Gaussian 09 GINC-KIMIK2075 CBGUSER 000140552 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8953.inp" -scrdir="/scratch/" chk=000140552.chk nprocshared=4 mem=3GB #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 000140552 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 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 3 7 8 13 4 9 10 14 5 15 16 6 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 1.5432 1.5312 1.5291 1.0967 1.5433 1.5291 1.5313 1.0971 1.5317 1.0984 1.0979 1.5317 1.0985 1.0987 1.4684 1.0945 1.097 1.4683 1.0951 1.095 1.0959 1.0952 1.0939 1.0952 1.095 1.0951 1.0955 1.0944 1.0948 1.095 1.0945 1.0957 1.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 8 4 4 4 9 9 10 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 11 11 19 4 4 4 12 12 21 1 1 1 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 2 2 2 32 32 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 13 8 13 13 9 10 14 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.6665 112.4636 109.2796 109.7285 108.2863 107.3053 112.5434 109.6561 107.8554 109.7324 108.4992 108.449 115.3779 108.4635 109.1594 108.9808 108.2801 106.1947 115.4903 109.0501 108.1366 109.2781 108.7834 105.6464 112.1749 111.1523 108.2362 110.4517 108.649 105.9245 112.2841 110.2165 110.2852 108.5886 108.2404 107.0591 110.5665 111.4548 111.7579 107.7388 106.6552 108.4624 111.222 110.5839 110.9598 107.9954 108.1212 107.8284 110.2781 112.2454 110.7786 107.3371 107.6956 108.3336 111.0251 112.2572 110.1797 108.3483 107.5303 107.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 5 6 5 6 11 12 11 12 12 11 12 11 13 13 13 13 -1 -1 -2 -2 179.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3638 179.2028 181.1014 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 7 7 7 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 15 16 5 15 16 5 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 4 21 22 4 21 22 4 21 22 58.0213 -179.4374 -64.1419 -179.5887 -57.0474 58.248 -60.5343 62.007 177.3024 174.3914 54.5828 -66.9652 50.3886 -69.42 169.032 -66.44 173.7514 52.2033 -61.2827 58.7074 178.3166 61.0722 -178.9377 -59.3286 178.5152 -61.4947 58.1145 -58.0176 178.507 64.0915 64.4246 -59.0508 -173.4663 -177.6638 58.8608 -55.5547 -172.6818 67.6911 -53.5527 64.919 -54.7081 -175.9519 -53.4099 -173.0369 65.7192 53.4904 -67.956 172.507 177.5892 56.1428 -63.3942 -64.0509 174.5027 54.9657 62.4451 -61.7689 -177.6962 -59.82 175.966 60.0387 -174.9221 60.864 -55.0634 177.5079 -61.2919 56.7036 -59.1368 62.0635 -179.9411 55.7452 176.9454 -65.0591 -26.191 -148.6187 95.1062 98.3527 -24.0751 -140.3502 -145.2861 92.2862 -23.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 6160 LenP2D= 20142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.06D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00123 0.00243 0.00285 0.00347 0.00363 0.00375 0.00383 0.00510 0.02572 0.02804 0.03295 0.03369 0.03484 0.03631 0.03873 0.04117 0.04713 0.04770 0.04785 0.04801 0.04891 0.04914 0.04983 0.05251 0.05434 0.05450 0.05489 0.05498 0.05536 0.05545 0.05561 0.05580 0.05899 0.06232 0.08574 0.08662 0.08759 0.10020 0.12345 0.12414 0.12509 0.13214 0.15920 0.15982 0.15997 0.16000 0.16000 0.16002 0.16004 0.16010 0.16012 0.16080 0.16225 0.16342 0.16896 0.17110 0.17516 0.17921 0.21759 0.22087 0.22853 0.23578 0.28378 0.28564 0.29217 0.29325 0.29513 0.29570 0.29844 0.31755 0.33856 0.33889 0.33908 0.33939 0.34027 0.34047 0.34109 0.34146 0.34178 0.34184 0.34218 0.34232 0.34240 0.34241 0.34269 0.34281 0.34288 0.34328 0.34355 0.34547 0.34965 0.35574 0.35973 0.37218 1.05492 RFO step: Lambda=-1.73369272D-08. 1 2 3 0.00743551 0.00002608 0.00000000 0.00001545 0.00000048 0.00000048 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 A61 A62 A63 A64 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 2.93074 2.92413 2.92367 2.09716 2.93840 2.92680 2.92649 2.09961 2.94249 2.09376 2.09807 2.94241 2.09352 2.09372 2.79106 2.09395 2.09503 2.78776 2.09353 2.09346 2.08999 2.09381 2.08824 2.09349 2.09073 2.09013 2.08986 2.09091 2.09066 2.09054 2.09073 2.09001 2.33599 1.95782 1.92078 1.87443 1.93045 1.88642 1.89160 1.96133 1.96257 1.85012 1.93739 1.87310 1.87262 2.00724 1.90030 1.90368 1.89334 1.88775 1.86659 2.00204 1.90702 1.90623 1.89092 1.89084 1.86168 1.98467 1.91244 1.89736 1.90903 1.90471 1.85081 1.96879 1.91223 1.91237 1.90501 1.90446 1.85765 1.93282 1.93323 1.95260 1.87990 1.87558 1.88699 1.93334 1.94285 1.94044 1.88134 1.87927 1.88406 1.93377 1.94577 1.94133 1.87330 1.88404 1.88282 1.94207 1.94619 1.93333 1.88303 1.88364 1.87273 3.14119 3.13545 3.13650 3.14229 1.07927 -3.07551 -1.04443 -3.04672 -0.91832 1.11276 -0.99101 1.13739 -3.11471 3.11242 1.02783 -1.07886 0.96066 -1.12394 3.05256 -1.10756 3.09102 0.98434 -1.08918 1.00388 3.10515 1.08388 -3.10625 -1.00498 -3.13423 -1.04118 1.06010 -1.09541 3.06102 1.03064 1.10579 -1.02096 -3.05134 -3.13637 1.02006 -1.01032 -3.01274 1.18532 -0.91699 1.05568 -1.02945 -3.13175 -0.98556 -3.07069 1.11019 0.92378 -1.17959 3.01921 3.13786 1.03450 -1.04990 -1.10378 3.07604 0.99165 1.03969 -1.10254 -3.11796 -1.09247 3.04849 1.03306 -3.11118 1.02977 -0.98565 -3.13963 -1.01373 1.01825 -1.00414 1.12176 -3.12944 1.00915 3.13505 -1.11616 -0.60347 -2.73390 1.52359 1.54073 -0.58970 -2.61539 -2.72263 1.43013 -0.59556 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00004 -0.00001 0.00013 -0.00001 -0.00005 0.00005 0.00000 -0.00002 -0.00006 -0.00004 0.00000 -0.00007 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 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-0.00024 -0.00026 -0.00024 -0.00048 -0.00050 -0.00048 -0.00040 -0.00042 -0.00040 0.00032 0.00019 0.00024 0.00023 0.00010 0.00015 0.00024 0.00011 0.00016 -0.00217 -0.00223 -0.00234 -0.00221 -0.00227 -0.00238 -0.00213 -0.00219 -0.00230 -0.00378 -0.00378 -0.00376 -0.00351 -0.00351 -0.00349 -0.00353 -0.00353 -0.00351 0.00000 -0.00004 -0.00004 0.00002 0.00012 0.00002 0.00000 -0.00001 -0.00008 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00011 0.00012 -0.00001 0.00006 0.00000 0.00009 0.00006 -0.00002 0.00001 -0.00010 -0.00006 0.00001 -0.00001 0.00008 -0.00010 0.00003 0.00000 0.00009 0.00000 0.00001 -0.00009 0.00002 -0.00004 0.00001 -0.00001 -0.00008 0.00011 -0.00003 -0.00001 0.00006 0.00002 -0.00002 0.00000 -0.00008 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00005 0.00000 0.00002 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-0.00125 -0.00138 -0.00138 -0.00131 -0.00137 -0.00136 -0.00130 -0.00119 -0.00122 -0.00119 -0.00125 -0.00128 -0.00125 -0.00133 -0.00135 -0.00132 0.00076 0.00049 0.00060 0.00076 0.00049 0.00060 0.00082 0.00054 0.00065 -0.00314 -0.00315 -0.00324 -0.00319 -0.00320 -0.00329 -0.00319 -0.00320 -0.00329 -0.00580 -0.00595 -0.00570 -0.00527 -0.00541 -0.00517 -0.00540 -0.00555 -0.00530 2.93077 2.92410 2.92362 2.09715 2.93846 2.92685 2.92645 2.09958 2.94254 2.09373 2.09804 2.94245 2.09351 2.09369 2.79103 2.09390 2.09501 2.78768 2.09350 2.09343 2.08998 2.09381 2.08821 2.09347 2.09072 2.09010 2.08985 2.09089 2.09063 2.09053 2.09072 2.08999 2.33595 1.95781 1.92073 1.87449 1.93044 1.88645 1.89159 1.96124 1.96269 1.85016 1.93735 1.87304 1.87266 2.00729 1.90031 1.90372 1.89326 1.88770 1.86661 2.00205 1.90707 1.90618 1.89077 1.89098 1.86168 1.98477 1.91246 1.89722 1.90917 1.90462 1.85078 1.96894 1.91208 1.91236 1.90501 1.90447 1.85765 1.93281 1.93325 1.95263 1.87988 1.87554 1.88699 1.93336 1.94285 1.94043 1.88133 1.87927 1.88404 1.93384 1.94575 1.94132 1.87327 1.88407 1.88279 1.94212 1.94622 1.93328 1.88301 1.88364 1.87271 3.14155 3.13585 3.13611 3.14245 1.07988 -3.07495 -1.04382 -3.04617 -0.91782 1.11331 -0.99047 1.13789 -3.11417 3.11263 1.02805 -1.07868 0.96095 -1.12364 3.05282 -1.10728 3.09132 0.98460 -1.08907 1.00399 3.10525 1.08393 -3.10620 -1.00494 -3.13416 -1.04110 1.06016 -1.09841 3.05818 1.02779 1.10277 -1.02383 -3.05422 -3.13926 1.01733 -1.01306 -3.01407 1.18399 -0.91824 1.05430 -1.03082 -3.13306 -0.98693 -3.07205 1.10889 0.92259 -1.18080 3.01802 3.13661 1.03322 -1.05114 -1.10511 3.07468 0.99032 1.04046 -1.10204 -3.11736 -1.09170 3.04898 1.03366 -3.11037 1.03032 -0.98500 3.14041 -1.01688 1.01500 -1.00733 1.11856 -3.13273 1.00596 3.13185 -1.11945 -0.60927 -2.73985 1.51790 1.53546 -0.59512 -2.62056 -2.72803 1.42459 -0.60086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.029128 0.007434 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.126161e-07 Optimization completed on the basis of negligible forces. -- 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 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 3 7 8 13 4 9 10 14 5 15 16 6 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 1.5509 1.5474 1.5471 1.1098 1.5549 1.5488 1.5486 1.1111 1.5571 1.108 1.1102 1.5571 1.1078 1.1079 1.477 1.1081 1.1086 1.4752 1.1079 1.1078 1.106 1.108 1.105 1.1078 1.1064 1.106 1.1059 1.1065 1.1063 1.1063 1.1064 1.106 1.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 7 8 4 4 4 9 9 10 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 11 11 19 4 4 4 12 12 21 1 1 1 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 2 2 2 32 32 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 13 8 13 13 9 10 14 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.175 110.0524 107.397 110.6067 108.084 108.3806 112.3761 112.4469 106.0039 111.0041 107.321 107.2932 115.0062 108.8791 109.0728 108.4803 108.1602 106.9479 114.7086 109.2643 109.2187 108.3416 108.3373 106.6664 113.7132 109.5745 108.711 109.3793 109.1321 106.0438 112.8031 109.5628 109.5709 109.1489 109.1176 106.4352 110.7427 110.7662 111.8758 107.7101 107.4626 108.1165 110.7725 111.3168 111.1788 107.7929 107.674 107.9485 110.797 111.4843 111.2303 107.332 107.9477 107.8778 111.2724 111.5083 110.7716 107.8898 107.9245 107.2993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 5 6 5 11 12 11 12 11 12 13 13 13 -1 -1 -2 179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6483 179.7081 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 7 7 7 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 15 16 5 15 16 5 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 4 21 22 4 21 22 4 21 61.8378 -176.2137 -59.8412 -174.5644 -52.6159 63.7566 -56.7809 65.1676 -178.4599 178.3288 58.8901 -61.8141 55.0419 -64.3967 174.8991 -63.4588 177.1026 56.3984 -62.4052 57.5181 177.9122 62.1016 -177.9751 -57.5809 -179.5783 -59.655 60.7392 -62.7626 175.3834 59.0511 63.3571 -58.4968 -174.8291 -179.7006 58.4454 -57.8869 -172.6172 67.9136 -52.5396 60.4863 -58.9829 -179.4361 -56.4684 -175.9375 63.6092 52.9286 -67.5853 172.9879 179.7861 59.2723 -60.1546 -63.2422 176.2439 56.8171 59.57 -63.1707 -178.6462 -62.5938 174.6655 59.19 -178.2576 59.0017 -56.4738 180.1123 -58.0824 58.3413 -57.533 64.2722 -179.304 57.82 179.6252 -63.951 -34.5765 -156.6409 87.2955 88.2771 -33.7874 -149.851 -155.995 81.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527845 0.000000 1.543197 6.818547 0.000000 5.038687 1.543340 5.294098 0.000000 2.598825 6.423788 1.531749 4.911912 0.000000 5.052283 2.600546 4.903329 1.531737 4.137124 0.000000 1.531245 7.205030 2.513302 5.733253 3.041718 5.677337 0.000000 1.529058 7.397784 2.553956 6.008814 3.946293 6.254204 2.502688 0.000000 7.361049 1.529072 7.405715 2.555276 6.986934 3.100776 8.219622 8.180117 0.000000 7.338042 1.531275 7.643413 2.513282 7.024535 3.107273 7.750917 8.362751 2.502783 0.000000 3.096307 5.016169 2.490080 3.539941 1.468442 2.669078 3.676528 4.491380 5.574297 5.597004 0.000000 3.877354 3.891768 3.535398 2.491539 2.669246 1.468292 4.492436 5.196580 4.437991 4.449991 1.200913 0.000000 1.096738 5.480905 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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 0.81419 0.72641 0.52521 0.91181 0.85862 0.85420 0.12884 0.03074 0.00388 1.17432 0.81418 0.72552 0.54199 0.85762 0.90682 0.85663 0.03992 0.12765 -0.00291 1.17430 0.81420 0.72770 0.61374 0.90473 0.85899 0.89922 0.16761 0.04689 0.17466 1.17430 0.81419 0.72719 0.61276 0.88033 0.85346 0.92973 0.08782 0.08414 0.23407 1.17420 0.81422 0.72665 0.64512 0.85323 0.91640 0.93919 0.09811 0.14192 0.19708 1.17419 0.81420 0.72843 0.63076 0.86395 0.90066 0.94817 0.12404 0.09731 0.22509 1.17423 0.81430 0.72648 0.68436 0.91266 0.92278 0.88547 0.22744 0.23463 0.15361 1.17423 0.81428 0.72680 0.68525 0.90900 0.89828 0.91228 0.20401 0.18436 0.21072 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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:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670150 0.000000 1.550882 7.015179 0.000000 5.158697 1.554933 5.473823 0.000000 2.621338 6.514088 1.557100 4.997532 0.000000 5.133713 2.620366 5.016711 1.557056 4.188307 0.000000 1.547384 7.268093 2.571223 5.787126 3.152380 5.780669 0.000000 1.547138 7.566305 2.538562 6.143629 3.961330 6.316527 2.544246 0.000000 7.452076 1.548794 7.594205 2.578791 7.121035 3.164144 8.274931 8.239585 0.000000 7.559074 1.548629 7.864874 2.579722 7.126167 3.171346 7.917164 8.624424 2.552731 0.000000 3.123480 5.088748 2.540815 3.609287 1.476965 2.711362 3.770509 4.501005 5.689659 5.692790 0.000000 3.939775 3.925337 3.629616 2.526100 2.713111 1.475220 4.600823 5.236545 4.512590 4.516545 1.236154 0.000000 1.109771 5.595682 2.160099 4.108908 2.816312 4.258578 2.166123 2.169803 6.406296 6.535572 2.746724 3.251406 0.000000 6.845342 1.111064 7.405285 2.145904 7.090348 3.531782 7.409326 7.588923 2.158212 2.157700 5.740569 4.670544 5.740234 0.000000 2.178267 6.926139 1.107972 5.446184 2.178504 4.993103 3.516743 2.704459 7.295463 7.925922 2.808220 3.720976 2.512179 7.324443 0.000000 2.182475 8.114546 1.110250 6.568863 2.175970 6.060790 2.807514 2.799733 8.695034 8.924307 3.468273 4.634491 3.079997 8.502102 1.782532 0.000000 4.826014 2.186736 5.361795 1.107844 4.905443 2.176553 5.190884 5.877325 3.525766 2.808354 3.639459 2.749081 3.791006 2.454347 5.538808 6.414335 0.000000 4.708620 2.186220 5.085440 1.107948 4.904908 2.176572 5.565472 5.477728 2.810845 3.525716 3.641661 2.751254 3.633320 2.449926 4.901416 6.193771 1.777336 0.000000 2.901298 6.948405 2.192827 5.446915 1.108069 4.677761 2.844246 4.331062 7.727213 7.379514 2.120223 3.255270 3.213681 7.500776 3.094394 2.498246 5.155797 5.503246 0.000000 3.553202 7.150808 2.182018 5.695314 1.108643 4.670910 4.132768 4.719136 7.586763 7.735258 2.117508 3.248993 3.821181 7.824757 2.490379 2.468595 5.747246 5.613470 1.770854 0.000000 5.853609 2.858641 5.715999 2.192474 4.674459 1.107851 6.277066 7.149568 3.524391 2.820908 3.249713 2.115609 5.032669 3.845684 5.828673 6.699396 2.534858 3.094230 4.964881 5.107516 0.000000 5.752985 2.860735 5.453552 2.192551 4.669748 1.107812 6.585495 6.821036 2.814327 3.537849 3.248306 2.115181 4.911058 3.844527 5.223385 6.484350 3.094201 2.532761 5.320282 4.952845 1.774559 0.000000 2.197685 7.338414 3.531962 5.954260 4.167453 6.216267 1.105977 2.760213 8.443443 7.989900 4.568598 5.213340 2.534219 7.319574 4.354520 3.810759 5.238235 5.710047 3.870896 5.189996 6.708608 7.078548 0.000000 2.199506 8.333908 2.824357 6.832842 3.507034 6.707857 1.107999 2.836858 9.301231 8.963268 4.452806 5.431247 3.096656 8.505333 3.813812 2.605718 6.266744 6.600850 3.079172 4.301797 7.179047 7.467640 1.787846 0.000000 2.211280 6.874231 2.863094 5.410720 2.852600 5.266942 1.105050 3.517852 7.955049 7.337257 3.322357 4.104096 2.504740 7.113373 3.879273 3.209505 4.749962 5.398803 2.275367 3.858550 5.597827 6.153161 1.782644 1.791717 0.000000 2.199238 8.612858 2.811965 7.157660 4.299256 7.208578 2.817836 1.107825 9.277993 9.627487 5.130376 6.018299 3.099632 8.671109 3.066018 2.617059 6.874114 6.529818 4.557836 4.916550 7.999728 7.701846 3.122921 2.659777 3.853474 0.000000 2.205034 7.432967 2.779894 6.071023 4.223149 6.244982 3.516184 1.106367 7.913034 8.624622 4.619491 5.253593 2.522164 7.464696 2.480442 3.155094 5.994972 5.265833 4.830872 4.847646 7.183930 6.584488 3.781148 3.855181 4.381549 1.788964 0.000000 2.203051 7.603985 3.511715 6.273702 4.804850 6.692831 2.786857 1.106049 8.378038 8.662261 5.174432 5.762472 2.526995 7.470903 3.728780 3.818192 5.893283 5.596452 5.064455 5.665454 7.507257 7.272780 2.543021 3.187895 3.789611 1.787352 1.789297 0.000000 8.480930 2.199567 8.681136 3.535925 8.216238 4.202678 9.269713 9.223631 1.105907 2.814079 6.778317 5.589101 7.415588 2.479009 8.378750 9.784926 4.359685 3.787469 8.796926 8.685981 4.418703 3.860301 9.372458 10.315557 8.945343 10.280743 8.887266 9.295174 0.000000 7.632131 2.208681 7.558699 2.914817 6.917113 2.918382 8.466884 8.527442 1.106460 2.812792 5.475928 4.286574 6.652673 3.095821 7.245584 8.630071 3.921377 3.278483 7.540062 7.242965 3.143573 2.298957 8.766582 9.441496 8.071870 9.511557 8.195381 8.795327 1.782232 0.000000 7.115730 2.205376 7.262387 2.790283 6.988156 3.443986 8.097964 7.732999 1.106329 3.522467 5.641202 4.573072 6.086295 2.532875 6.834794 8.356873 3.792938 2.569057 7.706411 7.443735 4.086596 2.990425 8.265920 9.103171 7.919587 8.774730 7.286213 7.878148 1.789143 1.788796 0.000000 7.310969 2.205715 7.745901 2.795054 7.002672 3.460479 7.462999 8.425905 3.522790 1.106264 5.652179 4.585269 6.321619 2.530411 7.953518 8.766850 2.569972 3.793842 7.103110 7.707343 3.012417 4.106999 7.455501 8.505711 6.824030 9.402413 8.564019 8.391930 3.831848 3.832715 4.381595 0.000000 7.735822 2.208767 7.834234 2.913574 6.918902 2.923861 8.104034 8.906276 2.815369 1.106366 5.475815 4.287661 6.777138 3.095676 7.893222 8.863499 3.269900 3.922498 7.169554 7.399069 2.298947 3.161668 8.314748 9.095592 7.442638 9.858271 8.899140 9.070353 3.173620 2.622646 3.833087 1.788804 0.000000 8.578825 2.199157 8.925515 3.536773 8.220560 4.206837 8.944712 9.579605 2.811009 1.105984 6.780514 5.591561 7.531813 2.480318 8.947552 9.995003 3.788212 4.358969 8.484843 8.818647 3.863429 4.427243 8.957065 10.005116 8.386981 10.607043 9.544174 9.561026 2.619666 3.165487 3.830748 1.788889 1.781844 0.000000 1.5251338 0.2898437 0.2746710 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 6130 LenP2D= 20001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.12D-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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.361699363687 -469.485323773467 -0.123624409780 -469.732345165020 -0.247021391554 -469.733690023209 -0.001344858188 -469.735187807589 -0.001497784381 -469.735358781871 -0.000170974281 -469.735378602596 -0.000019820725 -469.735536054309 -0.000157451713 -469.735536233503 -0.000000179194 -469.735536224024 0.000000009480 -469.735536269552 -0.000000045529 -469.735536282010 -0.000000012458 -469.735536282117 -0.000000000107 -469.735536282132 -0.000000000015 -469.735536282 14 4.676445865479e+02 -2.443563554857e+03 8.286294681116e+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= 402653184 MDV= 311014696 LenX= 311014696 LenY= 310987359 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. -1.07134537e-01 -1.49257628e-01 5.49748877e-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 0.004769467 0.004677774 -0.005719792 0.003291789 0.013143087 -0.006505343 0.002003717 -0.009697512 0.005796646 -0.000479849 -0.011786787 0.006069661 -0.007068361 0.002251398 0.003508810 0.006417751 0.003409242 -0.000888279 -0.003439987 -0.004184451 -0.005497059 -0.001103965 0.001887484 0.005004717 -0.001076224 -0.004525333 0.004359836 -0.005776101 -0.006226899 -0.003214969 0.062919740 0.012637834 -0.001659190 -0.063552329 -0.011260304 -0.001040802 -0.008522895 0.001033584 -0.000079090 0.000648165 -0.007447477 0.000428594 -0.002730529 0.000768007 0.006253411 0.008229312 0.000650203 -0.000451079 0.002427758 -0.001585376 -0.005533135 0.004338998 -0.001035004 0.005561173 0.002725513 0.000061161 -0.007264186 0.001389594 0.006868632 0.003353700 -0.004403242 0.003397951 -0.005808557 -0.004614361 0.003290786 0.005633749 0.000892057 -0.006180138 -0.003457052 0.007147009 0.002941929 0.000430765 -0.003290879 0.004910809 -0.004214056 0.007704634 0.001219900 0.000408522 -0.001308807 -0.001628804 0.007782666 -0.000345296 -0.005862949 -0.003135305 -0.006738481 -0.001738360 0.001082024 0.000229841 0.006934940 -0.000718977 0.002875341 -0.000723356 0.007430998 0.003168566 -0.001749370 -0.006522147 0.000553244 0.006864984 -0.000004890 -0.007281190 -0.001317587 -0.001391365 0.063552329 0.010132738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.742913885565 -469.743012384549 -0.000098498984 -469.743172821061 -0.000160436512 -469.743172652875 0.000000168186 -469.743173120653 -0.000000467779 -469.743173195536 -0.000000074883 -469.743173228965 -0.000000033428 -469.743173229115 -0.000000000151 -469.743173229143 -0.000000000027 -469.743173229 9 4.669336815121e+02 -2.423636323292e+03 8.190940646232e+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= 402653184 MDV= 311014696 LenX= 311014696 LenY= 310987359 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 -9.909789 -9.909028 -9.900782 -9.892510 -9.890230 -9.889149 -9.889082 -9.887474 -9.879240 -9.879197 -9.874644 -9.873891 -0.735913 -0.730867 -0.694393 -0.675167 -0.624970 -0.610161 -0.605140 -0.580047 -0.559356 -0.493235 -0.486886 -0.435349 -0.415150 -0.406488 -0.399950 -0.393202 -0.384138 -0.368541 -0.363936 -0.356731 -0.343433 -0.336762 -0.330351 -0.328279 -0.322624 -0.308180 -0.304529 -0.280761 -0.278798 -0.277639 -0.275510 -0.273205 -0.268480 -0.206610 -0.205398 0.028903 0.034598 0.080248 0.092786 0.097131 0.099059 0.109832 0.112433 0.121021 0.129508 0.130658 0.133963 0.147136 0.151179 0.154014 0.159478 0.162473 0.173806 0.175218 0.177914 0.178632 0.182816 0.193236 0.197934 0.200125 0.206259 0.207029 0.210552 0.217691 0.221631 0.232668 0.240673 0.247516 0.259647 0.265085 0.277936 0.283210 0.288953 0.299298 0.301920 0.316044 0.320022 0.322359 0.325260 0.342535 0.344449 0.354934 0.359424 0.361697 0.372060 0.383088 0.394815 0.419458 0.420851 0.445685 0.447205 0.455525 0.461692 0.477097 0.483496 0.490675 0.500345 0.522171 0.525132 0.556642 0.594242 0.612464 0.638647 0.689471 0.749741 0.766171 0.822298 0.858918 0.905575 0.928655 0.939103 0.951816 0.957943 0.960854 0.977500 1.004058 1.021341 1.043729 1.056090 1.061388 1.065133 1.070713 1.094721 1.111779 1.126433 1.128838 1.139827 1.148391 1.163160 1.171653 1.199627 1.237597 1.249757 1.288314 1.295446 1.297604 1.318581 1.343688 1.405514 1.418978 22.395027 22.506129 22.522745 22.609576 22.630236 22.638297 22.644098 22.659989 22.674997 22.679271 22.693696 22.876730 15.957981 15.957630 15.960335 15.960042 15.958285 15.958175 15.946482 15.959444 15.957131 15.957530 15.957154 15.957290 1.356081 1.329551 1.516010 1.418065 1.622373 1.339290 1.337332 1.404487 1.451239 1.274786 1.321728 1.126874 0.965688 0.908314 1.035940 1.001649 0.999431 1.047695 1.174933 1.009320 1.062339 1.106272 1.033923 1.024891 1.139251 1.085970 1.090679 1.207429 1.246565 1.276317 1.236360 1.238745 1.146265 1.228120 1.215448 1.434525 1.342406 1.178264 1.039226 0.993920 1.021571 0.992505 0.993056 1.040612 0.995830 1.073589 0.903728 1.115328 1.105193 1.123205 1.093983 1.109970 1.091950 1.194067 1.058647 1.169503 1.162292 1.268858 1.008659 1.291369 1.310890 1.044251 1.190368 1.325239 1.059924 1.218494 1.469219 1.454160 1.633843 1.506013 1.333351 1.367595 1.567482 1.271526 1.312439 1.468715 1.436412 1.306153 1.685804 1.171545 1.477823 1.739420 1.623172 1.540663 1.728854 1.374700 1.397506 1.974239 2.473266 1.893122 2.097119 2.337182 2.044623 2.193108 2.263665 1.810307 2.092660 1.392870 2.113331 1.804926 1.673793 1.636288 2.033394 1.622313 2.028061 1.964775 2.779899 2.974349 3.504667 3.061997 3.168368 3.180335 3.032390 2.948302 2.929586 3.292415 3.118635 2.744423 2.577157 2.525285 2.704970 2.726047 2.725669 2.609382 2.684809 2.652345 2.571148 2.603752 2.732687 2.794591 2.594711 3.217999 2.594120 2.642421 2.713601 3.007802 2.735098 2.797211 2.734802 2.799004 57.388366 57.416121 57.406716 57.409230 57.397408 57.398146 57.397299 57.388121 57.370208 57.378483 57.369986 57.444973 4.669336815121D+02 PT1566.600S 2017-07-13T14:24:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.028203 -0.041739 -0.382053 -0.397990 -0.506107 -0.506792 -0.735960 -0.719217 -0.723551 -0.722135 0.003928 -0.065625 0.232793 0.213475 0.209061 0.196913 0.214664 0.215218 0.241148 0.229555 0.243927 0.245183 0.212774 0.207971 0.231205 0.205609 0.215343 0.214904 0.215848 0.214477 0.218174 0.217557 0.214540 0.215107 0.00000 -9.88915 -9.88908 -9.88747 -9.87924 -9.87920 -9.87464 -9.87389 -0.73591 -0.73087 -0.69439 -0.67517 -0.62497 -0.61016 -0.60514 -0.58005 -0.55936 -0.49323 -0.48689 -0.43535 -0.41515 -0.40649 -0.39995 -0.39320 -0.38414 -0.36854 -0.36394 -0.35673 -0.34343 -0.33676 -0.33035 -0.32828 -0.32262 -0.30818 -0.30453 -0.28076 -0.27880 -0.27764 -0.27551 -0.27320 -0.26848 -0.20661 -0.20540 0.02890 0.03460 0.08025 0.09279 0.09713 0.09906 0.10983 0.11243 0.12102 0.12951 0.13066 0.13396 0.14714 0.15118 0.15401 0.15948 0.16247 0.17381 0.17522 0.17791 0.17863 0.18282 0.19324 0.19793 0.20013 0.20626 0.20703 0.21055 0.21769 0.22163 0.23267 0.24067 0.24752 0.25965 0.26508 0.27794 0.28321 0.28895 0.29930 0.30192 0.31604 0.32002 0.32236 0.32526 0.34254 0.34445 0.35493 0.35942 0.36170 0.37206 0.38309 0.39482 0.41946 0.42085 0.44569 0.44721 0.45553 0.46169 0.47710 0.48350 0.49068 0.50035 0.52217 0.52513 0.55664 0.59424 0.61246 0.63865 0.68947 0.74974 0.76617 0.82230 0.85892 0.90558 0.92865 0.93910 0.95182 0.95794 0.96085 0.97750 1.00406 1.02134 1.04373 1.05609 1.06139 1.06513 1.07071 1.09472 1.11178 1.12643 1.12884 1.13983 1.14839 1.16316 1.17165 1.19963 1.23760 1.24976 1.28831 1.29545 1.29760 1.31858 1.34369 1.40551 1.41898 22.39503 22.50613 22.52275 22.60958 22.63024 22.63830 22.64410 22.65999 22.67500 22.67927 22.69370 22.87673 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 -9.90979 -9.90903 -9.90078 -9.89251 -9.89023 -9.88915 -9.88908 -9.88747 -9.87924 -9.87920 -9.87464 -9.87389 -0.73591 -0.73087 -0.69439 -0.67517 -0.62497 -0.61016 -0.60514 -0.58005 -0.55936 -0.49323 -0.48689 -0.43535 -0.41515 -0.40649 -0.39995 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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 1.17435 0.81420 0.72496 0.54206 0.90711 0.85098 0.84611 0.13350 0.03240 -0.00051 1.17436 0.81419 0.72411 0.55795 0.84974 0.90061 0.84770 0.03506 0.12579 -0.00046 1.17435 0.81421 0.72666 0.62699 0.89096 0.85395 0.89574 0.15915 0.04879 0.17166 1.17435 0.81421 0.72648 0.62815 0.87257 0.84356 0.92482 0.08699 0.09281 0.22526 1.17425 0.81424 0.72515 0.65572 0.84257 0.91098 0.93056 0.09490 0.15515 0.19353 1.17423 0.81422 0.72638 0.64341 0.85555 0.89277 0.94031 0.11899 0.10417 0.22361 1.17427 0.81434 0.72510 0.69323 0.90733 0.91659 0.87607 0.22531 0.23538 0.15051 1.17428 0.81431 0.72518 0.69702 0.90068 0.89534 0.90122 0.20307 0.19390 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0.000007898 0.000000011 0.000000451 0.000005262 0.000003345 0.000003265 -0.000007137 0.000007121 0.000016565 0.000012788 0.000003132 0.000016909 0.000009338 -0.000010501 0.000006104 -0.000006402 0.000005392 0.000000254 0.000004368 0.000007085 -0.000007819 0.000002234 -0.000004784 0.000018016 0.000009199 0.000003196 -0.000000561 -0.000006970 -0.000004682 -0.000004737 0.000002683 -0.000003568 0.000005297 0.000006417 0.000005751 -0.000003145 -0.000005728 0.000002743 -0.000000514 0.000014511 0.000007671 -0.000009606 0.000002831 0.000009823 -0.000007231 -0.000001889 0.000002624 -0.000002902 -0.000014840 -0.000007275 0.000000244 -0.000007892 -0.000004120 -0.000009220 -0.000003246 0.000005722 -0.000016571 -0.000004293 -0.000006435 -0.000007564 0.000002828 -0.000000624 -0.000009510 -0.000002624 -0.000004001 0.000007692 -0.000000193 -0.000000575 0.000015708 0.000002595 0.000002951 -0.000007732 0.000005468 -0.000007305 0.000003858 -0.000002064 -0.000004634 0.000009764 0.000000394 -0.000005363 -0.000003631 0.000000685 0.000000375 0.000003066 -0.000004394 144.1284 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000140552 EM64L-G09RevD.01 13-Jul-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:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9633.inp" -scrdir="/scratch/" chk=000140552-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140552 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| 0.000196 0.000043 0.081681 0.029689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665628e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.8654054248 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:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670151 0.000000 1.550882 7.015179 0.000000 5.158696 1.554934 5.473823 0.000000 2.621339 6.514088 1.557101 4.997533 0.000000 5.133713 2.620366 5.016711 1.557057 4.188307 0.000000 1.547384 7.268093 2.571223 5.787125 3.152380 5.780669 0.000000 1.547138 7.566306 2.538562 6.143629 3.961330 6.316527 2.544246 0.000000 7.452076 1.548794 7.594205 2.578791 7.121035 3.164144 8.274930 8.239585 0.000000 7.559074 1.548629 7.864874 2.579722 7.126167 3.171345 7.917163 8.624424 2.552731 0.000000 3.123481 5.088748 2.540816 3.609287 1.476965 2.711362 3.770509 4.501005 5.689658 5.692789 0.000000 3.939775 3.925336 3.629616 2.526099 2.713112 1.475220 4.600823 5.236546 4.512590 4.516545 1.236155 0.000000 1.109772 5.595682 2.160099 4.108907 2.816312 4.258578 2.166123 2.169803 6.406295 6.535571 2.746724 3.251406 0.000000 6.845343 1.111064 7.405285 2.145904 7.090348 3.531782 7.409326 7.588924 2.158212 2.157700 5.740569 4.670543 5.740234 0.000000 2.178267 6.926140 1.107972 5.446185 2.178504 4.993103 3.516744 2.704459 7.295462 7.925922 2.808221 3.720977 2.512179 7.324444 0.000000 2.182475 8.114546 1.110250 6.568863 2.175970 6.060790 2.807515 2.799733 8.695033 8.924307 3.468273 4.634492 3.079997 8.502103 1.782533 0.000000 4.826014 2.186736 5.361794 1.107845 4.905443 2.176553 5.190883 5.877325 3.525766 2.808353 3.639459 2.749081 3.791006 2.454348 5.538808 6.414334 0.000000 4.708620 2.186221 5.085439 1.107947 4.904908 2.176572 5.565471 5.477728 2.810845 3.525716 3.641661 2.751254 3.633319 2.449927 4.901416 6.193771 1.777335 0.000000 2.901298 6.948404 2.192827 5.446914 1.108068 4.677761 2.844246 4.331062 7.727213 7.379514 2.120223 3.255270 3.213681 7.500776 3.094394 2.498246 5.155797 5.503246 0.000000 3.553202 7.150808 2.182019 5.695314 1.108642 4.670909 4.132768 4.719136 7.586762 7.735257 2.117507 3.248993 3.821180 7.824756 2.490379 2.468595 5.747245 5.613470 1.770853 0.000000 5.853609 2.858641 5.715999 2.192474 4.674459 1.107851 6.277066 7.149568 3.524391 2.820907 3.249713 2.115609 5.032668 3.845684 5.828674 6.699396 2.534858 3.094229 4.964881 5.107516 0.000000 5.752985 2.860735 5.453552 2.192552 4.669748 1.107812 6.585495 6.821036 2.814327 3.537849 3.248305 2.115181 4.911058 3.844528 5.223386 6.484350 3.094201 2.532762 5.320281 4.952844 1.774558 0.000000 2.197684 7.338414 3.531961 5.954259 4.167453 6.216267 1.105977 2.760213 8.443443 7.989900 4.568598 5.213340 2.534219 7.319573 4.354520 3.810759 5.238235 5.710046 3.870897 5.189996 6.708608 7.078548 0.000000 2.199506 8.333909 2.824357 6.832842 3.507034 6.707858 1.107999 2.836858 9.301231 8.963267 4.452807 5.431248 3.096657 8.505333 3.813813 2.605718 6.266744 6.600850 3.079173 4.301797 7.179047 7.467641 1.787846 0.000000 2.211281 6.874231 2.863094 5.410721 2.852600 5.266942 1.105050 3.517852 7.955048 7.337257 3.322357 4.104096 2.504741 7.113373 3.879273 3.209505 4.749962 5.398803 2.275367 3.858549 5.597827 6.153161 1.782644 1.791717 0.000000 2.199238 8.612858 2.811965 7.157660 4.299256 7.208578 2.817837 1.107824 9.277992 9.627486 5.130376 6.018299 3.099632 8.671109 3.066018 2.617059 6.874114 6.529818 4.557836 4.916550 7.999728 7.701846 3.122921 2.659777 3.853474 0.000000 2.205034 7.432967 2.779894 6.071022 4.223149 6.244982 3.516184 1.106367 7.913034 8.624621 4.619491 5.253592 2.522164 7.464696 2.480442 3.155095 5.994971 5.265832 4.830872 4.847646 7.183929 6.584488 3.781147 3.855181 4.381549 1.788963 0.000000 2.203050 7.603985 3.511714 6.273701 4.804850 6.692831 2.786857 1.106048 8.378038 8.662261 5.174432 5.762472 2.526995 7.470903 3.728780 3.818192 5.893282 5.596452 5.064455 5.665453 7.507256 7.272780 2.543021 3.187895 3.789611 1.787352 1.789296 0.000000 8.480930 2.199567 8.681136 3.535925 8.216239 4.202679 9.269713 9.223631 1.105908 2.814080 6.778317 5.589101 7.415587 2.479009 8.378750 9.784926 4.359686 3.787469 8.796926 8.685981 4.418703 3.860301 9.372458 10.315557 8.945344 10.280742 8.887265 9.295174 0.000000 7.632131 2.208681 7.558699 2.914817 6.917114 2.918382 8.466884 8.527442 1.106460 2.812792 5.475927 4.286573 6.652673 3.095821 7.245584 8.630071 3.921378 3.278483 7.540061 7.242965 3.143573 2.298957 8.766582 9.441496 8.071870 9.511557 8.195381 8.795327 1.782232 0.000000 7.115729 2.205377 7.262387 2.790282 6.988156 3.443985 8.097963 7.732999 1.106329 3.522468 5.641202 4.573071 6.086294 2.532876 6.834794 8.356873 3.792938 2.569057 7.706410 7.443734 4.086595 2.990425 8.265919 9.103170 7.919586 8.774729 7.286212 7.878147 1.789144 1.788796 0.000000 7.310968 2.205714 7.745900 2.795054 7.002672 3.460479 7.462998 8.425904 3.522791 1.106264 5.652179 4.585268 6.321618 2.530411 7.953518 8.766850 2.569972 3.793842 7.103110 7.707342 3.012417 4.106999 7.455500 8.505711 6.824030 9.402413 8.564018 8.391929 3.831849 3.832715 4.381595 0.000000 7.735822 2.208767 7.834234 2.913575 6.918902 2.923861 8.104034 8.906276 2.815369 1.106366 5.475815 4.287661 6.777138 3.095676 7.893222 8.863499 3.269900 3.922499 7.169554 7.399068 2.298947 3.161668 8.314748 9.095592 7.442638 9.858271 8.899140 9.070353 3.173621 2.622646 3.833087 1.788804 0.000000 8.578825 2.199157 8.925515 3.536774 8.220561 4.206837 8.944711 9.579606 2.811009 1.105985 6.780513 5.591561 7.531813 2.480318 8.947552 9.995003 3.788212 4.358969 8.484842 8.818646 3.863429 4.427243 8.957065 10.005116 8.386981 10.607043 9.544173 9.561026 2.619666 3.165487 3.830748 1.788890 1.781844 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:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2/rA:34CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5251338 0.2898437 0.2746710 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= 6130 LenP2D= 20001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.12D-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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.395767866342 -469.509247029340 -0.113479162997 -469.740202846129 -0.230955816790 -469.741317552813 -0.001114706683 -469.742884353945 -0.001566801132 -469.743030852347 -0.000146498402 -469.743054780560 -0.000023928213 -469.743134487913 -0.000079707353 -469.743134642714 -0.000000154801 -469.743134633295 0.000000009419 -469.743134695290 -0.000000061995 -469.743134710347 -0.000000015057 -469.743134710522 -0.000000000175 -469.743134710527 -0.000000000005 -469.743134711 14 4.669338723559e+02 -2.423636490079e+03 8.190940775873e+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= 402653184 MDV= 311014416 LenX= 311014416 LenY= 310987079 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793020. 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= 1.83D+02 6.42D+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= 1.10D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 5.50D-15 1.00D-09 XBig12= 3.41D-01 6.06D-02. 102 vectors produced by pass 3 Test12= 5.50D-15 1.00D-09 XBig12= 3.21D-05 5.81D-04. 35 vectors produced by pass 4 Test12= 5.50D-15 1.00D-09 XBig12= 2.40D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.00D-09 XBig12= 9.23D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 446 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.126 -5.263 114.527 0.724 0.378 108.963 255.352 -15.903 177.198 -0.547 -0.216 169.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1280.700S 2017-07-13T14:29:38.000+02:00 -9.90979 -9.90903 -9.90078 -9.89250 -9.89023 -9.88914 -9.88909 -9.88748 -9.87924 -9.87920 -9.87464 -9.87389 -0.73591 -0.73086 -0.69440 -0.67517 -0.62497 -0.61016 -0.60514 -0.58005 -0.55936 -0.49323 -0.48689 -0.43535 -0.41514 -0.40649 -0.39995 -0.39320 -0.38414 -0.36854 -0.36394 -0.35673 -0.34343 -0.33676 -0.33035 -0.32828 -0.32262 -0.30818 -0.30453 -0.28076 -0.27880 -0.27764 -0.27551 -0.27320 -0.26848 -0.20661 -0.20540 0.02890 0.03459 0.08025 0.09279 0.09713 0.09906 0.10983 0.11243 0.12102 0.12951 0.13066 0.13396 0.14714 0.15118 0.15402 0.15948 0.16248 0.17381 0.17521 0.17792 0.17864 0.18282 0.19324 0.19793 0.20012 0.20626 0.20703 0.21055 0.21769 0.22163 0.23267 0.24067 0.24751 0.25965 0.26508 0.27793 0.28321 0.28895 0.29930 0.30192 0.31605 0.32002 0.32236 0.32526 0.34254 0.34445 0.35494 0.35943 0.36170 0.37206 0.38309 0.39482 0.41946 0.42085 0.44568 0.44721 0.45552 0.46171 0.47711 0.48350 0.49068 0.50035 0.52218 0.52513 0.55663 0.59425 0.61246 0.63865 0.68947 0.74974 0.76618 0.82231 0.85891 0.90557 0.92865 0.93910 0.95182 0.95796 0.96085 0.97750 1.00405 1.02134 1.04373 1.05609 1.06139 1.06514 1.07072 1.09472 1.11178 1.12643 1.12884 1.13983 1.14839 1.16316 1.17165 1.19963 1.23760 1.24977 1.28831 1.29544 1.29760 1.31859 1.34371 1.40552 1.41897 22.39502 22.50613 22.52275 22.60958 22.63023 22.63830 22.64410 22.66000 22.67500 22.67928 22.69370 22.87672 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 -0.025050 -0.028909 -0.362412 -0.389162 -0.497001 -0.493705 -0.718163 -0.710484 -0.713131 -0.712693 -0.006807 -0.066748 0.224850 0.203913 0.203086 0.191169 0.210781 0.210118 0.231085 0.228778 0.238791 0.239588 0.211395 0.202161 0.224974 0.201869 0.213112 0.212369 0.212823 0.210400 0.215052 0.215260 0.209947 0.212740 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 0.199800 0.175005 0.031843 0.031737 -0.037138 -0.015327 -0.079632 -0.083133 -0.074855 -0.074745 -0.006807 -0.066748 0.00000 1.07755528e-01 -1.54852730e-01 -1.09187538e-02 1.67125638e+02 -5.26331436e+00 1.14526970e+02 7.23630792e-01 3.78392057e-01 1.08962956e+02 -20.9495 -17.3157 -0.0002 0.0004 0.0007 6.4251 11.1218 29.5251 35.2653 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 -15.1381 29.5076 34.5148 49.9947 96.1328 99.9651 139.3767 192.2403 211.3142 216.0453 236.2093 244.9900 250.7309 264.5483 311.3848 350.1589 357.7141 362.2178 385.4585 409.5422 448.0445 506.7671 559.6890 731.0530 751.5018 752.7778 790.6825 873.4151 895.9692 910.4742 915.8902 945.4755 948.2062 950.8236 973.8526 978.1038 982.5382 1013.8543 1109.7711 1116.2763 1119.5540 1125.4939 1157.9876 1178.0052 1192.2142 1198.3896 1204.5784 1237.5282 1257.1793 1279.7841 1300.0794 1317.1056 1321.8443 1333.1636 1339.0019 1348.7523 1352.0622 1374.9285 1376.9803 1392.7696 1393.7856 1455.9466 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