Gaussian 09 GINC-KIMIK2034 CBGUSER 000032936 EM64L-G09RevD.01 3-May-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 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22527.inp" -scrdir="/scratch/" chk=000032936.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 000032936 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 11 12 12 2 3 13 14 4 15 16 5 17 18 6 19 20 10 21 22 8 23 8 9 24 25 26 11 27 28 12 29 30 31 32 33 34 1.5327 1.5319 1.0966 1.0966 1.5323 1.0977 1.0976 1.5323 1.0976 1.0976 1.5013 1.0969 1.0969 1.5009 1.097 1.097 1.3412 1.0872 1.501 1.5312 1.0968 1.0972 1.0871 1.5222 1.0971 1.0973 1.3378 1.0869 1.0945 1.0943 1.0945 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 10 10 21 4 4 8 8 8 8 9 9 24 6 6 7 7 7 7 11 11 27 5 5 12 9 9 9 30 30 31 10 10 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 8 23 23 9 24 25 24 25 25 7 26 26 11 27 28 27 28 28 12 29 29 30 31 32 31 32 32 33 34 34 111.3633 109.6 109.471 109.6239 109.4851 107.2042 112.8537 109.3304 109.0657 109.1937 109.5114 106.6982 112.8574 109.3544 109.0839 109.1835 109.4834 106.6898 112.7192 109.2749 109.1879 110.7813 108.0031 106.6759 112.9359 109.1579 109.2593 107.9801 110.6423 106.6548 123.645 116.8512 119.5037 113.0901 108.1288 110.5412 109.2984 109.1149 106.442 123.775 119.5222 116.7012 113.6766 109.442 109.5296 108.6819 108.6334 106.634 124.0426 117.3459 118.6034 110.8414 110.3496 110.841 108.2071 108.3147 108.1931 120.4182 121.5621 118.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 13 13 13 14 14 14 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 19 19 20 20 3 3 21 21 22 22 4 4 23 23 9 9 24 24 25 25 8 8 8 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 5 5 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 21 22 10 21 22 10 21 22 8 23 8 23 8 23 12 29 12 29 12 29 7 26 7 26 6 26 6 26 6 26 11 27 28 11 27 28 11 27 28 30 31 32 30 31 32 30 31 32 33 34 33 34 -178.7797 -57.0489 59.2726 59.7479 -178.5213 -62.1998 -57.5687 64.1621 -179.5165 178.7863 57.0488 -59.2862 -59.7551 178.5074 62.1723 57.5836 -64.1539 179.5111 -177.3 59.0643 -57.268 60.892 -62.7437 -179.0759 -55.6036 -179.2393 64.4284 177.2239 57.1016 -59.1798 -60.9422 178.9355 62.6541 55.5217 -64.6006 179.118 -123.2489 56.8848 -0.4519 179.6819 116.0388 -63.8274 123.4425 -57.6093 -115.7624 63.1858 0.613 179.5612 179.181 -0.3469 -0.9561 179.5159 -117.601 61.9391 121.2263 -59.2336 5.0757 -175.3841 -179.2953 58.9908 -57.5797 -58.7862 179.5 62.9294 57.2381 -64.4757 178.9537 60.1238 179.977 -60.1875 -177.7407 -57.8875 61.948 -62.0886 57.7646 177.6001 179.4841 -0.5512 0.5482 -179.4871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6786 NPrTT= 33214 LenC2= 5729 LenP2D= 18453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.53D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00329 0.00339 0.00340 0.00347 0.00357 0.00477 0.00750 0.00753 0.01614 0.01641 0.01686 0.02885 0.02909 0.02943 0.03459 0.03476 0.03482 0.03578 0.04089 0.04105 0.04127 0.04745 0.04804 0.04834 0.04882 0.05459 0.05462 0.05490 0.05534 0.05591 0.08353 0.08372 0.08408 0.08448 0.09326 0.09405 0.09522 0.12200 0.12216 0.12234 0.12264 0.12834 0.12877 0.12886 0.15688 0.15998 0.15999 0.16000 0.16007 0.16014 0.16042 0.16207 0.20764 0.21846 0.21906 0.21907 0.21944 0.21961 0.21996 0.22003 0.22020 0.24452 0.28970 0.29195 0.29213 0.29250 0.29579 0.30778 0.32254 0.32284 0.33272 0.33906 0.33945 0.33947 0.33967 0.33972 0.33995 0.34000 0.34010 0.34017 0.34025 0.34041 0.34062 0.34120 0.34262 0.34297 0.34343 0.34834 0.35138 0.35166 0.35450 0.35482 0.39258 0.57528 0.60253 RFO step: Lambda=-1.02392547D-07. 1 2 3 0.00214724 0.00000272 0.00000000 0.00000153 0.00000012 0.00000012 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 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 2.91973 2.91953 2.09877 2.09782 2.93427 2.09443 2.09753 2.93467 2.09414 2.09759 2.86201 2.09414 2.10037 2.86128 2.09989 2.09293 2.56836 2.08431 2.86205 2.93592 2.09992 2.09403 2.08428 2.91744 2.09291 2.09550 2.56450 2.08345 2.09127 2.08908 2.09089 2.07120 2.07392 1.97387 1.90736 1.90807 1.90837 1.90838 1.85395 1.97066 1.91588 1.90818 1.90385 1.90554 1.85620 1.97012 1.91574 1.90867 1.90337 1.90601 1.85644 1.97055 1.91159 1.88690 1.91636 1.91470 1.86029 1.96761 1.88857 1.91396 1.90951 1.91793 1.86311 2.18937 2.02311 2.07065 1.96962 1.91650 1.91817 1.88594 1.90919 1.86101 2.18936 2.07039 2.02334 1.96414 1.90105 1.90399 1.92042 1.91413 1.85692 2.19165 2.01685 2.07464 1.93698 1.94578 1.93757 1.88192 1.87790 1.88093 2.12520 2.12028 2.03770 3.14048 -1.01438 1.01552 1.01032 3.13864 -1.11464 -1.01202 1.11630 -3.13698 -3.13798 1.01797 -1.01244 -1.00839 -3.13562 1.11716 1.01469 -1.11255 3.14023 -3.08477 1.05720 -0.96326 1.06334 -1.07788 -3.09834 -0.95832 -3.09954 1.16318 3.09667 0.98243 -1.04358 -1.05233 3.11662 1.09060 0.96963 -1.14462 3.11255 -2.10507 1.02446 0.03348 -3.12017 2.07240 -1.08126 2.12363 -1.00720 -2.05727 1.09508 -0.01707 3.13529 3.12061 -0.00517 -0.00862 -3.13440 -2.08715 1.03902 2.09089 -1.06613 0.04899 -3.10804 -3.09214 1.05655 -0.96358 -0.96963 -3.10412 1.15893 1.04988 -1.08460 -3.10474 1.04607 -3.13892 -1.04158 -3.11360 -1.01540 1.08194 -1.07674 1.02146 3.11880 -3.13415 0.00681 -0.00365 3.13731 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00008 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00004 -0.00003 0.00001 0.00010 0.00005 0.00000 0.00004 0.00005 0.00001 0.00008 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00009 -0.00006 0.00008 -0.00011 0.00007 0.00005 -0.00001 -0.00001 0.00009 0.00005 0.00019 -0.00003 0.00002 0.00003 0.00002 0.00006 -0.00001 -0.00033 0.00004 0.00002 0.00006 0.00004 0.00021 0.00001 0.00000 -0.00003 -0.00010 0.00008 0.00003 0.00000 -0.00001 -0.00002 -0.00010 0.00007 0.00006 -0.00012 -0.00008 0.00015 0.00010 -0.00016 0.00013 0.00001 0.00013 -0.00008 -0.00017 0.00002 0.00009 -0.00024 0.00009 0.00014 0.00006 -0.00027 0.00007 0.00020 0.00007 -0.00014 -0.00005 0.00006 0.00000 0.00022 0.00008 0.00011 -0.00013 -0.00021 -0.00008 -0.00012 0.00020 -0.00008 0.00027 -0.00030 0.00006 -0.00004 0.00004 -0.00003 -0.00019 0.00006 0.00013 0.00110 0.00098 0.00100 0.00122 0.00111 0.00113 0.00094 0.00082 0.00084 0.00006 0.00020 0.00014 -0.00007 0.00007 0.00001 0.00023 0.00037 0.00031 -0.00002 0.00000 -0.00019 0.00004 0.00006 -0.00014 0.00001 0.00003 -0.00016 0.00027 0.00039 0.00025 0.00019 0.00030 0.00016 0.00025 0.00036 0.00022 0.00335 0.00301 0.00323 0.00289 0.00335 0.00301 -0.00177 -0.00169 -0.00172 -0.00163 -0.00169 -0.00161 0.00004 -0.00027 0.00039 0.00008 -0.00207 -0.00177 -0.00217 -0.00187 -0.00189 -0.00158 -0.00134 -0.00137 -0.00138 -0.00150 -0.00154 -0.00154 -0.00152 -0.00155 -0.00156 0.00058 0.00051 0.00031 0.00074 0.00067 0.00047 0.00044 0.00038 0.00017 0.00010 -0.00005 0.00001 -0.00013 0.00007 0.00009 -0.00001 -0.00003 -0.00012 -0.00003 0.00000 -0.00011 -0.00001 -0.00001 0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00002 0.00008 -0.00026 0.00004 -0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00008 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00006 -0.00002 0.00000 -0.00004 -0.00009 0.00009 0.00001 0.00004 -0.00003 -0.00004 -0.00010 0.00012 0.00006 -0.00001 0.00004 0.00004 -0.00005 -0.00013 0.00009 0.00002 0.00009 -0.00006 0.00003 0.00012 -0.00015 -0.00004 -0.00001 0.00002 0.00000 0.00009 0.00001 -0.00018 0.00003 0.00010 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00012 0.00002 -0.00006 -0.00007 0.00002 -0.00002 0.00006 -0.00004 -0.00015 0.00003 0.00000 0.00006 -0.00001 0.00008 -0.00001 -0.00009 0.00010 -0.00059 -0.00050 -0.00053 -0.00052 -0.00044 -0.00046 -0.00051 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-0.00156 0.00011 0.00004 -0.00005 0.00037 0.00030 0.00021 0.00001 -0.00006 -0.00014 -0.00020 0.00021 -0.00009 0.00032 2.91988 2.91967 2.09872 2.09780 2.93425 2.09446 2.09753 2.93460 2.09418 2.09759 2.86218 2.09413 2.10036 2.86132 2.09993 2.09295 2.56838 2.08427 2.86221 2.93555 2.10003 2.09407 2.08429 2.91748 2.09298 2.09558 2.56460 2.08343 2.09127 2.08913 2.09090 2.07123 2.07390 1.97352 1.90739 1.90812 1.90839 1.90847 1.85414 1.97067 1.91584 1.90806 1.90385 1.90563 1.85627 1.97010 1.91569 1.90855 1.90339 1.90614 1.85649 1.97047 1.91155 1.88700 1.91632 1.91463 1.86044 1.96770 1.88864 1.91391 1.90946 1.91781 1.86316 2.18912 2.02322 2.07079 1.96977 1.91625 1.91805 1.88617 1.90936 1.86082 2.18934 2.07044 2.02332 1.96434 1.90125 1.90412 1.92023 1.91385 1.85686 2.19150 2.01711 2.07453 1.93710 1.94550 1.93763 1.88194 1.87793 1.88098 2.12499 2.12025 2.03794 3.14099 -1.01391 1.01600 1.01101 3.13931 -1.11397 -1.01160 1.11669 -3.13659 -3.13804 1.01794 -1.01243 -1.00863 -3.13583 1.11698 1.01474 -1.11246 3.14035 -3.08484 1.05726 -0.96340 1.06332 -1.07776 -3.09843 -0.95848 -3.09956 1.16295 3.09650 0.98221 -1.04388 -1.05257 3.11633 1.09024 0.96953 -1.14476 3.11233 -2.10107 1.02854 0.03734 -3.11623 2.07637 -1.07720 2.12136 -1.00957 -2.05942 1.09283 -0.01926 3.13300 3.12123 -0.00551 -0.00808 -3.13482 -2.09012 1.03697 2.08770 -1.06839 0.04625 -3.10984 -3.09349 1.05517 -0.96507 -0.97105 -3.10557 1.15738 1.04846 -1.08606 -3.10630 1.04618 -3.13888 -1.04162 -3.11323 -1.01511 1.08215 -1.07672 1.02140 3.11866 -3.13435 0.00702 -0.00374 3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.009843 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.771429e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 11 12 12 2 3 13 14 4 15 16 5 17 18 6 19 20 10 21 22 8 23 8 9 24 25 26 11 27 28 12 29 30 31 32 33 34 1.5451 1.545 1.1106 1.1101 1.5528 1.1083 1.11 1.553 1.1082 1.11 1.5145 1.1082 1.1115 1.5141 1.1112 1.1075 1.3591 1.103 1.5145 1.5536 1.1112 1.1081 1.103 1.5438 1.1075 1.1089 1.3571 1.1025 1.1067 1.1055 1.1065 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 10 10 21 4 4 8 8 8 8 9 9 24 6 6 7 7 7 7 11 11 27 5 5 12 9 9 9 30 30 31 10 10 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 8 23 23 9 24 25 24 25 25 7 26 26 11 27 28 27 28 28 12 29 29 30 31 32 31 32 32 33 34 34 113.0944 109.2836 109.3246 109.3415 109.3419 106.2234 112.9106 109.7717 109.3307 109.0828 109.1792 106.3521 112.8798 109.7636 109.3589 109.0552 109.2062 106.3662 112.9043 109.5261 108.1112 109.7991 109.7042 106.5869 112.7356 108.2073 109.6616 109.4069 109.8894 106.7482 125.4416 115.9155 118.6393 112.8511 109.8074 109.9029 108.0566 109.3885 106.628 125.441 118.6246 115.9287 112.537 108.922 109.0908 110.032 109.6715 106.3938 125.5721 115.5568 118.8683 110.9809 111.4849 111.0146 107.8259 107.5956 107.7692 121.765 121.4832 116.7518 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 13 13 13 14 14 14 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 19 19 20 20 3 3 21 21 22 22 4 4 23 23 9 9 24 24 25 25 8 8 8 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 5 5 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 10 21 22 10 21 22 10 21 22 8 23 8 23 8 23 12 29 12 29 12 29 7 26 7 26 6 26 6 26 6 26 11 27 28 11 27 28 11 27 28 30 31 32 30 31 32 30 31 32 33 34 33 179.9361 -58.1199 58.1851 57.8869 179.8309 -63.8641 -57.9846 63.9594 -179.7355 -179.793 58.3253 -58.0083 -57.7763 -179.6579 64.0085 58.1373 -63.7443 179.922 -176.7442 60.5731 -55.191 60.925 -61.7577 -177.5218 -54.9079 -177.5906 66.6453 177.4263 56.2892 -59.793 -60.2939 178.5689 62.4868 55.5554 -65.5817 178.3362 -120.6117 58.6973 1.9185 -178.7725 118.7396 -61.9514 121.6753 -57.708 -117.8731 62.7436 -0.978 179.6387 178.7981 -0.2961 -0.4938 -179.588 -119.5847 59.5312 119.7992 -61.0849 2.8068 -178.0773 -177.1668 60.5361 -55.2092 -55.5557 -177.8527 66.402 60.1538 -62.1433 -177.8886 59.9356 -179.8467 -59.678 -178.396 -58.1783 61.9904 -61.6925 58.5253 178.6939 -179.5737 0.3899 -0.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532725 0.000000 1.531944 2.531164 0.000000 2.553725 1.532307 3.907860 0.000000 2.553140 3.908097 1.532321 5.106073 0.000000 3.892326 2.525635 5.056651 1.501305 6.400646 0.000000 6.287356 4.874042 7.354936 3.909181 8.745510 2.508000 0.000000 4.918884 3.608171 6.093310 2.506783 7.410867 1.341207 1.500972 0.000000 6.963930 5.547375 7.853997 4.851158 9.267765 3.576042 1.531233 2.529882 0.000000 3.893312 5.059513 2.528498 6.402694 1.500919 7.584703 9.860649 8.606300 10.269348 0.000000 8.402023 6.943045 9.244296 6.259473 10.692327 4.885282 2.556130 3.893389 1.522206 11.642159 0.000000 4.922495 6.098813 3.612403 7.416101 2.508062 8.609255 10.797217 9.532299 11.086804 1.337753 12.472062 0.000000 1.096562 2.163169 2.162787 2.796362 2.796164 4.175931 6.665692 5.298103 7.532775 4.176125 8.939433 5.299527 0.000000 1.096621 2.161564 2.161058 2.777382 2.777094 4.190007 6.439554 4.992575 7.041531 4.190755 8.535724 4.997901 1.765327 0.000000 2.160555 1.097688 2.742900 2.158434 4.172018 2.776956 4.748122 3.580769 5.120028 5.164820 6.525842 6.057175 3.066705 2.514611 0.000000 2.157098 1.097610 2.756504 2.162449 4.192112 2.741071 5.039697 3.980879 5.770684 5.166780 7.041056 6.321164 2.499455 3.063229 1.761260 0.000000 2.160108 2.743023 1.097595 4.172006 2.158247 5.161364 7.243493 6.049937 7.530188 2.780887 8.906617 3.588133 3.066475 2.514368 2.496488 3.067205 0.000000 2.156661 2.756698 1.097628 4.192191 2.162116 5.163994 7.461757 6.317414 8.009506 2.743885 9.314213 3.982409 2.499203 3.062961 3.067368 2.526143 1.761104 0.000000 2.786028 2.158924 4.196304 1.096945 5.227415 2.150771 4.135545 2.635176 4.942431 6.590774 6.419169 7.467848 3.134524 2.559121 2.499995 3.065453 4.361370 4.724392 0.000000 2.770638 2.157780 4.198541 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.17427 0.81420 0.72554 0.60376 0.86809 0.89516 0.91005 0.05158 0.14910 0.18948 1.17428 0.81421 0.72679 0.59925 0.86196 0.89798 0.90921 0.03915 0.17439 0.18445 1.17428 0.81421 0.72672 0.60085 0.85911 0.90099 0.90994 0.03977 0.17446 0.18464 1.17424 0.81418 0.72722 0.63185 0.87643 0.90082 0.91335 0.07854 0.17140 0.18015 1.17424 0.81419 0.72834 0.63231 0.87180 0.90483 0.91487 0.07799 0.16793 0.17718 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-1.2284 4.5497 -1.3254 1.5190 -0.3901 27.1574 6.0487 0.0926 -6.2352 -5.7307 -1.0590 -8.7928 2.2747 -0.9489 0.2522 -8178.4498 -568.3827 -191.5232 149.6154 89.6771 0.6224 -5.9712 6.3192 -2.0832 -1415.3986 -1281.0957 -130.3760 0.5158 11.7959 21.4392 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545054 0.000000 1.544950 2.578116 0.000000 2.581885 1.552751 3.965279 0.000000 2.581513 3.965195 1.552960 5.163364 0.000000 3.932426 2.556420 5.133822 1.514512 6.479942 0.000000 6.368747 4.936586 7.468985 3.974429 8.872511 2.555041 0.000000 4.985098 3.651744 6.189059 2.555029 7.519419 1.359118 1.514532 0.000000 7.054474 5.619331 7.980975 4.931196 9.415972 3.644971 1.553620 2.556377 0.000000 3.930492 5.131382 2.553776 6.478157 1.514125 7.685888 10.007040 8.731807 10.438287 0.000000 8.523166 7.048993 9.410918 6.359342 10.877533 4.973676 2.576009 3.927929 1.543845 11.855491 0.000000 4.985131 6.192274 3.655418 7.520131 2.554383 8.738393 10.972685 9.687601 11.283098 1.357075 12.713249 0.000000 1.110620 2.180378 2.181037 2.807545 2.807035 4.200966 6.738595 5.355634 7.619000 4.203499 9.052252 5.355240 0.000000 1.110120 2.180538 2.180670 2.808766 2.809695 4.235351 6.531606 5.069354 7.142059 4.231617 8.662731 5.066442 1.776163 0.000000 2.184973 1.108325 2.814664 2.182818 4.263617 2.809964 4.798740 3.610283 5.177207 5.273114 6.623724 6.183638 3.098825 2.541219 0.000000 2.180503 1.109967 2.808916 2.185289 4.254937 2.765497 5.084812 4.009334 5.825093 5.243723 7.133529 6.415556 2.534489 3.096210 1.775701 0.000000 2.184663 2.816054 1.108172 4.263670 2.182530 5.279563 7.395401 6.180351 7.692660 2.801292 9.113847 3.614209 3.099066 2.539734 2.598037 3.142191 0.000000 2.180798 2.807955 1.109995 4.255198 2.185844 5.243295 7.569806 6.408628 8.128542 2.767576 9.475837 4.017384 2.536678 3.096576 3.137902 2.581442 1.775765 0.000000 2.833619 2.188452 4.269539 1.108169 5.305538 2.158418 4.193252 2.679012 5.012306 6.685134 6.502755 7.592578 3.164992 2.606569 2.525089 3.100299 4.462230 4.803157 0.000000 2.770139 2.172415 4.217801 1.111467 5.234872 2.159682 4.588473 3.256311 5.746711 6.606232 7.094627 7.726635 2.534638 3.084482 3.087775 2.541212 4.764886 4.421923 1.779500 0.000000 2.779699 4.224024 2.173679 5.245447 1.111216 6.613518 9.108926 7.736208 9.815208 2.155340 11.266581 3.246920 2.544650 3.100958 4.770628 4.422211 3.088448 2.535715 5.453754 5.078940 0.000000 2.828797 4.267943 2.189913 5.300835 1.107531 6.685831 9.005479 7.592477 9.493033 2.158751 10.997994 2.681148 3.155103 2.602747 4.465331 4.801558 2.531363 3.101557 5.209122 5.432012 1.780652 0.000000 4.312566 2.884461 5.348469 2.229445 6.752229 1.102970 2.778756 2.121494 3.914139 7.854627 5.039686 8.988531 4.481967 4.849024 3.219981 2.644258 5.551750 5.225130 3.124998 2.593445 6.831553 7.123292 0.000000 7.108004 5.755389 8.317340 4.593825 9.660013 3.263099 1.111231 2.160843 2.172281 10.866970 2.764838 11.839686 7.379749 7.196893 5.716246 5.952345 8.307200 8.457197 4.696985 5.050009 9.827292 9.743170 3.534641 0.000000 6.511724 5.019342 7.526805 4.195397 8.978157 2.681183 1.108112 2.159718 2.187391 10.047436 2.821090 11.088878 6.808597 6.852307 4.973890 4.922204 7.513585 7.464481 4.673341 4.694290 9.164793 9.243018 2.439821 1.779740 0.000000 5.056420 3.924436 6.315645 2.778478 7.534675 2.121322 2.229606 1.102955 2.890350 8.799889 4.315382 9.654967 5.486892 4.896399 3.794733 4.536597 6.250505 6.715117 2.437044 3.524589 7.795063 7.445651 3.096215 2.589772 3.125931 0.000000 6.619131 5.167861 7.371068 4.782817 8.844288 3.592725 2.180894 2.803864 1.107521 9.756031 2.186654 10.572439 7.282334 6.778183 4.584172 5.308774 6.990281 7.471417 4.956381 5.698408 9.322793 8.972205 3.771917 3.085605 2.523505 3.222216 0.000000 7.143333 5.827440 8.113821 5.080923 9.469779 4.003774 2.184106 2.765734 1.108893 10.533461 2.183044 11.290475 7.758879 7.058334 5.320008 6.226161 7.773241 8.406051 4.916602 5.944677 9.910523 9.417192 4.527811 2.537485 3.097951 2.651687 1.774681 0.000000 4.302276 5.333256 2.868172 6.741253 2.224508 7.841298 10.160225 8.966832 10.623443 1.102513 11.978724 2.121769 4.482302 4.838238 5.527574 5.212381 3.192427 2.631185 7.113787 6.822378 2.587999 3.121894 7.855285 11.052845 10.080595 9.165088 9.901562 10.829091 0.000000 9.088713 7.649252 10.096429 6.770079 11.524957 5.386806 2.840822 4.234313 2.198093 12.585711 1.106651 13.461003 9.541448 9.169846 7.317349 7.785783 9.864745 10.202039 6.838287 7.410142 11.853065 11.602039 5.515563 2.573174 3.191758 4.515892 3.111224 2.546841 12.743868 0.000000 9.118256 7.669568 9.904581 7.109982 11.368482 5.800898 3.541548 4.751770 2.203578 12.273373 1.105493 13.050017 9.741157 9.214943 7.110738 7.788179 9.495057 9.997762 7.189142 7.931000 11.844866 11.454530 5.910097 3.787021 3.833355 5.014305 2.536181 2.533498 12.416204 1.787685 0.000000 8.685121 7.160948 9.511183 6.552010 11.018902 5.090094 2.839225 4.262426 2.198368 11.943942 1.106452 12.866582 9.160335 8.959852 6.802697 7.073089 9.261792 9.446687 6.871541 7.216546 11.368273 11.247185 4.912584 3.117601 2.633553 4.878434 2.553913 3.109291 11.965836 1.785836 1.786879 0.000000 5.956951 7.083014 4.541747 8.471284 3.550195 9.629149 11.824413 10.590500 12.082335 2.146855 13.474763 1.096034 6.322988 6.110645 7.029304 7.207974 4.432331 4.729351 8.596509 8.690966 4.167808 3.774050 9.812866 12.728500 11.893334 10.600845 11.315435 12.124801 2.466590 14.267388 13.772806 13.587581 0.000000 5.111918 6.375260 3.981050 7.591906 2.826549 8.864597 11.048722 9.715144 11.318378 2.145160 12.785244 1.097470 5.536567 4.951134 6.312413 6.774500 3.853977 4.589242 7.503384 7.836656 3.559448 2.495130 9.242307 11.873302 11.272075 9.557655 10.653931 11.218428 3.111170 13.493385 13.095818 13.030773 1.867784 0.000000 2.6254889 0.1757396 0.1685987 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= 157 157 157 157 157 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 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= 6786 NPrTT= 33214 LenC2= 5687 LenP2D= 18317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.396711132853 -469.525479809286 -0.128768676433 -469.749531028794 -0.224051219508 -469.749348322956 0.000182705837 -469.750873812959 -0.001525490003 -469.751047118145 -0.000173305185 -469.751052081284 -0.000004963140 -469.751106186664 -0.000054105380 -469.751106162246 0.000000024418 -469.751106298982 -0.000000136736 -469.751106332126 -0.000000033144 -469.751106335642 -0.000000003515 -469.751106335672 -0.000000000030 -469.751106335683 -0.000000000011 -469.751106336 14 4.676957267554e+02 -2.353778386914e+03 7.837138317514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49597730e-01 8.48044610e-02 -4.13717000e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001328105 -0.005618655 -0.003920549 -0.002316113 0.002460475 0.001957686 0.000713954 0.002590725 0.001200631 0.001243779 0.000454515 -0.003921753 -0.001119461 -0.000551313 -0.003029234 -0.010796030 0.002779027 0.004933341 0.000376165 0.002097492 0.001274514 0.011130254 -0.004149845 -0.003635004 -0.001350585 -0.003281044 0.002872194 0.007518971 0.007282579 0.001029325 0.002186897 -0.000227452 -0.000526180 -0.010109763 -0.008835024 0.003370562 -0.001666647 0.008041830 -0.001580281 -0.000224543 0.001092940 0.008191280 0.001703782 -0.006414062 0.001483295 0.000391348 -0.000630377 -0.007690820 0.001080857 -0.006570016 0.001444713 0.000037891 -0.000756156 -0.007725249 0.001819317 0.000034899 0.006681509 -0.005029137 0.008704574 -0.001813223 0.000467213 0.009527020 -0.002040989 -0.001759647 -0.000786609 0.006455646 0.000459955 -0.000521638 -0.009520609 0.008985777 0.004159976 0.002450344 -0.001203323 0.001066942 -0.006829435 -0.000993754 -0.000368116 0.009490487 -0.006505406 -0.003173101 -0.001284737 -0.001971232 -0.000333625 0.007682958 0.001477382 0.000477144 -0.009978391 0.006449650 0.004171553 0.001575856 0.003338544 -0.006613939 0.001153974 0.001635256 0.000093643 -0.007510306 -0.006698050 -0.005489432 -0.000614412 -0.000601405 -0.000714931 0.008372858 0.011130254 0.004706401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.756782161056 -469.756826302719 -0.000044141663 -469.756861199673 -0.000034896954 -469.756861087606 0.000000112067 -469.756861349960 -0.000000262354 -469.756861378768 -0.000000028809 -469.756861388036 -0.000000009268 -469.756861388116 -0.000000000079 -469.756861388119 -0.000000000004 -469.756861388121 -0.000000000002 -469.756861388 10 4.669953068142e+02 -2.337198553312e+03 7.758365222228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.900662 -9.893009 -9.890462 -9.890059 -9.889890 -9.889113 -9.888992 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0.580937 0.596702 0.630452 0.643266 0.715507 0.749846 0.831872 0.836599 0.868077 0.890579 0.900597 0.941587 0.951731 0.980304 0.981666 0.998587 1.008892 1.012988 1.016865 1.034541 1.057552 1.084334 1.098913 1.108500 1.118614 1.138620 1.151665 1.160453 1.166291 1.179308 1.195216 1.232876 1.258429 1.284117 1.348693 1.380870 1.386982 1.411093 1.502863 22.403502 22.445624 22.527935 22.546911 22.597084 22.633678 22.653927 22.668184 22.678653 22.684653 22.696157 22.743888 15.957224 15.957602 15.955697 15.957449 15.957509 15.958343 15.957844 15.959136 15.958309 15.958040 15.957049 15.957757 1.361651 1.402015 1.385105 1.454295 1.460388 1.452744 1.496839 1.459883 1.308723 1.203314 1.237011 1.147169 0.870212 0.930904 0.966812 1.035065 1.057258 1.098615 1.107938 1.126516 1.056884 1.131985 1.183477 1.120506 1.172013 1.207760 1.247389 1.179270 1.099797 1.197063 1.056393 1.024699 1.431695 1.126184 1.208123 1.315048 1.388906 0.903903 0.967237 1.032297 1.000547 0.945503 1.078643 1.040523 1.087660 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PT783.600S Wed May 3 00:24:40 2017 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.381230 -0.381661 -0.384988 -0.468179 -0.463667 -0.207863 -0.437314 -0.209936 -0.355271 -0.049889 -0.692907 -0.609752 0.196189 0.201845 0.214969 0.198240 0.216385 0.199236 0.209030 0.201302 0.203565 0.208462 0.238531 0.195892 0.201424 0.237369 0.213958 0.198730 0.224405 0.210132 0.218845 0.211837 0.217047 0.225263 0.00000 -9.88911 -9.88899 -9.88802 -9.88744 -9.88716 -9.88617 -9.87874 -0.73370 -0.72312 -0.70545 -0.68058 -0.65123 -0.61652 -0.58084 -0.53954 -0.51623 -0.51165 -0.48977 -0.48403 -0.42524 -0.40921 -0.40743 -0.39373 -0.38376 -0.36872 -0.36566 -0.35742 -0.35295 -0.33469 -0.32500 -0.31763 -0.30583 -0.30376 -0.29261 -0.29008 -0.28470 -0.28161 -0.27825 -0.27439 -0.26777 -0.21833 -0.20220 -0.01787 -0.00789 0.08332 0.09119 0.10247 0.10785 0.11103 0.11521 0.12370 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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 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 -9.90066 -9.89301 -9.89046 -9.89006 -9.88989 -9.88911 -9.88899 -9.88802 -9.88744 -9.88716 -9.88617 -9.87874 -0.73370 -0.72312 -0.70545 -0.68058 -0.65123 -0.61652 -0.58084 -0.53954 -0.51623 -0.51165 -0.48977 -0.48403 -0.42524 -0.40921 -0.40743 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-0.17323 -0.08791 -0.16297 0.53170 -0.20780 -0.04481 0.12493 0.45388 -0.04805 -0.78087 0.51030 1.63898 -0.77821 0.43937 -1.96575 -0.50591 -0.07472 -0.10329 0.39447 -0.39886 0.33921 0.46299 -0.05939 0.50590 0.39975 -0.30427 0.35360 -0.36043 0.23445 -0.35922 -0.17229 0.25612 -0.05981 -0.34263 0.64306 -0.40801 -0.32650 -0.42577 0.30643 0.05245 1.18162 0.47422 -0.08854 1.12635 2.15180 0.07320 -1.17350 0.00806 1.42963 -1.65276 -0.04682 -0.39124 -0.29678 -0.02769 0.01733 -0.00754 -0.00718 0.02710 -0.02211 -0.02849 -0.00559 0.02476 -0.01326 0.08397 0.00753 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.17431 0.81422 0.72411 0.61801 0.86036 0.88818 0.90370 0.05013 0.14527 0.18370 1.17432 0.81423 0.72551 0.61434 0.85318 0.89048 0.90324 0.04309 0.17411 0.18513 1.17432 0.81423 0.72538 0.61647 0.84849 0.89524 0.90375 0.04332 0.17599 0.18402 1.17429 0.81420 0.72537 0.64857 0.86683 0.89166 0.90799 0.08012 0.16864 0.17881 1.17429 0.81421 0.72644 0.64853 0.86121 0.89650 0.91030 0.07982 0.16538 0.17898 1.17448 0.81407 0.75534 0.48277 0.89397 0.76583 0.91356 0.04561 0.23247 0.11817 1.17430 0.81422 0.72690 0.64129 0.88417 0.87116 0.90919 0.12039 0.11084 0.17789 1.17448 0.81409 0.75611 0.48286 0.89314 0.76659 0.91355 0.03522 0.23898 0.12040 1.17433 0.81431 0.72690 0.59938 0.87226 0.86442 0.90720 0.08700 0.11676 0.18476 1.17452 0.81413 0.76251 0.44611 0.83845 0.79813 0.92288 0.08238 0.12665 0.06775 1.17426 0.81437 0.72525 0.68391 0.87357 0.91491 0.91091 0.14605 0.22511 0.22025 1.17446 0.81429 0.75421 0.58501 0.86029 0.82355 0.92457 0.21415 0.24632 0.20119 0.51324 0.30002 0.51395 0.28952 0.51346 0.27450 0.51395 0.29275 0.51343 0.27310 0.51377 0.29261 0.51364 0.28142 0.51041 0.29439 0.51002 0.29202 0.51301 0.28204 0.51591 0.26008 0.51022 0.29819 0.51352 0.28607 0.51595 0.26134 0.51363 0.27524 0.51442 0.29002 0.51560 0.27273 0.51061 0.28128 0.51119 0.27176 0.51098 0.27836 0.51328 0.27306 0.51302 0.26984 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.361992 -0.377631 -0.381217 -0.456470 -0.455657 -0.196260 -0.430352 -0.195422 -0.347307 -0.033520 -0.688596 -0.598043 0.186737 0.196524 0.212036 0.193304 0.213471 0.193620 0.204940 0.195200 0.197961 0.204953 0.224012 0.191595 0.200417 0.222705 0.211136 0.195557 0.211676 0.208105 0.217051 0.210665 0.213661 0.217141 0.00000 1.67067446e-01 5.21521446e-02 -3.67603383e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4246 0.1326 -0.0934 0.4546 -81.1879 -79.6279 -73.8724 -1.2702 1.1541 -0.4474 -2.9585 -1.3985 4.3570 -1.2702 1.1541 -0.4474 34.8350 5.6395 0.1428 -6.9489 -9.7745 -0.3366 -8.6658 2.1160 -0.9712 0.4877 -8435.4649 -565.1584 -192.3894 171.7895 71.8561 6.6595 -5.5064 8.0394 -1.7506 -1461.0047 -1329.4616 -130.4240 -0.3176 11.5343 23.4751 0 -469.7568614 3.101E-9 3.321E-5 -2.1995702,-1.0397625,3.2393326,-0.944372,0.8580143,-0.3326031 C01 [X(C12H22)] 0.1670674 0.0521521 -0.0367603 @ -0.000019070 0.000078676 0.000050873 0.000073220 -0.000017043 -0.000008927 -0.000066474 -0.000021091 -0.000006495 -0.000079337 -0.000004414 0.000021217 0.000068239 -0.000021225 -0.000009167 0.000051880 -0.000014011 -0.000053798 0.000066567 -0.000150514 0.000019858 -0.000061948 -0.000009522 0.000025533 -0.000057380 0.000125803 -0.000043947 0.000027523 0.000031377 -0.000036817 0.000017336 -0.000000016 -0.000004654 -0.000023351 -0.000040382 0.000060082 0.000001207 -0.000005585 -0.000017040 0.000003891 0.000000695 -0.000002705 -0.000007304 -0.000014534 0.000008791 -0.000014927 0.000001899 -0.000010596 0.000013795 -0.000011695 0.000010298 0.000013524 0.000003027 -0.000009349 0.000011420 0.000008918 0.000004370 0.000007672 0.000008869 -0.000024417 -0.000007203 0.000021209 -0.000013260 -0.000013126 0.000005088 0.000013824 0.000003239 0.000010440 -0.000006818 0.000001137 0.000044616 0.000000012 -0.000002213 0.000013890 -0.000017834 0.000002284 0.000001464 0.000008661 -0.000003870 -0.000033037 0.000006700 0.000021894 -0.000018309 0.000029106 -0.000023493 -0.000005568 -0.000004253 0.000005692 0.000002154 0.000003689 -0.000015491 -0.000020523 0.000025716 -0.000002441 -0.000005876 -0.000003394 -0.000003563 0.000012503 -0.000021573 0.000010669 0.000022716 0.000006312 144.1284 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000032936 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23039.inp" -scrdir="/scratch/" chk=000032936-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 000032936 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000171 0.000036 0.017132 0.006240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.516632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.6098633784 164 376 164 47 47 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545054 0.000000 1.544950 2.578116 0.000000 2.581886 1.552752 3.965280 0.000000 2.581512 3.965195 1.552960 5.163364 0.000000 3.932427 2.556420 5.133822 1.514512 6.479941 0.000000 6.368748 4.936587 7.468985 3.974429 8.872511 2.555041 0.000000 4.985099 3.651744 6.189060 2.555029 7.519419 1.359118 1.514533 0.000000 7.054475 5.619332 7.980975 4.931196 9.415973 3.644971 1.553620 2.556378 0.000000 3.930491 5.131381 2.553776 6.478156 1.514125 7.685888 10.007040 8.731807 10.438287 0.000000 8.523166 7.048993 9.410918 6.359342 10.877533 4.973676 2.576009 3.927929 1.543844 11.855490 0.000000 4.985130 6.192275 3.655418 7.520131 2.554383 8.738394 10.972686 9.687601 11.283099 1.357075 12.713249 0.000000 1.110620 2.180377 2.181037 2.807545 2.807034 4.200965 6.738595 5.355634 7.619000 4.203498 9.052252 5.355240 0.000000 1.110120 2.180537 2.180670 2.808766 2.809694 4.235351 6.531606 5.069354 7.142060 4.231616 8.662731 5.066442 1.776163 0.000000 2.184973 1.108325 2.814665 2.182818 4.263617 2.809964 4.798740 3.610282 5.177207 5.273114 6.623723 6.183639 3.098825 2.541219 0.000000 2.180502 1.109966 2.808915 2.185289 4.254936 2.765497 5.084812 4.009334 5.825093 5.243722 7.133528 6.415556 2.534489 3.096209 1.775701 0.000000 2.184663 2.816053 1.108172 4.263670 2.182531 5.279563 7.395401 6.180350 7.692661 2.801292 9.113846 3.614210 3.099066 2.539734 2.598037 3.142190 0.000000 2.180797 2.807954 1.109995 4.255198 2.185844 5.243295 7.569806 6.408628 8.128542 2.767576 9.475837 4.017384 2.536678 3.096575 3.137901 2.581441 1.775764 0.000000 2.833619 2.188452 4.269539 1.108169 5.305538 2.158418 4.193253 2.679012 5.012307 6.685134 6.502755 7.592579 3.164992 2.606569 2.525089 3.100299 4.462229 4.803157 0.000000 2.770140 2.172416 4.217802 1.111468 5.234872 2.159682 4.588473 3.256311 5.746711 6.606232 7.094627 7.726636 2.534638 3.084482 3.087776 2.541212 4.764886 4.421923 1.779501 0.000000 2.779699 4.224024 2.173679 5.245447 1.111215 6.613518 9.108926 7.736207 9.815208 2.155340 11.266580 3.246920 2.544650 3.100958 4.770628 4.422211 3.088448 2.535715 5.453753 5.078940 0.000000 2.828797 4.267942 2.189913 5.300834 1.107531 6.685830 9.005479 7.592477 9.493033 2.158751 10.997993 2.681148 3.155102 2.602747 4.465331 4.801558 2.531362 3.101556 5.209121 5.432012 1.780652 0.000000 4.312567 2.884461 5.348469 2.229446 6.752230 1.102970 2.778756 2.121494 3.914139 7.854627 5.039686 8.988532 4.481967 4.849025 3.219982 2.644259 5.551750 5.225130 3.124998 2.593445 6.831553 7.123292 0.000000 7.108004 5.755389 8.317339 4.593824 9.660012 3.263098 1.111230 2.160842 2.172281 10.866969 2.764837 11.839686 7.379748 7.196893 5.716246 5.952345 8.307199 8.457196 4.696985 5.050009 9.827291 9.743170 3.534640 0.000000 6.511724 5.019342 7.526805 4.195397 8.978156 2.681183 1.108112 2.159718 2.187391 10.047435 2.821090 11.088878 6.808596 6.852306 4.973889 4.922204 7.513584 7.464481 4.673341 4.694289 9.164792 9.243017 2.439820 1.779740 0.000000 5.056420 3.924437 6.315645 2.778478 7.534675 2.121322 2.229606 1.102956 2.890350 8.799889 4.315382 9.654967 5.486891 4.896399 3.794733 4.536598 6.250505 6.715117 2.437044 3.524589 7.795063 7.445651 3.096215 2.589771 3.125930 0.000000 6.619131 5.167861 7.371068 4.782817 8.844288 3.592725 2.180894 2.803864 1.107521 9.756031 2.186654 10.572439 7.282334 6.778183 4.584172 5.308774 6.990281 7.471417 4.956381 5.698408 9.322792 8.972205 3.771917 3.085604 2.523505 3.222216 0.000000 7.143334 5.827441 8.113822 5.080923 9.469779 4.003775 2.184106 2.765735 1.108894 10.533461 2.183044 11.290475 7.758879 7.058335 5.320009 6.226161 7.773241 8.406051 4.916602 5.944677 9.910523 9.417192 4.527811 2.537485 3.097951 2.651687 1.774681 0.000000 4.302276 5.333256 2.868171 6.741253 2.224508 7.841298 10.160225 8.966832 10.623443 1.102513 11.978723 2.121769 4.482302 4.838238 5.527574 5.212381 3.192427 2.631185 7.113787 6.822379 2.587999 3.121894 7.855285 11.052845 10.080595 9.165088 9.901562 10.829091 0.000000 9.088712 7.649251 10.096429 6.770078 11.524957 5.386806 2.840822 4.234312 2.198092 12.585711 1.106651 13.461003 9.541447 9.169846 7.317348 7.785783 9.864744 10.202038 6.838287 7.410142 11.853064 11.602039 5.515562 2.573174 3.191758 4.515891 3.111223 2.546841 12.743868 0.000000 9.118257 7.669569 9.904581 7.109982 11.368482 5.800899 3.541548 4.751771 2.203578 12.273373 1.105493 13.050018 9.741157 9.214943 7.110738 7.788179 9.495057 9.997762 7.189142 7.931000 11.844866 11.454530 5.910097 3.787021 3.833355 5.014306 2.536182 2.533498 12.416204 1.787685 0.000000 8.685121 7.160948 9.511183 6.552010 11.018902 5.090094 2.839226 4.262426 2.198369 11.943942 1.106452 12.866582 9.160335 8.959852 6.802697 7.073089 9.261792 9.446687 6.871541 7.216546 11.368273 11.247185 4.912584 3.117601 2.633554 4.878434 2.553913 3.109291 11.965836 1.785836 1.786879 0.000000 5.956950 7.083013 4.541746 8.471284 3.550195 9.629149 11.824414 10.590500 12.082335 2.146856 13.474763 1.096034 6.322989 6.110645 7.029304 7.207973 4.432331 4.729351 8.596509 8.690967 4.167808 3.774050 9.812866 12.728499 11.893334 10.600846 11.315435 12.124801 2.466591 14.267388 13.772806 13.587581 0.000000 5.111918 6.375260 3.981050 7.591906 2.826550 8.864597 11.048722 9.715144 11.318379 2.145161 12.785245 1.097471 5.536567 4.951134 6.312414 6.774500 3.853978 4.589243 7.503384 7.836657 3.559448 2.495130 9.242308 11.873302 11.272075 9.557655 10.653932 11.218428 3.111171 13.493385 13.095818 13.030773 1.867784 0.000000 C12H22 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,5,7,3,8,1,6,2,4/CRV:1.3,3.3,8.3,10.3/rA:34CCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s6s7;s7;s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6254891 0.1757396 0.1685987 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= 6786 NPrTT= 33214 LenC2= 5687 LenP2D= 18317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.429065180659 -469.546284678066 -0.117219497407 -469.755426180421 -0.209141502355 -469.755295671001 0.000130509420 -469.756689390538 -0.001393719537 -469.756816057147 -0.000126666609 -469.756822193569 -0.000006136423 -469.756854492750 -0.000032299180 -469.756854502270 -0.000000009520 -469.756854579570 -0.000000077300 -469.756854613483 -0.000000033913 -469.756854617854 -0.000000004371 -469.756854617897 -0.000000000043 -469.756854617906 -0.000000000009 -469.756854618 14 4.669953304053e+02 -2.337198580772e+03 7.758365323706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793090. 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= 13530 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= 5.50D-15 1.00D-09 XBig12= 1.81D+02 7.64D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.50D-15 1.00D-09 XBig12= 4.60D+01 2.19D+00. 102 vectors produced by pass 2 Test12= 5.50D-15 1.00D-09 XBig12= 8.52D-02 3.00D-02. 100 vectors produced by pass 3 Test12= 5.50D-15 1.00D-09 XBig12= 9.97D-06 2.40D-04. 35 vectors produced by pass 4 Test12= 5.50D-15 1.00D-09 XBig12= 3.34D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.00D-09 XBig12= 7.68D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.374 3.846 109.983 0.333 3.729 110.554 237.078 8.766 176.942 -4.564 15.869 199.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.500S Wed May 3 00:29:44 2017 -9.90066 -9.89301 -9.89046 -9.89006 -9.88989 -9.88911 -9.88899 -9.88802 -9.88744 -9.88716 -9.88617 -9.87874 -0.73370 -0.72312 -0.70545 -0.68058 -0.65123 -0.61652 -0.58084 -0.53954 -0.51623 -0.51165 -0.48977 -0.48403 -0.42524 -0.40921 -0.40743 -0.39373 -0.38376 -0.36872 -0.36566 -0.35742 -0.35295 -0.33469 -0.32500 -0.31763 -0.30583 -0.30376 -0.29261 -0.29008 -0.28470 -0.28161 -0.27825 -0.27439 -0.26777 -0.21833 -0.20220 -0.01787 -0.00789 0.08332 0.09119 0.10247 0.10786 0.11103 0.11521 0.12370 0.12420 0.13348 0.13860 0.14494 0.15290 0.16192 0.16510 0.16636 0.17210 0.17577 0.18066 0.18363 0.18811 0.19043 0.19299 0.20303 0.20632 0.21336 0.21973 0.22787 0.23348 0.23997 0.24597 0.25786 0.27235 0.27698 0.28249 0.29339 0.29622 0.30247 0.30923 0.31047 0.31259 0.32690 0.33393 0.34284 0.34759 0.35175 0.37285 0.37558 0.38347 0.38518 0.39486 0.40946 0.41764 0.43854 0.44113 0.44872 0.47376 0.48335 0.49152 0.50064 0.50952 0.51626 0.53867 0.55744 0.56545 0.58094 0.59670 0.63046 0.64327 0.71551 0.74985 0.83187 0.83660 0.86808 0.89058 0.90060 0.94159 0.95173 0.98031 0.98167 0.99859 1.00889 1.01299 1.01687 1.03454 1.05755 1.08433 1.09891 1.10850 1.11861 1.13862 1.15166 1.16045 1.16629 1.17931 1.19522 1.23288 1.25843 1.28412 1.34869 1.38087 1.38698 1.41109 1.50286 22.40350 22.44562 22.52794 22.54691 22.59708 22.63368 22.65393 22.66819 22.67865 22.68465 22.69616 22.74389 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.361985 -0.377628 -0.381215 -0.456472 -0.455650 -0.196264 -0.430312 -0.195419 -0.347305 -0.033533 -0.688597 -0.598039 0.186736 0.196520 0.212037 0.193302 0.213469 0.193618 0.204936 0.195199 0.197961 0.204952 0.224012 0.191583 0.200408 0.222699 0.211131 0.195554 0.211677 0.208104 0.217052 0.210664 0.213659 0.217144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.021271 0.027711 0.025873 -0.056336 -0.052738 0.027748 -0.038320 0.027280 0.059380 0.178144 -0.052777 -0.167236 0.00000 -1.66545968e-01 -5.39545520e-02 -3.65867032e-02 1.83373989e+02 3.84602555e+00 1.09982553e+02 3.33183839e-01 3.72877430e+00 1.10554087e+02 -8.2474 -3.9294 -0.0009 -0.0007 -0.0003 11.6169 24.0908 29.6443 44.4034 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 22.6051 29.4641 44.2678 59.4627 75.1572 80.9487 104.5208 119.0772 127.7633 143.0349 198.9527 215.7358 232.9675 275.2094 313.1930 366.0083 396.0583 433.4164 461.6252 536.4001 636.9035 722.7211 739.3496 747.6953 792.7960 819.9664 863.7473 888.8613 911.5827 927.7451 940.4312 969.3192 985.5829 995.3877 1002.4772 1021.3177 1043.1781 1052.8850 1064.0479 1066.3391 1073.4474 1095.5085 1103.2918 1164.6697 1178.4357 1209.0544 1221.6265 1230.2303 1253.0390 1265.4707 1268.0002 1276.6973 1281.7718 1284.4042 1292.2244 1298.6628 1301.1910 1321.3700 1336.5028 1345.2449 1347.9970 1388.1142 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