5.027852 6.339625 5.637129 7.407579 7.045226 3.832200 6.855038 5.401734 8.734610 8.042473 8.269621 6.648040 9.106081 7.863402 2.488822 1.406290 2.823553 0.000000 4.626932 4.605354 6.022786 4.764288 6.796060 6.147093 3.831709 6.847539 4.261940 8.164073 6.932558 8.206624 5.330809 8.783498 6.574258 2.478215 2.796706 1.408499 2.445713 0.000000 4.098632 5.360026 6.765740 5.705593 7.685684 7.132622 4.341882 7.447387 5.238600 9.054383 7.988402 8.852762 6.353543 9.566796 7.642173 2.871882 2.429720 2.447681 1.413203 1.415201 0.000000 2.765511 2.106283 2.680928 3.541661 4.057656 4.445766 1.098866 2.784248 4.417775 5.129018 5.812720 4.184748 5.786087 5.168653 6.371850 2.163381 2.752697 3.381937 4.117437 4.559168 4.858547 0.000000 4.627205 2.955446 2.189072 4.324456 3.464132 4.539429 2.963241 1.095808 5.602386 3.956451 5.917874 2.177920 6.762348 3.451140 6.898088 4.320991 4.991299 5.337771 6.349345 6.622914 7.061977 2.249057 0.000000 5.150320 2.982813 4.338684 2.187682 4.551384 3.461335 3.227240 5.608466 1.092882 5.931338 3.950312 6.772004 2.172946 6.907580 3.447109 2.899767 3.895979 2.543619 4.475907 3.345918 4.240080 4.308949 5.879132 0.000000 8.526135 4.568358 3.467367 4.289677 2.185848 2.949969 5.868472 3.956307 5.406151 1.095568 3.150643 3.453576 5.504574 2.182864 4.556655 7.142229 8.331147 7.501524 9.588662 8.868250 9.827128 6.146646 5.051949 6.405585 0.000000 8.641509 4.560669 4.261248 3.474672 2.928235 2.182927 5.915467 5.386605 3.953395 3.137538 1.095606 5.491796 3.450068 4.545374 2.182916 6.800221 8.051095 6.804407 9.090401 7.994394 9.062383 6.604202 6.386169 5.045677 2.622387 0.000000 7.002221 4.797170 3.428311 5.787762 3.910782 5.362541 5.277077 2.177895 7.192635 3.449220 6.489559 1.095570 8.062039 2.178788 7.764474 6.709815 7.468342 7.598161 8.838595 8.946331 9.505943 4.722786 2.502160 7.747019 4.351607 6.542195 0.000000 7.537179 4.812976 5.784180 3.433246 5.361646 3.907947 5.502375 7.186418 2.175497 6.492628 3.445731 8.061241 1.095581 7.764503 2.178196 5.382090 6.365318 4.840744 6.817413 5.403527 6.379861 6.570649 7.736310 2.493078 6.554344 4.350044 9.133205 0.000000 8.630130 5.390369 3.918159 5.779110 3.426341 4.785697 6.370827 3.449711 7.122607 2.179197 5.453386 2.178428 7.578549 1.095690 6.861210 7.815526 8.824071 8.457948 10.185843 9.865036 10.656236 6.207449 4.347048 7.955668 2.511953 5.104528 2.500297 8.668571 0.000000 8.996129 5.400528 5.766475 3.931445 4.777546 3.427673 6.525358 7.113681 3.451565 5.450156 2.179424 7.575230 2.179231 6.857854 1.095763 6.914796 8.079006 6.571624 8.810711 7.437148 8.516940 7.466813 7.945139 4.343315 5.110330 2.513533 8.665945 2.502725 7.539945 0.000000 4.984829 2.980785 4.281078 2.994001 4.867635 4.232119 2.742866 5.259883 2.824217 6.193802 5.061874 6.504304 3.955710 6.900022 4.936716 2.171498 3.410944 1.094379 3.917207 2.173088 3.438732 3.675861 5.296836 2.390693 6.845398 6.065301 7.344957 4.378696 7.956137 5.877247 0.000000 2.877494 5.935435 7.183704 6.601046 8.300808 7.993195 4.696681 7.591538 6.371386 9.599975 9.001378 8.992341 7.596255 9.898935 8.820419 3.469229 2.170724 3.917037 1.093619 3.444170 2.187089 4.820730 6.997703 5.436044 10.479377 10.042517 9.487457 7.725913 10.964269 9.756913 5.010609 0.000000 5.721788 5.303563 6.693853 5.252703 7.325655 6.559408 4.706013 7.590141 4.600181 8.675048 7.190640 8.900154 5.461799 9.378849 6.703005 3.463297 3.891590 2.170464 3.439515 1.095059 2.181124 5.490490 7.443745 3.735872 9.297577 8.235508 9.675308 5.398570 10.442174 7.467532 2.498000 4.354094 0.000000 4.949050 6.441313 7.854867 6.715022 8.750005 8.140850 5.436584 8.536202 6.133755 10.124667 8.926470 9.941163 7.143475 10.654943 8.477975 3.966799 3.422392 3.442995 2.174167 2.186678 1.094929 5.929503 8.130738 5.096943 10.877002 10.008910 10.582842 7.038424 11.743935 9.291737 4.347707 2.517546 2.522951 0.000000 C20H13Cl 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 0 275.66699999999986 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4244003 0.1961982 0.1448590 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= 12246 NPrTT= 62607 LenC2= 10755 LenP2D= 34671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1228.58935371503 -1228.67102771974 -0.081674004712 -1228.80260030366 -0.131572583919 -1228.36074160924 0.441858694425 -1228.80862507573 -0.447883466490 -1228.85920150757 -0.050576431845 -1228.85938368969 -0.000182182113 -1228.85947880686 -0.000095117171 -1228.85948303968 -0.000004232823 -1228.85955319100 -0.000070151322 -1228.85955241369 0.000000777312 -1228.85955367651 -0.000001262817 -1228.85955375042 -0.000000073914 -1228.85955378572 -0.000000035298 -1228.85955379396 -0.000000008241 -1228.85955379407 -0.000000000108 -1228.85955379412 -0.000000000053 -1228.85955379410 0.000000000018 -1228.85955379 18 1.223496830733e+03 -5.991992839971e+03 1.982248631458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.31D+03 2.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.16D+02 2.47D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.60D+00 1.02D-01. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.98D-04 1.83D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.41D-07 2.83D-05. 15 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.98D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 4.43D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.753 -18.285 277.866 -4.214 0.094 111.930 760.470 -17.644 588.826 -8.623 6.037 194.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3123.200S 2018-02-10T06:16:45.000+01:00 -100.70798 -9.97453 -9.94097 -9.92816 -9.92745 -9.92596 -9.92351 -9.92189 -9.92141 -9.91645 -9.91431 -9.91291 -9.91242 -9.91027 -9.90950 -9.90892 -9.90865 -9.90853 -9.90822 -9.90789 -9.90782 -9.18698 -7.01258 -6.99924 -6.99863 -0.82021 -0.81276 -0.76897 -0.76598 -0.74171 -0.71790 -0.69506 -0.67881 -0.67547 -0.65387 -0.64873 -0.59673 -0.57589 -0.55736 -0.54579 -0.53071 -0.51960 -0.50407 -0.47496 -0.45910 -0.44655 -0.43704 -0.42899 -0.41576 -0.40365 -0.40015 -0.39415 -0.39030 -0.38188 -0.37723 -0.36979 -0.36517 -0.35936 -0.35309 -0.33224 -0.32537 -0.31849 -0.31645 -0.31281 -0.29707 -0.29405 -0.29286 -0.28678 -0.27233 -0.25614 -0.24775 -0.23052 -0.22783 -0.19764 -0.19599 -0.10267 -0.06216 -0.05340 -0.03977 -0.03119 -0.02010 -0.00176 0.02448 0.08032 0.09386 0.09686 0.10515 0.11095 0.11351 0.11792 0.12339 0.12830 0.12965 0.13284 0.13346 0.14277 0.14831 0.16006 0.16884 0.18315 0.18748 0.19425 0.19661 0.20771 0.21317 0.22298 0.22910 0.22976 0.24401 0.24802 0.25164 0.26159 0.27026 0.27467 0.28295 0.28605 0.28724 0.28995 0.30007 0.30988 0.31911 0.32079 0.32602 0.33054 0.33247 0.34320 0.34882 0.35309 0.35815 0.36012 0.36201 0.36923 0.37209 0.37779 0.38356 0.38533 0.38821 0.38981 0.39170 0.39905 0.40144 0.40859 0.41101 0.41736 0.42010 0.42391 0.43098 0.43460 0.44695 0.45280 0.45437 0.46477 0.47033 0.47437 0.50054 0.50562 0.51604 0.52737 0.53283 0.54169 0.54995 0.56182 0.57689 0.59313 0.59660 0.60171 0.60608 0.61109 0.61713 0.63579 0.64561 0.65104 0.65677 0.67439 0.68318 0.69477 0.70671 0.72131 0.74420 0.75193 0.79579 0.81629 0.83161 0.83983 0.86082 0.90480 0.90784 0.91784 0.92888 0.94205 0.94888 0.96813 0.97094 0.98495 0.98867 1.00991 1.01177 1.03748 1.04207 1.07002 1.11501 1.12395 1.13343 1.15088 1.16869 1.17757 1.19013 1.21063 1.21487 1.23804 1.24826 1.26937 1.28016 1.30479 1.36321 1.41592 1.45203 1.46342 1.49696 5.87832 5.90761 5.92723 8.83907 22.24287 22.39386 22.45245 22.49962 22.52417 22.55554 22.57487 22.59412 22.60503 22.62827 22.65011 22.66387 22.67696 22.71536 22.72073 22.73864 22.76503 22.77633 22.79696 22.81930 217.74652 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.054632 0.382183 0.007649 0.111144 0.167585 0.132355 -0.425535 -0.370649 -0.366464 -0.404457 -0.415257 -0.254857 -0.267677 -0.238664 -0.238613 0.503512 -0.336411 -0.396594 -0.243080 -0.245939 -0.230679 0.249772 0.242104 0.272963 0.245873 0.248186 0.227886 0.228029 0.228256 0.228307 0.282465 0.256992 0.236806 0.237442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C C C C C C C C C C C C -0.054632 0.382183 0.007649 0.111144 0.167585 0.132355 -0.175763 -0.128545 -0.093501 -0.158584 -0.167071 -0.026971 -0.039648 -0.010408 -0.010306 0.503512 -0.336411 -0.114129 0.013912 -0.009133 0.006763 0.00000 -1.94724460e-01 5.94074896e-01 4.37864497e-01 3.67752983e+02 -1.82849471e+01 2.77866497e+02 -4.21423407e+00 9.37152895e-02 1.11930296e+02 -3.1815 -0.0018 -0.0014 -0.0013 3.3696 7.7009 29.4556 43.2793 59.2991 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 29.4483 43.2754 59.2960 95.5710 127.4615 134.1695 160.6153 170.5635 206.9811 231.4301 272.2143 311.5312 371.2325 394.9404 401.1812 425.5300 428.3707 438.3862 471.6538 509.1177 524.4233 552.1292 567.3779 586.2156 616.8049 630.5224 650.4025 678.9157 711.5130 732.3594 739.3145 751.7530 760.2316 769.4957 782.4554 792.3985 835.1128 856.1441 872.8572 879.1895 888.6713 918.9119 949.3362 951.5668 962.1505 983.6830 985.5429 994.2195 995.0159 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