Gaussian 09 GINC-KIMIK2020 CBGUSER 000244010 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8410.inp" -scrdir="/scratch/" chk=000244010.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244010 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 2 3 7 16 4 17 18 5 19 20 6 21 22 6 23 24 25 26 8 10 9 11 13 14 27 12 28 15 29 15 30 31 32 33 34 35 36 37 1.543 1.5429 1.5158 1.1273 1.5346 1.1055 1.1062 1.5346 1.1062 1.1055 1.5356 1.1067 1.1059 1.5356 1.1059 1.1067 1.1069 1.1055 1.4096 1.4053 1.5191 1.4049 1.5336 1.5336 1.1287 1.3949 1.0895 1.395 1.0892 1.3981 1.0875 1.0954 1.0948 1.0961 1.0961 1.0949 1.0954 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 7 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 8 7 7 9 8 8 8 13 13 14 7 7 12 8 8 15 10 10 15 9 9 9 31 31 32 9 9 9 34 34 35 11 11 12 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 7 16 7 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 10 10 9 11 11 13 14 27 14 27 27 12 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 110.7933 110.9835 107.4603 110.9806 107.4623 109.0145 110.7888 109.73 110.1722 110.2723 109.777 105.9916 110.7905 110.1734 109.7317 109.7773 110.2707 105.9881 111.3169 109.8786 109.7994 109.7633 109.9109 106.0346 111.3173 109.7985 109.8774 109.9117 109.7638 106.0351 111.3257 109.664 109.9541 109.6647 109.9548 106.1437 121.8387 119.0141 119.1472 121.8602 119.2446 118.8951 110.6893 110.6963 108.7471 111.525 107.5204 107.5178 121.1175 119.4471 119.4354 121.086 119.4343 119.4797 119.7088 120.1233 120.1679 111.9491 111.1836 111.0617 107.3906 107.2225 107.8207 111.0616 111.1839 111.9531 107.8213 107.2206 107.3874 119.6959 120.1327 120.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 3 3 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 10 10 1 1 8 8 7 7 7 11 11 11 7 7 9 9 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 7 7 28 28 8 8 29 29 10 10 30 30 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 8 10 8 10 8 10 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 9 11 9 11 12 28 12 28 13 14 27 13 14 27 15 29 15 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 30 15 30 12 37 12 37 11 37 11 37 -56.4425 -178.4399 65.2288 179.789 57.7915 -58.5398 60.6822 -61.3152 -177.6466 56.4409 -65.2327 178.4385 -179.7888 58.5376 -57.7912 -60.6825 177.6439 61.3151 -118.1934 61.8126 118.1451 -61.8489 -0.0245 179.9815 55.889 -65.918 177.8285 177.5686 55.7615 -60.4919 -66.014 172.179 55.9255 -55.8861 -177.8261 65.921 66.0199 -55.9202 -172.1731 -177.5677 60.4922 -55.7607 -55.3401 66.2023 -177.4471 66.5338 -171.9238 -55.5732 -177.2149 -55.6725 60.6781 55.3378 -66.2042 177.4444 177.2121 55.6701 -60.6812 -66.5352 171.9228 55.5714 0.0016 -179.9944 179.9956 -0.0004 179.9957 -0.0022 0.0015 -179.9964 -117.8807 117.9297 0.0241 62.1153 -62.0743 -179.9799 0.0003 179.9981 -179.9957 0.002 -65.0955 174.7872 54.7238 58.6189 -61.4984 178.4382 176.2529 56.1356 -63.9278 -54.7973 -174.8616 65.0222 -178.5077 61.428 -58.6882 63.8567 -56.2076 -176.3238 -0.0026 179.9976 179.9953 -0.0045 -0.0014 179.9957 -179.9992 -0.0021 0.0025 -179.9945 -179.9977 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8522 LenP2D= 28307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00328 0.00454 0.00482 0.00501 0.00523 0.00579 0.01377 0.01664 0.01810 0.01884 0.01992 0.02074 0.02083 0.02131 0.02131 0.02132 0.02146 0.03645 0.03712 0.03859 0.03912 0.04122 0.04744 0.04798 0.04811 0.05022 0.05103 0.05468 0.05469 0.05469 0.05526 0.05542 0.05582 0.05593 0.06019 0.06496 0.08038 0.08100 0.08105 0.08123 0.08151 0.08267 0.08581 0.12035 0.12092 0.14127 0.15148 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16045 0.16115 0.16933 0.17387 0.18125 0.21141 0.22000 0.22630 0.24494 0.24989 0.26811 0.27142 0.27466 0.27749 0.28659 0.28802 0.29055 0.29124 0.29588 0.30520 0.30670 0.30792 0.32907 0.32937 0.32948 0.32976 0.33001 0.33042 0.33054 0.33079 0.33081 0.33123 0.33592 0.34099 0.34118 0.34193 0.34212 0.34235 0.34265 0.34840 0.34898 0.35100 0.35153 0.41375 0.43110 0.44845 0.45764 0.46589 0.48223 RFO step: Lambda=-4.96404835D-07. 1 2 3 0.00249823 0.00000470 0.00000000 0.00000176 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.94389 2.94350 2.89632 2.09284 2.92389 2.09279 2.09617 2.92291 2.09569 2.09265 2.92423 2.09797 2.09295 2.92459 2.09299 2.09819 2.09774 2.09282 2.70514 2.69080 2.90551 2.68872 2.93494 2.93460 2.08770 2.66031 2.07288 2.66065 2.07309 2.67156 2.07098 2.08953 2.09050 2.08836 2.08831 2.09058 2.08954 2.07096 1.91951 1.96051 1.85633 1.95511 1.85614 1.91063 1.94728 1.91207 1.90816 1.92803 1.90636 1.85978 1.94681 1.90801 1.91277 1.90644 1.92739 1.86032 1.94515 1.90638 1.91843 1.90402 1.92504 1.86286 1.94544 1.91910 1.90608 1.92462 1.90386 1.86274 1.93838 1.90496 1.92459 1.90519 1.92472 1.86432 2.16310 2.05335 2.06672 2.16307 2.06946 2.05066 1.94690 1.94612 1.90356 1.93434 1.86415 1.86480 2.13388 2.07578 2.07352 2.13373 2.07528 2.07418 2.08195 2.09843 2.10281 1.94210 1.92913 1.94045 1.88002 1.87936 1.89054 1.94008 1.92957 1.94137 1.89098 1.87923 1.88042 2.08063 2.09897 2.10359 -0.97129 -3.11186 1.13927 3.12164 0.98107 -1.05098 1.03172 -1.10886 -3.14090 0.97172 -1.13853 3.11166 -3.11814 1.05480 -0.97820 -1.03141 3.14153 1.10853 -2.06503 1.08090 2.04746 -1.08979 -0.00701 3.13892 0.97550 -1.12957 3.11525 3.10691 1.00184 -1.03652 -1.13612 3.04200 1.00364 -0.97667 -3.11657 1.12819 1.13449 -1.00541 -3.04383 -3.10821 1.03508 -1.00335 -0.96082 1.14050 -3.09984 1.14563 -3.03624 -0.99339 -3.09678 -0.99546 1.04738 0.96168 -1.13949 3.10063 3.09841 0.99724 -1.04582 -1.14448 3.03753 0.99447 0.00407 -3.13793 3.14130 -0.00070 3.13804 -0.00238 0.00054 -3.13988 -2.05972 2.05042 -0.00482 1.08227 -1.09077 3.13717 0.00056 -3.14100 -3.14141 0.00021 -1.10275 3.09233 0.99207 1.07689 -1.01122 -3.11147 3.10195 1.01385 -1.08641 -0.99645 -3.09731 1.09746 3.10666 1.00580 -1.08261 1.08199 -1.01886 -3.10727 -0.00020 3.14144 3.14023 -0.00132 -0.00021 3.14130 3.14134 -0.00033 0.00002 -3.14149 3.14158 0.00007 0.00007 0.00008 -0.00006 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00010 0.00011 -0.00009 0.00006 0.00001 0.00004 0.00005 0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00004 0.00012 -0.00004 -0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00003 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-0.00016 -0.00021 -0.00031 0.00063 0.00266 -0.00218 -0.00015 -0.00209 -0.00155 0.00053 0.00108 0.00034 0.00028 0.00022 -0.00168 -0.00174 -0.00180 -0.00034 -0.00079 0.00156 0.00111 0.00068 0.00029 0.00056 0.00092 0.00053 0.00081 0.00093 0.00054 0.00081 0.00119 0.00141 0.00100 0.00092 0.00115 0.00073 0.00103 0.00125 0.00083 -0.00043 0.00017 -0.00097 -0.00038 0.00045 -0.00011 0.00090 0.00033 -0.00006 0.00050 -0.00066 -0.00010 0.00033 0.00041 -0.00038 0.00005 0.00001 -0.00002 -0.00003 0.00011 0.00009 -0.00002 0.00011 0.00001 -0.00005 0.00010 -0.00004 0.00002 -0.00005 -0.00003 0.00020 0.00022 -0.00038 0.00011 0.00022 0.00029 0.00008 0.00004 -0.00008 0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00007 0.00002 0.00001 -0.00009 -0.00008 0.00002 -0.00042 0.00083 -0.00035 -0.00021 -0.00009 0.00019 -0.00007 0.00001 0.00019 0.00000 -0.00011 -0.00001 0.00020 -0.00036 -0.00007 0.00031 0.00001 -0.00010 0.00008 0.00009 -0.00007 -0.00009 0.00005 -0.00006 0.00015 0.00001 0.00008 0.00005 -0.00019 -0.00010 -0.00015 0.00001 0.00007 -0.00001 0.00007 0.00002 0.00004 0.00004 -0.00009 -0.00003 -0.00006 0.00009 0.00000 0.00011 0.00001 -0.00020 0.00001 0.00007 0.00006 -0.00003 -0.00004 0.00009 0.00002 -0.00011 0.00000 0.00014 -0.00014 0.00005 -0.00022 -0.00021 0.00036 -0.00004 0.00009 -0.00022 -0.00023 0.00014 0.00009 -0.00006 0.00029 0.00000 0.00008 -0.00009 -0.00036 -0.00031 -0.00041 -0.00037 -0.00032 -0.00042 -0.00085 -0.00081 -0.00091 0.00002 -0.00025 0.00012 0.00063 0.00036 0.00073 0.00069 0.00042 0.00078 -0.00383 -0.00044 -0.00374 -0.00036 -0.00363 -0.00024 0.00063 0.00064 0.00070 0.00059 0.00060 0.00066 0.00051 0.00051 0.00057 0.00015 -0.00002 0.00006 0.00003 -0.00014 -0.00007 0.00009 -0.00007 0.00000 -0.00009 -0.00019 -0.00012 0.00001 -0.00009 -0.00002 -0.00009 -0.00019 -0.00012 -0.00036 -0.00027 -0.00033 -0.00021 -0.00013 -0.00018 -0.00042 -0.00034 -0.00040 0.00056 0.00330 -0.00285 -0.00011 -0.00259 -0.00182 0.00061 0.00138 0.00009 0.00027 0.00011 -0.00263 -0.00245 -0.00261 -0.00046 -0.00115 0.00210 0.00142 0.00075 0.00041 0.00058 0.00074 0.00041 0.00058 0.00073 0.00039 0.00056 0.00113 0.00131 0.00100 0.00119 0.00138 0.00107 0.00125 0.00143 0.00112 -0.00053 0.00023 -0.00130 -0.00054 0.00055 -0.00018 0.00123 0.00050 -0.00005 0.00068 -0.00081 -0.00008 2.94422 2.94392 2.89594 2.09289 2.92390 2.09278 2.09614 2.92301 2.09578 2.09263 2.92433 2.09798 2.09291 2.92469 2.09295 2.09821 2.09769 2.09278 2.70534 2.69102 2.90513 2.68883 2.93516 2.93489 2.08778 2.66035 2.07280 2.66066 2.07307 2.67153 2.07099 2.08950 2.09043 2.08838 2.08832 2.09049 2.08946 2.07098 1.91909 1.96134 1.85598 1.95490 1.85605 1.91082 1.94722 1.91207 1.90836 1.92803 1.90625 1.85977 1.94701 1.90764 1.91271 1.90674 1.92740 1.86022 1.94523 1.90646 1.91836 1.90392 1.92508 1.86280 1.94559 1.91911 1.90615 1.92466 1.90367 1.86263 1.93823 1.90497 1.92466 1.90518 1.92479 1.86434 2.16314 2.05339 2.06663 2.16304 2.06940 2.05075 1.94690 1.94623 1.90357 1.93414 1.86415 1.86487 2.13395 2.07575 2.07349 2.13382 2.07530 2.07407 2.08195 2.09857 2.10267 1.94215 1.92892 1.94024 1.88037 1.87932 1.89063 1.93986 1.92934 1.94151 1.89107 1.87917 1.88071 2.08063 2.09905 2.10350 -0.97165 -3.11217 1.13886 3.12127 0.98074 -1.05140 1.03087 -1.10966 3.14138 0.97174 -1.13877 3.11177 -3.11751 1.05517 -0.97747 -1.03072 -3.14124 1.10931 -2.06886 1.08046 2.04372 -1.09015 -0.01063 3.13869 0.97613 -1.12893 3.11595 3.10750 1.00244 -1.03587 -1.13561 3.04252 1.00422 -0.97652 -3.11659 1.12825 1.13452 -1.00555 -3.04390 -3.10812 1.03501 -1.00335 -0.96090 1.14031 -3.09996 1.14564 -3.03632 -0.99341 -3.09686 -0.99565 1.04727 0.96132 -1.13977 3.10030 3.09820 0.99711 -1.04601 -1.14490 3.03719 0.99408 0.00463 -3.13463 3.13844 -0.00081 3.13545 -0.00420 0.00115 -3.13851 -2.05963 2.05068 -0.00471 1.07965 -1.09322 3.13457 0.00010 3.14104 -3.13931 0.00163 -1.10201 3.09274 0.99265 1.07763 -1.01081 -3.11090 3.10268 1.01424 -1.08585 -0.99532 -3.09600 1.09847 3.10785 1.00718 -1.08155 1.08324 -1.01743 -3.10615 -0.00072 -3.14152 3.13893 -0.00186 0.00034 3.14111 -3.14061 0.00017 -0.00003 -3.14081 3.14076 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000027 0.009591 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217791e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 2 3 7 16 4 17 18 5 19 20 6 21 22 6 23 24 25 26 8 10 9 11 13 14 27 12 28 15 29 15 30 31 32 33 34 35 36 37 1.5578 1.5576 1.5327 1.1075 1.5473 1.1075 1.1092 1.5467 1.109 1.1074 1.5474 1.1102 1.1075 1.5476 1.1076 1.1103 1.1101 1.1075 1.4315 1.4239 1.5375 1.4228 1.5531 1.5529 1.1048 1.4078 1.0969 1.408 1.097 1.4137 1.0959 1.1057 1.1062 1.1051 1.1051 1.1063 1.1057 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 7 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 8 7 7 9 8 8 8 13 13 14 7 7 12 8 8 15 10 10 15 9 9 9 31 31 32 9 9 9 34 34 35 11 11 12 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 7 16 7 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 10 10 9 11 11 13 14 27 14 27 27 12 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 109.9799 112.3287 106.3599 112.0194 106.349 109.471 111.5711 109.5534 109.3297 110.468 109.2265 106.5576 111.5441 109.3207 109.5937 109.2307 110.4314 106.5882 111.4487 109.2274 109.9179 109.0922 110.2964 106.7338 111.4658 109.9564 109.2101 110.2725 109.0833 106.7269 111.0611 109.1459 110.271 109.1596 110.2785 106.8174 123.9368 117.6484 118.4144 123.9348 118.5711 117.4941 111.5489 111.5043 109.0657 110.8294 106.8077 106.8452 122.2625 118.9334 118.8041 122.2536 118.9047 118.8417 119.287 120.2311 120.4819 111.2743 110.5313 111.1797 107.717 107.6793 108.3201 111.1584 110.556 111.232 108.3452 107.6719 107.7401 119.2114 120.262 120.5266 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 3 3 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 10 10 1 1 8 8 7 7 7 11 11 11 7 7 9 9 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 7 7 28 28 8 8 29 29 10 10 30 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 8 10 8 10 8 10 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 9 11 9 11 12 28 12 28 13 14 27 13 14 27 15 29 15 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 30 15 30 12 37 12 37 11 37 11 -55.6508 -178.2967 65.2755 178.8569 56.211 -60.2168 59.1131 -63.5328 180.0394 55.6754 -65.2328 178.2847 -178.6561 60.4357 -56.0468 -59.0954 -180.0036 63.5139 -118.3177 61.9309 117.311 -62.4404 -0.4015 179.8471 55.8918 -64.7196 178.4909 178.0126 57.4012 -59.3883 -65.0946 174.294 57.5045 -55.9593 -178.5664 64.6405 65.0014 -57.6057 -174.3988 -178.0872 59.3056 -57.4875 -55.0507 65.3458 -177.6079 65.6399 -173.9635 -56.9172 -177.4322 -57.0357 60.0106 55.1003 -65.2881 177.6531 177.5259 57.1374 -59.9213 -65.5737 174.0378 56.9791 0.2334 -179.7899 179.983 -0.0403 179.7965 -0.1366 0.031 -179.9021 -118.0134 117.4802 -0.2763 62.0097 -62.4968 179.7468 0.0321 180.034 -179.9897 0.0122 -63.183 177.1776 56.8416 61.701 -57.9384 -178.2744 177.7288 58.0893 -62.2466 -57.0925 -177.4626 62.8801 177.9983 57.6282 -62.0291 61.9937 -58.3764 -178.0337 -0.0113 -180.009 179.9219 -0.0758 -0.0123 179.983 -180.0142 -0.0189 0.0013 -179.9939 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542963 0.000000 1.542915 2.539996 0.000000 2.533081 1.534592 2.965833 0.000000 2.533078 2.965841 1.534604 2.535909 0.000000 2.963891 2.534984 2.535001 1.535550 1.535551 0.000000 1.515765 2.520576 2.520492 3.878296 3.878263 4.370998 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1.8249 -36.2031 -34.3388 10.0784 -7.5219 -12.5835 1.4336 1.9211 -6.0207 -2.1143 -2.4746 -3092.5512 -1226.0749 -640.1953 83.7966 32.0151 83.7329 -59.5064 21.2268 -100.4018 -726.5127 -656.2183 -327.7784 -19.2168 18.0126 16.2894 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 0 180.16049999999996 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557837 0.000000 1.557635 2.551731 0.000000 2.567731 1.547257 2.984336 0.000000 2.566720 2.983690 1.546735 2.551655 0.000000 3.007804 2.557260 2.557248 1.547433 1.547628 0.000000 1.532668 2.567130 2.562308 3.936773 3.932839 4.440770 0.000000 2.616866 3.695772 3.683950 4.995620 4.985960 5.624142 1.431497 0.000000 3.145482 4.237127 4.223949 5.230636 5.218909 5.934183 2.621175 1.537529 0.000000 2.530224 3.116854 3.115245 4.555770 4.554151 4.909230 1.423909 2.452866 3.898233 0.000000 3.893941 4.845623 4.832468 6.258535 6.247517 6.877170 2.453919 1.422810 2.531449 2.789517 0.000000 3.850351 4.433520 4.427717 5.919911 5.915056 6.312848 2.479797 2.857372 4.392287 1.407774 2.433882 0.000000 4.223547 5.540080 4.902578 6.426442 5.884666 6.882476 3.682415 2.555443 1.553104 4.828667 3.100419 5.140960 0.000000 4.218851 4.913997 5.526324 5.896711 6.414907 6.883773 3.677783 2.554615 1.552921 4.825316 3.103855 5.140405 2.557134 0.000000 4.389765 5.161144 5.150385 6.662142 6.653137 7.184274 2.859575 2.478884 3.852703 2.434669 1.407954 1.413727 4.414694 4.417137 0.000000 1.107482 2.150648 2.150326 2.752588 2.751248 3.311879 2.169603 2.704817 2.638222 3.447023 4.117595 4.645176 3.685394 3.677966 4.914704 0.000000 2.192748 1.107459 3.513005 2.195189 3.991141 3.519881 2.785218 3.607513 4.042803 3.408895 4.674806 4.535569 5.503801 4.372524 5.075689 2.499864 0.000000 2.191174 1.109246 2.827505 2.180548 3.393772 2.836057 2.813875 4.116503 4.963779 2.816296 5.051667 4.083649 6.234215 5.664194 5.059032 3.074624 1.776810 0.000000 2.190692 2.826848 1.108992 3.393298 2.179956 2.835211 2.809386 4.105646 4.952153 2.814688 5.038872 4.077486 5.652620 6.222848 5.048028 3.074065 3.833971 2.650272 0.000000 2.193036 3.513304 1.107383 3.991900 2.194204 3.519527 2.778412 3.587712 4.020058 3.406989 4.652385 4.526531 4.351446 5.480952 5.057784 2.499944 4.356210 3.834759 1.776900 0.000000 2.842336 2.181266 3.398455 1.110197 2.832192 2.179665 4.246455 5.052998 4.953375 5.138255 6.402819 6.472351 6.103708 5.516434 7.021053 2.570446 2.508788 3.093669 4.076772 4.229391 0.000000 3.526435 2.188206 3.989126 1.107543 3.514455 2.193214 4.747728 5.818106 6.104142 5.198412 7.003118 6.504175 7.390769 6.594525 7.312362 3.767553 2.530817 2.500568 4.219339 5.039341 1.779677 0.000000 3.525934 3.989032 2.188255 3.514268 1.107561 2.193093 4.743238 5.804891 6.087560 5.197358 6.987428 6.498080 6.575352 7.375310 7.299696 3.766229 5.039072 4.220713 2.501283 2.529812 3.842229 4.359550 0.000000 2.840369 3.396767 2.180671 2.831591 1.110315 2.179807 4.241666 5.041974 4.939346 5.135940 6.390569 6.466894 5.503657 6.088422 7.011214 2.567771 4.227296 4.076337 3.093109 2.508050 2.659818 3.842278 1.779707 0.000000 3.423462 2.837370 2.837234 2.180273 2.180621 1.110076 4.650619 5.975685 6.531665 4.790599 7.097748 6.144559 7.502886 7.505321 7.187620 4.010593 3.845970 2.665200 2.664234 3.845407 3.092343 2.502703 2.503384 3.092682 0.000000 4.010537 3.518139 3.518060 2.192835 2.193102 1.107470 5.490462 6.606561 6.763145 6.014286 7.903251 7.418958 7.659971 7.661951 8.268746 4.127492 4.362863 3.845959 3.845089 4.362320 2.500743 2.537748 2.537112 2.501350 1.780487 0.000000 2.634234 3.689918 3.676476 4.428654 4.416357 5.110303 2.701355 2.166611 1.104763 4.114848 3.442121 4.910249 2.150564 2.150904 4.641113 1.820469 3.597433 4.574972 4.563626 3.574622 4.019854 5.347126 5.330071 4.004591 5.829798 5.849055 0.000000 2.695314 2.935119 2.940119 4.224943 4.228127 4.394823 2.177622 3.445491 4.791595 1.096919 3.886410 2.161739 5.745464 5.741397 3.423489 3.769691 3.451242 2.305067 2.311822 3.458864 5.001432 4.764844 4.771094 5.003579 4.060158 5.494138 4.822255 0.000000 4.786382 5.761596 5.746619 7.122707 7.109702 7.793686 3.445987 2.176410 2.693272 3.886528 1.097030 3.423327 2.920107 2.927177 2.162402 4.823298 5.493594 6.060150 6.045678 5.467648 7.146375 7.875636 7.856589 7.131816 8.091768 8.782875 3.763462 4.983404 0.000000 4.706510 5.118806 5.115118 6.567061 6.563819 6.869950 3.467420 3.953236 5.488118 2.176333 3.432477 1.095916 6.197890 6.197410 2.184376 5.596173 5.265954 4.562329 4.558445 5.260368 7.237451 7.052924 7.049320 7.233649 6.536469 7.973584 5.988872 2.488110 4.334006 0.000000 4.986945 6.272228 5.691833 7.302580 6.809532 7.791467 4.151180 2.850042 2.209293 5.088009 2.852477 5.094767 1.105733 2.834234 4.118786 4.597259 6.166750 6.860110 6.312796 5.117053 7.053273 8.230766 7.474519 6.517773 8.329615 8.626402 3.086711 6.095817 2.333828 6.097142 0.000000 4.886014 6.128199 5.553973 6.829997 6.318762 7.311948 4.585223 3.515229 2.200239 5.824678 4.126389 6.210961 1.106243 2.792844 5.478796 4.144616 6.044295 6.939902 6.418357 5.008990 6.338058 7.787740 7.012023 5.757728 8.049364 7.974505 2.478598 6.700355 3.833888 7.279072 1.786310 0.000000 4.050530 5.521290 4.379551 6.336162 5.369502 6.543442 3.618475 2.798342 2.207628 4.681077 3.413894 5.077400 1.105113 3.525806 4.537204 3.611515 5.702960 6.150352 5.107516 3.637719 6.092970 7.370300 5.915733 5.031683 7.122649 7.314438 2.515265 5.499897 3.453108 6.083042 1.784968 1.792649 0.000000 4.041494 4.388315 5.506735 5.379136 6.323764 6.543973 3.611568 2.798906 2.207179 4.677281 3.422694 5.079681 3.525587 1.105088 4.545111 3.596699 3.655777 5.118643 6.139651 5.680213 5.039535 5.933758 7.355549 6.075276 7.125876 7.315679 2.513659 5.494302 3.466982 6.085614 3.856013 3.804918 4.383539 0.000000 4.884930 5.569209 6.117221 6.335742 6.821407 7.317291 4.583121 3.514952 2.200425 5.823125 4.127737 6.210650 2.790728 1.106285 5.479801 4.141370 5.033783 6.433245 6.930987 6.023337 5.776210 7.036885 7.774289 6.325576 8.055537 7.980814 2.481297 6.698649 3.836690 7.278786 3.164978 2.569385 3.804833 1.792947 0.000000 4.979879 5.699357 6.256330 6.818326 7.289311 7.790084 4.143175 2.845976 2.208601 5.080224 2.852546 5.089442 2.836219 1.105738 4.117106 4.589176 5.133414 6.320104 6.845597 6.142448 6.527917 7.489950 8.213546 7.037431 8.328762 8.626027 3.086658 6.087323 2.340353 6.091737 2.665435 3.172188 3.856295 1.784868 1.786611 0.000000 5.485595 6.218952 6.207330 7.733763 7.723771 8.258966 3.955428 3.466657 4.708196 3.433275 2.176817 2.184844 5.099977 5.104200 1.095905 5.993203 6.083157 6.062092 6.050152 6.063629 8.099818 8.348320 8.333904 8.088953 8.220261 9.348590 5.591946 4.334022 2.489481 2.526301 4.593946 6.138977 5.264942 5.276206 6.140829 4.594669 0.000000 0.8573756 0.3868458 0.3207825 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8489 LenP2D= 28076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.16D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -583.612964036999 -583.728478569880 -0.115514532881 -583.969760062946 -0.241281493066 -583.970262770468 -0.000502707522 -583.973862362020 -0.003599591552 -583.974268844654 -0.000406482633 -583.974288821827 -0.000019977173 -583.974629261383 -0.000340439556 -583.974629516399 -0.000000255016 -583.974629662710 -0.000000146311 -583.974629747774 -0.000000085064 -583.974629756472 -0.000000008698 -583.974629756862 -0.000000000390 -583.974629756923 -0.000000000061 -583.974629756918 0.000000000004 -583.974629757 15 5.812555873684e+02 -3.374874711012e+03 1.199255948033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16090160e-01 1.93471026e-01 4.79268753e-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 35 36 37 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002738088 0.003918785 0.000904091 0.000927116 0.003697254 -0.003479369 0.000639838 0.001418591 0.004791012 0.004289183 0.000391416 -0.006892044 0.004039865 -0.003110216 0.006227448 0.006811280 0.001767373 0.000370733 0.007416151 0.005641553 0.001348596 0.001760613 0.007898141 0.001920971 0.010267445 0.004230649 0.000993339 0.004005843 -0.004637351 -0.001216259 -0.005215209 0.002556878 0.000791681 0.001050162 -0.009716511 -0.002464703 0.000868717 0.001513753 0.004598209 0.000833938 0.003586388 -0.003354255 -0.010037994 -0.002484888 -0.000534213 0.006108271 -0.013983356 -0.003600380 -0.001280338 0.000758592 -0.000790195 0.000552287 -0.001844036 0.000821444 0.000540701 -0.001127858 -0.001643643 -0.001189935 0.000307291 0.001079921 -0.000872499 0.001580385 0.001646354 0.000911944 -0.000013715 -0.001387232 0.000957846 -0.000663801 0.001209738 -0.000909708 0.002230883 -0.000641772 -0.001017769 -0.001977026 -0.000515672 0.001612851 0.000651984 0.000155844 -0.017259627 -0.000727262 -0.000065644 0.003500846 -0.003036130 -0.000740141 -0.004353479 0.002487945 0.000639763 -0.000602693 -0.005620264 -0.001440969 -0.006669720 -0.001533332 -0.001095323 0.000876724 0.007411718 0.001667278 0.002673058 -0.003529625 0.004317454 0.002596995 -0.001041506 -0.005490761 0.000852526 0.007286930 0.002119671 -0.006604839 -0.001897367 0.000320299 -0.005342302 -0.002392264 -0.000571269 0.017259627 0.004091832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.980537051498 -583.980618436469 -0.000081384971 -583.980618259615 0.000000176854 -583.980999480354 -0.000381220739 -583.980999765294 -0.000000284941 -583.980999723779 0.000000041515 -583.980999945098 -0.000000221319 -583.980999950040 -0.000000004943 -583.980999950428 -0.000000000388 -583.980999950474 -0.000000000046 -583.980999950469 0.000000000005 -583.980999950 11 5.806696834963e+02 -3.347325526846e+03 1.185837553336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.17429 0.81399 0.71730 0.64766 0.85962 0.90629 0.86191 0.01424 0.16210 0.02777 1.17431 0.81418 0.72278 0.63933 0.86722 0.90904 0.87391 0.09008 0.21390 0.14441 1.17431 0.81418 0.72288 0.63878 0.86692 0.89291 0.89060 0.08899 0.18238 0.17701 1.17430 0.81424 0.72283 0.62625 0.86482 0.89365 0.89361 0.08380 0.17755 0.14973 1.17430 0.81424 0.72283 0.62629 0.86538 0.90607 0.88067 0.08455 0.19392 0.13246 1.17431 0.81428 0.72359 0.62160 0.89250 0.90186 0.85645 0.15118 0.18227 0.06533 1.17441 0.81380 0.75018 0.47003 0.90300 0.90063 0.76996 -0.16957 -0.16226 0.18999 1.17442 0.81378 0.75126 0.47920 0.91233 0.88995 0.76858 -0.19221 -0.11233 0.19300 1.17431 0.81407 0.71991 0.62417 0.91231 0.85674 0.85158 0.15828 0.09622 0.02792 1.17437 0.81398 0.75107 0.54121 0.93186 0.91255 0.77411 0.14647 0.10172 0.24874 1.17437 0.81398 0.75106 0.54489 0.92862 0.91553 0.77436 0.14353 0.09744 0.24911 1.17440 0.81412 0.75201 0.54294 0.91574 0.92469 0.76963 -0.01754 0.15784 0.24598 1.17428 0.81430 0.72648 0.69268 0.90735 0.91758 0.87160 0.21784 0.22738 0.15404 1.17428 0.81430 0.72650 0.69259 0.90664 0.89725 0.89267 0.21670 0.19807 0.18432 1.17440 0.81412 0.75223 0.54369 0.93083 0.91000 0.76871 0.11259 0.03644 0.23676 0.51935 0.29861 0.51481 0.27156 0.51458 0.28843 0.51466 0.28789 0.51485 0.27125 0.51366 0.29470 0.51499 0.28432 0.51499 0.28425 0.51361 0.29493 0.51334 0.29810 0.51527 0.28586 0.52118 0.27839 0.51819 0.25367 0.51810 0.25446 0.51682 0.26043 0.51169 0.27617 0.51146 0.27572 0.51089 0.26448 0.51091 0.26446 0.51144 0.27577 0.51167 0.27586 0.51678 0.26018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.185181 -0.449171 -0.448948 -0.400784 -0.400712 -0.383381 0.359832 0.322021 -0.235523 -0.396067 -0.392891 -0.279820 -0.703523 -0.703312 -0.279785 0.182040 0.213629 0.196993 0.197447 0.213895 0.191647 0.200690 0.200763 0.191457 0.188560 0.198874 0.200426 0.228141 0.227434 0.222745 0.212140 0.212818 0.224633 0.224624 0.212790 0.212463 0.223035 0.00000 2.25028184e-01 2.04612146e-01 5.22654378e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5720 0.5201 0.1328 0.7844 -89.1648 -88.9741 -96.1105 -0.7825 -0.3210 1.9406 2.2516 2.4424 -4.6940 -0.7825 -0.3210 1.9406 -35.9387 -34.1339 10.3451 -8.4813 -12.9782 1.4602 2.5355 -5.8780 -2.1186 -2.8778 -3232.8344 -1254.6591 -648.8550 115.9993 41.5716 110.1316 -61.4833 30.3657 -106.0797 -756.7545 -683.2033 -335.4188 -20.5930 20.5512 25.5161 0 -583.981 4.986E-9 4.986E-5 1.674028,1.8158471,-3.4898751,-0.5817645,-0.2386833,1.4427953 C01 [X(C15H22)] 0.2250282 0.2046121 0.0522654 @ -0.000230910 -0.000046334 -0.000022198 0.000105577 -0.000029588 -0.000011389 0.000098787 -0.000022856 0.000073453 -0.000045022 -0.000007311 0.000033680 -0.000033509 0.000005854 -0.000000196 0.000039318 0.000007855 0.000010166 0.000189390 0.000118035 -0.000079682 -0.000049050 0.000197766 -0.000056948 0.000031936 -0.000122883 0.000027895 0.000005335 -0.000097514 -0.000002869 -0.000021718 -0.000028228 0.000033260 -0.000009392 -0.000018128 -0.000000956 -0.000103902 0.000049888 0.000010380 -0.000110060 0.000065341 -0.000006061 -0.000003952 -0.000023607 -0.000006433 0.000014980 0.000034276 -0.000021918 -0.000004029 0.000000228 0.000000355 0.000021994 0.000038064 -0.000008279 -0.000054138 -0.000016462 -0.000008802 -0.000020209 -0.000000654 0.000001800 0.000025918 -0.000002124 -0.000001923 0.000000898 0.000012692 0.000003398 -0.000002871 0.000013203 0.000019126 0.000026595 -0.000002819 0.000013626 0.000009730 0.000031407 0.000021291 0.000009387 0.000002246 0.000009989 0.000046451 0.000017293 0.000015182 -0.000026183 0.000011620 0.000029985 0.000002209 -0.000021925 0.000011929 -0.000016838 -0.000008239 0.000004600 0.000008509 -0.000030005 -0.000012996 0.000023481 -0.000020111 -0.000022059 0.000002502 -0.000020621 -0.000010775 0.000003547 -0.000029495 -0.000009835 0.000031379 -0.000037056 -0.000008893 0.000030193 0.000002659 -0.000019056 0.000003668 -0.000022466 -0.000008846 180.16049999999996 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244010 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8902.inp" -scrdir="/scratch/" chk=000244010-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 000244010 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000307 0.000070 0.051939 0.015213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.8372816463 194 448 194 56 56 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557837 0.000000 1.557634 2.551731 0.000000 2.567731 1.547258 2.984336 0.000000 2.566720 2.983690 1.546735 2.551656 0.000000 3.007804 2.557260 2.557248 1.547433 1.547628 0.000000 1.532668 2.567130 2.562307 3.936773 3.932839 4.440770 0.000000 2.616866 3.695773 3.683951 4.995620 4.985961 5.624142 1.431498 0.000000 3.145482 4.237127 4.223948 5.230636 5.218909 5.934183 2.621175 1.537529 0.000000 2.530224 3.116854 3.115245 4.555771 4.554151 4.909230 1.423909 2.452867 3.898233 0.000000 3.893942 4.845624 4.832469 6.258535 6.247517 6.877171 2.453919 1.422810 2.531449 2.789517 0.000000 3.850351 4.433520 4.427717 5.919912 5.915056 6.312849 2.479796 2.857372 4.392286 1.407774 2.433882 0.000000 4.223548 5.540080 4.902579 6.426442 5.884666 6.882476 3.682416 2.555443 1.553104 4.828668 3.100419 5.140960 0.000000 4.218851 4.913997 5.526324 5.896712 6.414907 6.883773 3.677783 2.554614 1.552922 4.825316 3.103854 5.140405 2.557134 0.000000 4.389765 5.161144 5.150384 6.662142 6.653137 7.184274 2.859575 2.478883 3.852703 2.434668 1.407954 1.413727 4.414694 4.417137 0.000000 1.107482 2.150648 2.150326 2.752589 2.751248 3.311879 2.169602 2.704817 2.638222 3.447023 4.117595 4.645176 3.685394 3.677966 4.914704 0.000000 2.192748 1.107459 3.513005 2.195189 3.991142 3.519881 2.785217 3.607513 4.042803 3.408895 4.674806 4.535568 5.503801 4.372524 5.075688 2.499864 0.000000 2.191174 1.109246 2.827504 2.180548 3.393772 2.836057 2.813875 4.116503 4.963779 2.816296 5.051668 4.083649 6.234216 5.664194 5.059032 3.074625 1.776810 0.000000 2.190691 2.826848 1.108991 3.393298 2.179956 2.835211 2.809385 4.105647 4.952153 2.814688 5.038872 4.077486 5.652620 6.222848 5.048028 3.074065 3.833970 2.650272 0.000000 2.193035 3.513304 1.107383 3.991900 2.194204 3.519527 2.778411 3.587712 4.020057 3.406989 4.652385 4.526531 4.351446 5.480952 5.057784 2.499944 4.356209 3.834758 1.776900 0.000000 2.842336 2.181265 3.398455 1.110197 2.832192 2.179665 4.246455 5.052998 4.953375 5.138255 6.402819 6.472351 6.103708 5.516434 7.021052 2.570446 2.508788 3.093669 4.076772 4.229390 0.000000 3.526434 2.188206 3.989126 1.107542 3.514455 2.193214 4.747728 5.818106 6.104142 5.198413 7.003118 6.504175 7.390769 6.594525 7.312362 3.767553 2.530817 2.500568 4.219339 5.039340 1.779676 0.000000 3.525933 3.989032 2.188256 3.514268 1.107561 2.193093 4.743238 5.804891 6.087559 5.197358 6.987428 6.498080 6.575353 7.375310 7.299696 3.766229 5.039071 4.220712 2.501282 2.529811 3.842229 4.359549 0.000000 2.840369 3.396767 2.180672 2.831590 1.110316 2.179807 4.241666 5.041975 4.939346 5.135941 6.390570 6.466895 5.503658 6.088422 7.011214 2.567771 4.227296 4.076337 3.093109 2.508050 2.659818 3.842277 1.779707 0.000000 3.423462 2.837370 2.837234 2.180273 2.180622 1.110076 4.650619 5.975686 6.531665 4.790600 7.097748 6.144559 7.502886 7.505322 7.187620 4.010593 3.845970 2.665199 2.664234 3.845408 3.092343 2.502702 2.503384 3.092682 0.000000 4.010536 3.518139 3.518060 2.192834 2.193102 1.107470 5.490462 6.606561 6.763144 6.014286 7.903251 7.418958 7.659971 7.661951 8.268746 4.127492 4.362863 3.845958 3.845088 4.362319 2.500743 2.537747 2.537111 2.501349 1.780486 0.000000 2.634234 3.689918 3.676476 4.428654 4.416357 5.110302 2.701355 2.166611 1.104764 4.114848 3.442122 4.910249 2.150564 2.150904 4.641113 1.820469 3.597432 4.574972 4.563626 3.574622 4.019854 5.347125 5.330071 4.004591 5.829798 5.849054 0.000000 2.695314 2.935120 2.940119 4.224944 4.228127 4.394823 2.177622 3.445492 4.791595 1.096920 3.886411 2.161739 5.745464 5.741397 3.423489 3.769691 3.451242 2.305067 2.311822 3.458865 5.001432 4.764844 4.771094 5.003579 4.060158 5.494137 4.822255 0.000000 4.786383 5.761596 5.746618 7.122708 7.109702 7.793686 3.445987 2.176410 2.693272 3.886528 1.097029 3.423327 2.920106 2.927176 2.162402 4.823298 5.493594 6.060151 6.045678 5.467647 7.146374 7.875636 7.856589 7.131816 8.091768 8.782874 3.763461 4.983405 0.000000 4.706510 5.118807 5.115118 6.567061 6.563819 6.869950 3.467419 3.953237 5.488118 2.176333 3.432477 1.095916 6.197891 6.197409 2.184376 5.596173 5.265954 4.562329 4.558445 5.260369 7.237451 7.052925 7.049320 7.233649 6.536470 7.973583 5.988872 2.488110 4.334007 0.000000 4.986946 6.272228 5.691833 7.302581 6.809532 7.791467 4.151180 2.850041 2.209293 5.088009 2.852476 5.094767 1.105733 2.834234 4.118785 4.597258 6.166749 6.860110 6.312796 5.117053 7.053273 8.230766 7.474519 6.517773 8.329615 8.626402 3.086711 6.095817 2.333827 6.097142 0.000000 4.886015 6.128199 5.553974 6.829997 6.318762 7.311948 4.585224 3.515229 2.200239 5.824679 4.126389 6.210961 1.106243 2.792843 5.478796 4.144616 6.044295 6.939903 6.418357 5.008990 6.338058 7.787739 7.012023 5.757729 8.049364 7.974505 2.478598 6.700355 3.833888 7.279072 1.786310 0.000000 4.050530 5.521290 4.379551 6.336162 5.369501 6.543442 3.618476 2.798342 2.207628 4.681077 3.413894 5.077400 1.105114 3.525806 4.537204 3.611515 5.702959 6.150352 5.107516 3.637718 6.092970 7.370300 5.915733 5.031683 7.122649 7.314437 2.515265 5.499897 3.453107 6.083042 1.784969 1.792650 0.000000 4.041494 4.388315 5.506735 5.379136 6.323765 6.543973 3.611568 2.798906 2.207180 4.677281 3.422694 5.079681 3.525587 1.105088 4.545110 3.596699 3.655777 5.118644 6.139651 5.680213 5.039535 5.933758 7.355549 6.075277 7.125876 7.315679 2.513659 5.494303 3.466982 6.085614 3.856013 3.804918 4.383539 0.000000 4.884930 5.569209 6.117221 6.335741 6.821407 7.317291 4.583121 3.514951 2.200426 5.823125 4.127737 6.210649 2.790727 1.106285 5.479801 4.141370 5.033783 6.433245 6.930987 6.023337 5.776209 7.036884 7.774288 6.325576 8.055537 7.980814 2.481297 6.698649 3.836690 7.278786 3.164978 2.569385 3.804833 1.792946 0.000000 4.979879 5.699357 6.256330 6.818326 7.289312 7.790084 4.143175 2.845976 2.208602 5.080224 2.852545 5.089441 2.836219 1.105738 4.117105 4.589176 5.133414 6.320105 6.845597 6.142447 6.527917 7.489950 8.213546 7.037432 8.328762 8.626026 3.086659 6.087323 2.340353 6.091737 2.665435 3.172188 3.856295 1.784868 1.786612 0.000000 5.485595 6.218952 6.207329 7.733763 7.723771 8.258966 3.955428 3.466656 4.708195 3.433275 2.176817 2.184844 5.099976 5.104200 1.095906 5.993203 6.083156 6.062093 6.050152 6.063629 8.099818 8.348320 8.333904 8.088954 8.220262 9.348589 5.591946 4.334023 2.489481 2.526301 4.593945 6.138977 5.264941 5.276205 6.140829 4.594668 0.000000 C15H22 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:13,14,6,4,5,15,12,2,3,11,10,9,1,8,7/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,14.3,15.3/rA:37CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s7;s8;s10;s9;s9;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8573757 0.3868458 0.3207825 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= 9045 NPrTT= 44932 LenC2= 8489 LenP2D= 28076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.16D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -583.639305216842 -583.748742723898 -0.109437507056 -583.977379453181 -0.228636729283 -583.978600864853 -0.001221411671 -583.980848966817 -0.002248101964 -583.980968411876 -0.000119445059 -583.980998697477 -0.000030285600 -583.980868075107 0.000130622369 -583.980868378448 -0.000000303341 -583.980868434894 -0.000000056445 -583.980868548953 -0.000000114059 -583.980868564875 -0.000000015922 -583.980868565182 -0.000000000307 -583.980868565239 -0.000000000058 -583.980868565255 -0.000000000015 -583.980868565 15 5.806702654333e+02 -3.347326195416e+03 1.185837779771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616112. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 2.47D+02 8.47D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 5.90D+01 2.05D+00. 111 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 1.18D-01 3.78D-02. 111 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 2.40D-05 5.43D-04. 52 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 3.26D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 2.23D-13 4.37D-08. 2 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 2.91D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.748 -3.694 165.266 0.132 -0.028 116.872 304.890 -2.157 304.399 0.385 -0.149 181.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2488.100S 2018-01-19T23:40:02.000+01:00 -9.90303 -9.90283 -9.90263 -9.89675 -9.89507 -9.89474 -9.89220 -9.89205 -9.88577 -9.88570 -9.88528 -9.88509 -9.88496 -9.87984 -9.87982 -0.77509 -0.74465 -0.71770 -0.68796 -0.66108 -0.65161 -0.63658 -0.60950 -0.55478 -0.55171 -0.53896 -0.51412 -0.49463 -0.48557 -0.44684 -0.42025 -0.40824 -0.39373 -0.38398 -0.38230 -0.37875 -0.37043 -0.36279 -0.36165 -0.33736 -0.33637 -0.33305 -0.32491 -0.32371 -0.30742 -0.30400 -0.29391 -0.29322 -0.28985 -0.27676 -0.27536 -0.25887 -0.25563 -0.25172 -0.20971 -0.20358 -0.02876 -0.02426 0.08578 0.08991 0.09617 0.09886 0.09979 0.10617 0.11468 0.11754 0.11975 0.13073 0.13487 0.13806 0.14177 0.14669 0.15782 0.16804 0.17146 0.17499 0.18424 0.18705 0.18805 0.19439 0.19802 0.20018 0.20425 0.21246 0.21670 0.21849 0.22189 0.22636 0.22795 0.23543 0.23770 0.25225 0.26033 0.27320 0.27764 0.28527 0.28787 0.29607 0.30315 0.30562 0.30597 0.31913 0.32516 0.33999 0.35971 0.36508 0.37125 0.37362 0.38441 0.38502 0.38692 0.39626 0.39999 0.40380 0.41812 0.43045 0.44004 0.44849 0.44998 0.46246 0.46704 0.47059 0.47354 0.48842 0.49654 0.50709 0.51031 0.52255 0.53775 0.56949 0.59370 0.59401 0.62919 0.64808 0.66985 0.67724 0.68430 0.70000 0.73099 0.74174 0.77602 0.81860 0.85062 0.87074 0.91412 0.93299 0.93759 0.94089 0.95898 0.96860 0.97489 1.00972 1.02342 1.03077 1.04810 1.07584 1.08540 1.11280 1.11353 1.11669 1.11884 1.13638 1.14138 1.17152 1.17815 1.18064 1.21110 1.21835 1.23156 1.24427 1.27088 1.28660 1.29282 1.32034 1.39018 1.41712 1.45160 1.49463 1.55621 22.34563 22.51340 22.55745 22.59412 22.59941 22.60382 22.63662 22.64775 22.67710 22.68669 22.69059 22.69629 22.71656 22.76083 22.81170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.184593 -0.449440 -0.449172 -0.401034 -0.401037 -0.382840 0.359882 0.322126 -0.235265 -0.396005 -0.393102 -0.279866 -0.703636 -0.703344 -0.279798 0.181886 0.213679 0.197003 0.197474 0.213913 0.191682 0.200733 0.200809 0.191492 0.188432 0.198800 0.200362 0.228143 0.227468 0.222761 0.212145 0.212829 0.224638 0.224626 0.212770 0.212453 0.223027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C -0.002707 -0.038758 -0.037786 -0.008618 -0.008736 0.004391 0.359882 0.322126 -0.034903 -0.167861 -0.165634 -0.057105 -0.054023 -0.053495 -0.056772 0.00000 2.01106762e-01 -2.33749061e-01 -1.44208357e-03 1.86748031e+02 -3.69359375e+00 1.65266270e+02 1.32096696e-01 -2.77984976e-02 1.16872476e+02 -31.8319 -28.2711 -9.3929 0.0003 0.0007 0.0009 14.8005 34.3842 68.8169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.4647 32.8650 67.9263 78.7767 131.4448 172.8017 207.9104 222.2396 225.8651 235.9285 259.3443 280.3377 303.1808 349.9265 356.0328 426.9922 449.4955 472.6759 500.0640 520.0129 556.5348 571.5509 621.0349 729.2159 763.9194 770.2288 771.5147 783.5738 824.7757 854.9303 873.0787 888.2498 892.4390 893.4347 912.5478 918.3492 951.7967 955.9919 985.8345 989.3291 1030.6055 1044.7567 1050.2562 1057.7590 1069.8242 1074.5400 1108.5087 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1.2934 1.5339 1.2974 1.3663 1.4732 1.5048 1.4974 1.1929 2.2928 1.3027 2.1492 1.0868 1.0932 1.0868 1.0475 1.0515 1.0985 1.4090 1.0964 1.1560 1.3379 6.2713 5.9681 1.0625 1.0622 1.0628 1.0619 1.0640 1.0349 1.0355 1.0801 1.0825 1.0968 1.0944 1.1008 1.1031 1.1026 1.1001 1.0990 1.1004 1.0991 1.0844 1.0877 1.0933 1.1006 0.0012 0.0019 0.0094 0.0115 0.0318 0.0503 0.0280 0.0512 0.0596 0.0455 0.1224 0.1324 0.1325 0.2415 0.1418 0.3265 0.3213 0.3330 0.2850 0.4940 0.6333 0.5623 1.0656 1.0441 0.6260 0.7011 0.9238 0.5237 1.3679 0.7289 0.6573 1.1193 1.1802 0.6898 0.5862 0.9154 0.7990 0.7387 0.7540 1.3673 1.1973 1.1881 0.8886 1.5189 0.8570 1.2472 1.8195 1.9021 1.7130 1.5273 0.8796 1.1954 1.2210 1.9989 1.3338 1.2023 1.3836 1.6303 1.2753 1.4925 1.2988 1.5807 1.3434 1.4294 1.5626 1.5962 1.6101 1.3317 2.6009 1.4980 2.6061 1.3654 1.3749 1.3714 1.3236 1.3361 1.3998 1.8064 1.4121 1.4913 1.7501 9.2415 9.1350 5.4940 5.4955 5.5050 5.5143 5.5320 5.3836 5.3962 5.6824 5.7946 5.9053 5.9039 5.9593 5.9804 6.0218 6.0859 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