Gaussian 09 GINC-KIMIK2023 CBGUSER 000292091 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,6,8,10,4,9,3,5,2,7,1/CRV:12.3,13.1/rA:35O1CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s7s8;s5;s5;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7293.inp" -scrdir="/scratch/" chk=000292091.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 000292091 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 3 4 7 14 5 15 16 6 17 18 10 11 19 8 20 21 9 9 22 23 24 25 12 26 27 28 29 30 13 31 32 33 34 35 1.2107 1.5365 1.5388 1.5282 1.1226 1.5414 1.1068 1.1124 1.533 1.1072 1.1078 1.5438 1.534 1.1207 1.5338 1.1068 1.1067 1.5175 1.531 1.1068 1.1085 1.1082 1.1095 1.5341 1.107 1.1083 1.095 1.096 1.0952 1.5273 1.1092 1.1075 1.0957 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 10 10 11 4 4 4 8 8 20 1 1 2 6 6 6 9 9 22 7 7 7 8 8 24 5 5 5 12 12 26 5 5 5 28 28 29 10 10 10 13 13 31 12 12 12 33 33 34 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 11 19 11 19 19 8 20 21 20 21 21 2 9 9 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 111.8725 110.9008 108.6236 109.8388 108.8412 106.5935 113.101 109.8512 109.1419 109.9592 109.8763 104.5608 111.5636 109.392 109.8209 110.161 109.9987 105.7382 112.3595 109.9448 108.1319 111.5216 107.0015 107.67 110.9724 110.1127 109.846 110.0476 109.8803 105.8566 123.0557 121.0304 115.87 111.5051 110.1728 109.864 109.6786 109.563 105.902 111.7156 108.8844 109.5254 110.6063 110.3836 105.528 114.1382 109.0301 108.8929 109.4148 109.365 105.6542 111.4489 111.7461 111.308 107.3063 107.5412 107.2549 111.7529 109.8037 109.8591 109.8104 109.7071 105.7308 111.6529 111.6993 111.0616 107.4521 107.4041 107.3402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 6 6 6 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 10 10 10 31 31 31 32 32 32 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 9 1 9 1 9 10 11 19 10 11 19 10 11 19 8 20 21 8 20 21 8 20 21 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 -75.9042 47.3636 161.4584 161.0875 -75.6446 38.4502 44.2618 167.5297 -78.3755 -177.4401 60.4196 -55.209 -53.8317 -175.972 68.3993 62.5211 -59.6192 -175.2479 -7.6769 174.714 -131.8517 50.5391 110.3895 -67.2197 -66.4066 168.7556 51.4585 170.3852 45.5474 -71.7497 55.8212 -69.0166 173.6863 58.2149 -63.8806 179.9185 179.9113 57.8158 -58.385 -63.9138 173.9907 57.7898 -61.8717 175.4531 60.6358 62.0945 -60.5807 -175.398 179.5958 56.9206 -57.8967 -62.7795 57.2744 177.1663 171.902 -68.0441 51.8478 54.8049 174.8589 -65.2493 -56.3147 -178.3438 65.3546 65.8187 -56.2104 -172.512 -177.9982 59.9726 -56.329 132.6571 -104.8894 10.0404 -49.6814 72.7721 -172.2981 51.1809 -70.2819 173.3061 173.4948 52.0321 -64.38 -70.6627 167.8746 51.4625 176.948 54.8402 -61.0369 -60.5867 177.3055 61.4284 54.6988 -67.4091 176.7139 59.7479 -60.6011 179.5983 -178.1481 61.5029 -58.2977 -62.3545 177.2965 57.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7062 LenP2D= 23554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.40D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00209 0.00251 0.00327 0.00400 0.00430 0.00466 0.00547 0.00598 0.01365 0.02149 0.02838 0.03159 0.03373 0.03539 0.03662 0.03702 0.04020 0.04185 0.04447 0.04542 0.04648 0.04720 0.04821 0.04874 0.05032 0.05036 0.05427 0.05482 0.05489 0.05546 0.05559 0.05770 0.06474 0.07136 0.07984 0.08095 0.08288 0.08309 0.08319 0.08773 0.08889 0.09008 0.10195 0.12059 0.12149 0.12204 0.12918 0.14024 0.15363 0.15956 0.15995 0.16016 0.16067 0.16116 0.16491 0.16866 0.17443 0.18874 0.20168 0.22225 0.22906 0.24049 0.25666 0.26779 0.27059 0.28007 0.28160 0.28552 0.28987 0.29103 0.29364 0.29568 0.29798 0.30483 0.30917 0.31751 0.32107 0.32464 0.32571 0.32717 0.32728 0.32773 0.32839 0.32876 0.32905 0.32938 0.32953 0.33002 0.33064 0.33150 0.33974 0.34146 0.34170 0.34199 0.34217 0.34319 0.36931 0.88512 RFO step: Lambda=-9.29737530D-08. 1 2 3 0.00138673 0.00000159 0.00000000 0.00000124 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.38336 2.91964 2.95359 2.90796 2.10493 2.93568 2.09435 2.09239 2.92002 2.09024 2.09675 2.94210 2.92634 2.10085 2.91867 2.09730 2.09208 2.88979 2.93818 2.09079 2.09440 2.09793 2.08554 2.92377 2.09836 2.09923 2.09012 2.08996 2.09060 2.91906 2.09411 2.09269 2.09101 2.09183 2.08926 1.98603 1.95057 1.90945 1.90555 1.85966 1.84509 2.01858 1.89361 1.89419 1.90038 1.91256 1.83571 1.96231 1.90365 1.89740 1.92022 1.91358 1.86393 1.98441 1.91353 1.88547 1.95121 1.85821 1.86519 1.94349 1.90917 1.91718 1.90840 1.92090 1.86289 2.13907 2.12201 2.02204 1.93650 1.93198 1.91106 1.91202 1.90485 1.86593 1.93981 1.89236 1.89898 1.89538 1.95082 1.88483 2.02399 1.88913 1.90988 1.89433 1.89305 1.84524 1.93508 1.94535 1.94134 1.87271 1.88370 1.88280 1.95855 1.91932 1.91694 1.90580 1.90605 1.85418 1.93752 1.93840 1.94641 1.87648 1.88110 1.88103 -1.03028 1.11009 3.09601 3.08463 -1.05818 0.92773 1.04729 -3.09553 -1.10961 -3.11088 1.03746 -0.98883 -0.91853 -3.05338 1.20352 1.06657 -1.06827 -3.09455 -0.01910 3.11042 -2.23180 0.89773 2.05682 -1.09684 -0.94740 3.13744 1.11091 -3.08418 1.00066 -1.02587 1.19984 -0.99850 -3.02504 0.99183 -1.11952 3.12435 3.11728 1.00593 -1.03338 -1.12098 3.05086 1.01155 -1.03022 3.12026 1.11732 1.14805 -0.98466 -2.98759 -3.10420 1.04628 -0.95665 -1.04203 1.04297 -3.13823 3.02400 -1.17419 0.92780 0.99730 3.08230 -1.09890 -0.97719 -3.10388 1.12648 1.13460 -0.99209 -3.04491 -3.10757 1.04893 -1.00390 2.21504 -1.98613 0.05971 -0.91461 1.16740 -3.06994 0.92224 -1.15797 3.04764 3.06055 0.98034 -1.09724 -1.18511 3.01787 0.94029 -3.12490 1.03329 -1.00125 -0.99494 -3.11995 1.12870 1.00195 -1.12306 3.12559 1.05273 -1.03404 -3.13250 -3.09775 1.09867 -0.99979 -1.07713 3.11929 1.02083 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00020 0.00003 0.00018 -0.00006 -0.00011 -0.00002 0.00008 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00006 0.00002 0.00001 0.00000 0.00018 0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00003 0.00007 0.00003 0.00005 -0.00007 0.00002 -0.00001 0.00007 0.00005 0.00006 0.00016 -0.00011 0.00028 -0.00054 0.00004 0.00020 0.00000 0.00019 0.00001 0.00025 -0.00025 -0.00021 0.00000 0.00012 -0.00008 0.00001 0.00000 -0.00005 -0.00020 0.00006 0.00034 -0.00002 -0.00012 -0.00003 0.00016 -0.00001 -0.00001 -0.00006 -0.00009 0.00000 0.00000 0.00015 -0.00016 -0.00006 -0.00003 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0.00009 -0.00009 -0.00007 -0.00001 0.00004 0.00006 0.00008 0.00103 0.00076 0.00092 0.00134 0.00107 0.00122 0.00104 0.00076 0.00092 -0.00028 -0.00022 -0.00029 -0.00039 -0.00033 -0.00040 -0.00055 -0.00049 -0.00056 0.00112 0.00097 0.00120 0.00105 0.00154 0.00139 0.00024 0.00018 0.00008 0.00029 0.00023 0.00013 0.00013 0.00007 -0.00003 -0.00020 -0.00023 -0.00026 -0.00029 -0.00032 -0.00035 -0.00012 -0.00015 -0.00018 -0.00084 -0.00077 -0.00062 -0.00083 -0.00075 -0.00061 -0.00082 -0.00074 -0.00060 0.00057 0.00062 0.00054 0.00043 0.00047 0.00040 0.00061 0.00066 0.00058 0.00032 0.00054 0.00033 0.00029 0.00052 0.00030 0.00039 0.00062 0.00041 -0.00107 -0.00124 -0.00097 -0.00092 -0.00109 -0.00082 0.00013 0.00053 0.00007 0.00004 0.00044 -0.00002 0.00007 0.00047 0.00001 0.00026 0.00034 0.00016 0.00004 0.00013 -0.00006 0.00003 0.00012 -0.00007 0.00003 0.00008 0.00004 0.00001 0.00006 0.00002 0.00010 0.00015 0.00011 -0.00012 -0.00027 0.00010 0.00009 -0.00013 -0.00009 0.00001 0.00005 0.00002 0.00004 0.00004 0.00014 -0.00011 -0.00008 0.00004 0.00002 -0.00002 -0.00007 0.00024 -0.00001 0.00000 -0.00006 -0.00003 -0.00004 0.00003 0.00001 0.00011 0.00007 0.00006 -0.00007 0.00002 0.00003 0.00010 0.00010 0.00007 0.00025 -0.00006 0.00056 -0.00085 -0.00016 0.00028 -0.00007 0.00035 -0.00018 -0.00002 -0.00001 -0.00007 -0.00005 0.00006 -0.00014 0.00002 0.00005 0.00006 -0.00005 -0.00003 0.00036 -0.00002 -0.00033 0.00008 0.00028 -0.00009 -0.00010 -0.00005 -0.00015 0.00010 0.00004 0.00023 -0.00028 -0.00002 -0.00001 0.00010 -0.00023 -0.00005 0.00022 -0.00065 0.00004 0.00015 0.00002 -0.00005 0.00053 0.00009 -0.00022 0.00012 0.00010 -0.00005 -0.00005 0.00004 -0.00006 -0.00012 0.00006 0.00000 0.00008 -0.00016 -0.00001 0.00002 0.00000 0.00000 0.00017 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00007 0.00013 0.00013 0.00093 0.00113 0.00113 0.00028 0.00048 0.00048 -0.00039 -0.00043 -0.00045 -0.00096 -0.00100 -0.00102 -0.00113 -0.00117 -0.00119 0.00284 0.00212 0.00320 0.00249 0.00365 0.00293 -0.00006 0.00003 -0.00025 -0.00045 -0.00037 -0.00065 -0.00036 -0.00027 -0.00055 -0.00031 -0.00036 -0.00038 -0.00024 -0.00030 -0.00031 -0.00013 -0.00019 -0.00020 -0.00132 -0.00134 -0.00123 -0.00141 -0.00143 -0.00132 -0.00152 -0.00154 -0.00143 -0.00054 -0.00047 -0.00049 -0.00044 -0.00037 -0.00039 -0.00008 -0.00001 -0.00003 0.00066 0.00098 0.00065 0.00069 0.00100 0.00068 0.00070 0.00102 0.00069 -0.00297 -0.00332 -0.00258 -0.00226 -0.00261 -0.00187 0.00039 0.00073 0.00009 0.00021 0.00055 -0.00009 0.00031 0.00065 0.00001 -0.00118 -0.00106 -0.00127 -0.00132 -0.00121 -0.00142 -0.00136 -0.00124 -0.00145 -0.00038 -0.00040 -0.00042 -0.00049 -0.00052 -0.00054 -0.00029 -0.00032 -0.00034 2.38324 2.91937 2.95369 2.90805 2.10480 2.93559 2.09435 2.09244 2.92004 2.09029 2.09679 2.94224 2.92623 2.10077 2.91871 2.09732 2.09206 2.88972 2.93842 2.09077 2.09440 2.09787 2.08552 2.92373 2.09839 2.09925 2.09023 2.09003 2.09066 2.91898 2.09413 2.09273 2.09111 2.09193 2.08933 1.98628 1.95051 1.91001 1.90470 1.85950 1.84537 2.01851 1.89395 1.89401 1.90036 1.91256 1.83564 1.96226 1.90371 1.89726 1.92024 1.91364 1.86398 1.98437 1.91350 1.88583 1.95119 1.85787 1.86527 1.94377 1.90908 1.91708 1.90836 1.92076 1.86300 2.13911 2.12223 2.02177 1.93648 1.93197 1.91116 1.91179 1.90480 1.86615 1.93916 1.89240 1.89913 1.89540 1.95077 1.88537 2.02408 1.88891 1.91000 1.89442 1.89300 1.84519 1.93513 1.94529 1.94122 1.87277 1.88370 1.88287 1.95840 1.91932 1.91696 1.90580 1.90605 1.85435 1.93753 1.93842 1.94638 1.87648 1.88109 1.88106 -1.03035 1.11022 3.09614 3.08556 -1.05706 0.92886 1.04756 -3.09505 -1.10913 -3.11127 1.03703 -0.98928 -0.91949 -3.05438 1.20250 1.06545 -1.06944 -3.09575 -0.01626 3.11255 -2.22859 0.90021 2.06047 -1.09391 -0.94746 3.13747 1.11065 -3.08463 1.00030 -1.02652 1.19948 -0.99877 -3.02559 0.99152 -1.11988 3.12398 3.11703 1.00563 -1.03370 -1.12111 3.05067 1.01135 -1.03154 3.11892 1.11610 1.14664 -0.98609 -2.98891 -3.10572 1.04474 -0.95808 -1.04256 1.04250 -3.13871 3.02356 -1.17457 0.92741 0.99723 3.08229 -1.09893 -0.97653 -3.10291 1.12713 1.13529 -0.99108 -3.04423 -3.10687 1.04994 -1.00321 2.21207 -1.98945 0.05713 -0.91687 1.16480 -3.07181 0.92263 -1.15724 3.04773 3.06076 0.98089 -1.09733 -1.18480 3.01852 0.94030 -3.12608 1.03222 -1.00253 -0.99627 -3.12115 1.12728 1.00059 -1.12430 3.12414 1.05235 -1.03444 -3.13292 -3.09824 1.09816 -1.00033 -1.07742 3.11898 1.02049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.008326 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.147905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 3 4 7 14 5 15 16 6 17 18 10 11 19 8 20 21 9 9 22 23 24 25 12 26 27 28 29 30 13 31 32 33 34 35 1.2612 1.545 1.563 1.5388 1.1139 1.5535 1.1083 1.1072 1.5452 1.1061 1.1096 1.5569 1.5486 1.1117 1.5445 1.1098 1.1071 1.5292 1.5548 1.1064 1.1083 1.1102 1.1036 1.5472 1.1104 1.1109 1.106 1.106 1.1063 1.5447 1.1082 1.1074 1.1065 1.1069 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 10 10 11 4 4 4 8 8 20 1 1 2 6 6 6 9 9 22 7 7 7 8 8 24 5 5 5 12 12 26 5 5 5 28 28 29 10 10 10 13 13 31 12 12 12 33 33 34 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 11 19 11 19 19 8 20 21 20 21 21 2 9 9 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 113.7911 111.7595 109.4035 109.1797 106.5509 105.7161 115.656 108.4957 108.5292 108.8836 109.5818 105.1784 112.4322 109.0711 108.7129 110.0205 109.6403 106.7951 113.6986 109.637 108.0295 111.7961 106.4673 106.8677 111.3539 109.3873 109.8465 109.3435 110.0596 106.7358 122.5596 121.5821 115.8546 110.953 110.6942 109.4955 109.5508 109.1399 106.91 111.1429 108.4244 108.8033 108.5974 111.7737 107.9931 115.9658 108.2393 109.4282 108.537 108.4637 105.7247 110.872 111.4605 111.2305 107.2987 107.9281 107.8762 112.2169 109.9692 109.8326 109.1944 109.2087 106.2365 111.0119 111.0621 111.5211 107.5141 107.7793 107.7752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 6 6 6 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 10 10 10 31 31 31 32 32 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 9 1 9 1 9 10 11 19 10 11 19 10 11 19 8 20 21 8 20 21 8 20 21 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 -59.0305 63.6037 177.3881 176.7364 -60.6293 53.155 60.0052 -177.3606 -63.5762 -178.2405 59.4418 -56.6556 -52.628 -174.9457 68.9569 61.1102 -61.2076 -177.3049 -1.0943 178.214 -127.8725 51.4359 117.8472 -62.8444 -54.2822 179.7622 63.6502 -176.7107 57.3337 -58.7783 68.7458 -57.2098 -173.3218 56.8275 -64.1439 179.0122 178.6068 57.6354 -59.2085 -64.2274 174.8013 57.9573 -59.0273 178.7777 64.0179 65.7784 -56.4167 -171.1764 -177.8574 59.9475 -54.8123 -59.7039 59.7576 -179.8072 173.2623 -67.2762 53.159 57.1413 176.6028 -62.962 -55.9891 -177.8394 64.5424 65.0079 -56.8424 -174.4606 -178.0506 60.099 -57.5191 126.9124 -113.797 3.4209 -52.4033 66.8873 -175.8949 52.8402 -66.3469 174.6167 175.3564 56.1693 -62.8671 -67.9017 172.9112 53.8748 -179.0434 59.2029 -57.3676 -57.006 -178.7597 64.6698 57.4073 -64.3464 179.0831 60.3169 -59.2459 -179.479 -177.4879 62.9493 -57.2837 -61.7149 178.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 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3.989921 6.456626 5.900532 7.316488 6.679733 2.566560 4.590702 1.544698 0.000000 3.113096 1.113879 2.184316 2.162288 2.879198 2.794094 2.130093 3.377368 2.825541 2.782957 4.287734 3.144574 4.018423 0.000000 2.762452 2.168346 1.108280 2.863512 2.180844 4.270740 2.785698 4.594763 4.212243 3.543732 2.737394 4.200035 5.669242 3.090670 0.000000 2.645496 2.168022 1.107247 3.540473 2.189139 4.747994 2.726357 5.023120 4.188369 2.923463 2.746905 2.927244 4.393148 2.522550 1.759794 0.000000 4.482206 2.190001 2.842387 1.106110 2.820018 2.186650 3.483794 3.509967 3.994121 3.178652 4.264388 4.438344 5.305099 2.486536 3.232152 3.850426 0.000000 3.595978 2.187859 2.816471 1.109550 3.463581 2.184329 2.828090 2.829677 3.397477 4.375068 4.646290 5.454201 6.576608 3.080082 2.628337 3.808719 1.778715 0.000000 4.839151 2.887418 2.172172 2.844488 1.111720 4.307716 4.305565 5.358412 5.404990 2.154323 2.152439 3.540490 4.720783 3.275686 2.481669 3.089231 2.254978 2.992573 0.000000 4.601802 2.857316 4.296134 2.181277 4.790664 1.109841 3.342487 2.180082 2.830493 4.678059 6.324451 5.417069 5.896278 2.612732 4.834682 4.957657 2.503182 3.097647 4.595251 0.000000 5.094129 3.538020 4.781238 2.185141 5.240601 1.107080 3.963163 2.187247 3.515602 5.527911 6.673106 6.564405 7.238611 3.799688 4.960312 5.662870 2.518982 2.506818 4.720519 1.779042 0.000000 4.472851 4.035688 5.512036 3.515662 6.498099 2.194835 3.495621 1.106397 2.189272 6.751900 7.899026 7.329978 7.982558 4.198588 5.696125 6.033885 4.356385 3.842555 6.347373 2.507279 2.537660 0.000000 3.601646 3.439251 4.646463 2.829435 5.738691 2.180909 2.847243 1.108311 2.185365 6.388686 6.971991 7.112038 8.063750 4.062582 4.514112 5.268755 3.834440 2.655755 5.515828 3.094113 2.503786 1.779273 0.000000 3.103501 2.896603 4.302326 3.415253 5.423204 2.833235 2.155018 2.179665 1.110178 5.445655 6.749165 5.555963 6.174680 2.673761 4.803715 4.429428 4.244591 4.090916 5.697185 2.658195 3.838266 2.483350 3.090823 0.000000 2.546416 3.525371 4.706298 3.974970 6.093742 3.522372 2.155089 2.215506 1.103623 6.517951 7.236810 6.685916 7.558413 3.819253 4.820796 4.800463 5.025576 4.196607 6.327226 3.856645 4.371546 2.571462 2.509791 1.790928 0.000000 6.184566 4.136913 3.539816 4.487503 2.176941 5.629315 5.595270 6.785770 6.587284 1.110402 2.765784 2.172361 2.772238 3.824807 4.344651 3.903751 3.743404 5.078187 2.459509 5.423478 6.149345 7.629416 7.263501 6.473800 7.575675 0.000000 5.090816 2.821857 2.884747 3.165737 2.192827 4.067974 4.262480 5.202451 5.020439 1.110867 3.521187 2.171745 2.774451 2.267113 3.858074 3.364675 2.565998 4.018464 2.443635 3.731689 4.704458 5.971009 5.821276 4.811970 6.057316 1.770768 0.000000 5.131080 4.244246 2.785296 4.733557 2.200410 6.274180 5.209234 6.936072 6.639991 3.532562 1.106045 4.234889 5.667333 4.817407 2.524244 3.091396 4.531549 4.533879 2.477482 6.696618 6.794828 8.022642 6.880467 7.078989 7.312344 3.752999 4.359749 0.000000 5.084460 4.256735 2.794645 5.187094 2.207788 6.624789 5.193111 7.245651 6.641168 2.899464 1.105959 2.957239 4.370986 4.481744 3.092525 2.545335 5.004015 5.325153 3.091375 6.799129 7.341049 8.284439 7.418706 6.843592 7.316259 3.217082 3.926856 1.781558 0.000000 6.216104 4.808118 3.511237 5.257816 2.205141 6.730147 6.057401 7.657392 7.387935 2.784323 1.106297 3.496342 4.646509 5.019826 3.761149 3.773342 4.734757 5.362317 2.521636 6.902024 7.227388 8.676040 7.812424 7.595809 8.207853 2.518344 3.768927 1.789006 1.788347 0.000000 4.347506 3.188779 2.846393 4.460330 2.889500 5.349965 4.010853 5.898083 5.025518 2.189263 3.603344 1.108153 2.177077 2.579921 3.893114 2.365228 4.422229 5.192659 3.861433 5.049269 6.295469 6.698194 6.518800 4.718104 5.791289 3.094824 2.536062 4.491499 3.245088 4.170126 0.000000 5.585782 4.393233 3.504648 5.476431 2.873257 6.614571 5.403914 7.331675 6.590019 2.186948 2.863715 1.107406 2.176708 4.017098 4.371381 3.079756 5.193221 6.047644 3.868170 6.401887 7.436707 8.210498 7.832013 6.404000 7.363392 2.536717 3.092701 3.899556 2.329481 3.081490 1.772173 0.000000 7.322054 5.571214 5.213000 6.271540 4.295922 7.083057 6.768994 8.085520 7.581424 2.834827 4.717904 2.199135 1.106513 4.827139 6.218992 5.111685 5.696795 7.091870 4.897413 6.537622 7.757549 8.764578 8.798360 7.120145 8.505541 2.584218 3.142576 5.820740 4.595925 4.509174 3.104646 2.540384 0.000000 6.422643 4.668673 4.789547 5.390633 4.300683 5.899929 5.709475 6.795944 6.256706 2.827340 5.200581 2.200100 1.106950 3.703231 5.887736 4.714739 4.985911 6.364229 4.882283 5.198392 6.650676 7.349092 7.637679 5.638298 7.177108 3.125591 2.577792 6.232851 5.125999 5.313564 2.549624 3.105201 1.785197 0.000000 6.787015 5.511473 5.261709 6.548262 4.825509 7.236951 6.376829 7.945919 7.137363 3.533169 5.275338 2.204861 1.105588 4.668468 6.312625 4.838492 6.255543 7.409936 5.663806 6.648820 8.089718 8.577302 8.718820 6.561063 7.919147 3.793908 3.790790 6.336045 4.847144 5.382509 2.519323 2.526779 1.787120 1.787426 0.000000 1.0885117 0.4043030 0.3852148 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7064 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.50D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.562634965615 -544.704760949424 -0.142125983809 -544.889979185574 -0.185218236150 -544.414627438109 0.475351747466 -544.893209126084 -0.478581687975 -544.946964496218 -0.053755370134 -544.947151273614 -0.000186777396 -544.947182968460 -0.000031694846 -544.947184645622 -0.000001677161 -544.947203374199 -0.000018728577 -544.947203739133 -0.000000364934 -544.947203723492 0.000000015641 -544.947203750541 -0.000000027050 -544.947203753840 -0.000000003299 -544.947203753967 -0.000000000127 -544.947203753961 0.000000000006 -544.947203754 16 5.424926818978e+02 -2.960391354963e+03 1.025922729576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17767224e-01 1.09753642e-01 1.17418079e+00 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 8 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 0.015437531 -0.012698951 -0.073376698 0.006891927 -0.001909779 -0.003930114 0.003653469 0.003250171 -0.005960621 0.001166095 -0.001094431 0.009325546 -0.002775491 -0.005788263 0.006707970 -0.004381760 -0.003632871 0.007740607 -0.013025668 0.017276103 0.059476509 -0.009504862 0.000635782 0.006738929 -0.010007351 0.007142360 -0.007039014 -0.001779403 -0.000779702 0.002555385 0.001793191 -0.001105456 0.001081343 -0.000725683 -0.001462881 -0.003678480 0.002484488 0.002441535 -0.003976995 -0.005518415 -0.004447510 -0.001521129 -0.001484364 -0.000994704 0.001702345 -0.001344349 -0.002156261 0.003566618 -0.000014753 0.000342848 0.000190644 -0.000890947 0.000157779 -0.002139117 0.002459817 0.000587620 -0.004411061 0.001378126 0.001931329 -0.000670311 -0.000730893 -0.000472549 0.000338552 -0.000362228 0.000264971 0.000053560 0.001429272 -0.000750145 -0.000119744 0.002068544 -0.000184208 0.003570730 0.003636517 -0.001575048 0.000102945 0.001547372 -0.000238782 0.000782488 0.000915099 0.002365641 0.000192335 -0.003685306 -0.006100789 -0.000074899 0.000934548 0.001369012 -0.006048726 0.006177498 -0.000505040 0.004642166 0.001403511 0.001576325 0.001062396 0.000543473 0.000509514 0.000618266 0.004920865 -0.001081899 0.005117404 -0.005457150 0.003976743 0.002664720 0.002847278 0.003151536 -0.005284549 0.073376698 0.010257855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.955206826161 -544.955223440787 -0.000016614626 -544.955223225766 0.000000215020 -544.955223542202 -0.000000316435 -544.955223585805 -0.000000043603 -544.955223589114 -0.000000003309 -544.955223589153 -0.000000000040 -544.955223589151 0.000000000002 -544.955223589 8 5.419626033644e+02 -2.945901807936e+03 1.018986919679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749144 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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 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 35 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 1 O 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 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|35 H 1S|2S 1.13255 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0698 1.2327 3.0998 3.3366 -79.4562 -81.7246 -90.3402 -2.7754 -5.6293 -3.3180 4.3841 2.1157 -6.4999 -2.7754 -5.6293 -3.3180 -37.4321 0.6694 9.4594 -14.1261 5.1255 4.5556 5.6138 7.2182 -3.5641 3.7096 -2989.5868 -839.4299 -708.8945 -14.0606 9.1853 -0.2973 -31.6693 -30.0888 -48.6735 -657.9258 -629.7119 -254.6539 -27.9185 -1.5479 -9.8518 0 -544.9552236 4.428E-9 2.866E-5 3.259506,1.5729908,-4.8324969,-2.0634276,-4.1852725,-2.4668413 C01 [X(C12H22O1)] -0.0274676 0.4849951 1.2195506 @ 0.000015172 -0.000009204 0.000038403 0.000131374 0.000033207 -0.000076405 -0.000022276 0.000005888 -0.000035223 -0.000026467 0.000018728 0.000035591 -0.000015206 -0.000090497 0.000033158 -0.000021079 0.000015775 -0.000008856 -0.000026422 -0.000037612 -0.000010446 -0.000019669 -0.000032757 0.000039421 -0.000036408 0.000072937 -0.000062047 0.000007211 0.000076641 -0.000007368 -0.000028305 0.000013904 0.000028257 -0.000010296 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AuxInfo=1/0/N:13,11,12,6,8,10,4,9,3,5,2,7,1/CRV:12.3,13.1/rA:35O1CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s7s8;s5;s5;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292091 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,6,8,10,4,9,3,5,2,7,1/CRV:12.3,13.1/rA:35O1CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s7s8;s5;s5;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8651.inp" -scrdir="/scratch/" chk=000292091-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 000292091 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000256 0.000069 0.075152 0.028485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084721e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9970631121 174 400 174 51 51 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 35 35 35 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,8,10,4,9,3,5,2,7,1/CRV:12.3,13.1/rA:35O1CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s7s8;s5;s5;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.459197 0.000000 2.815113 1.545006 0.000000 3.562951 1.562970 2.603497 0.000000 4.364848 2.622740 1.553494 3.171276 0.000000 4.142037 2.583354 3.972468 1.545208 4.614571 0.000000 1.261221 1.538826 2.552990 2.528081 3.971530 2.949263 0.000000 3.562922 3.032139 4.458101 2.551695 5.491415 1.544493 2.543847 0.000000 2.439125 2.599782 3.952207 2.989000 5.219114 2.553511 1.529211 1.554818 0.000000 5.123827 3.125047 2.604124 3.717242 1.556892 4.864070 4.534648 5.884905 5.555077 0.000000 5.150152 3.956299 2.535399 4.582209 1.548551 6.080439 5.083426 6.850489 6.478167 2.571440 0.000000 5.207604 3.712996 3.177093 4.736098 2.631926 5.735373 4.804615 6.513323 5.836450 1.547190 3.202079 0.000000 6.436196 4.838541 4.606188 5.712086 3.989921 6.456627 5.900532 7.316488 6.679733 2.566560 4.590701 1.544698 0.000000 3.113096 1.113879 2.184316 2.162288 2.879199 2.794095 2.130093 3.377368 2.825542 2.782957 4.287734 3.144574 4.018423 0.000000 2.762452 2.168346 1.108281 2.863512 2.180844 4.270739 2.785697 4.594763 4.212242 3.543733 2.737395 4.200036 5.669242 3.090670 0.000000 2.645496 2.168022 1.107247 3.540474 2.189139 4.747995 2.726357 5.023119 4.188369 2.923463 2.746906 2.927244 4.393147 2.522550 1.759795 0.000000 4.482205 2.190001 2.842387 1.106110 2.820018 2.186650 3.483794 3.509967 3.994121 3.178652 4.264387 4.438344 5.305099 2.486536 3.232151 3.850426 0.000000 3.595978 2.187859 2.816472 1.109551 3.463581 2.184329 2.828090 2.829677 3.397477 4.375068 4.646290 5.454201 6.576608 3.080082 2.628336 3.808719 1.778715 0.000000 4.839151 2.887418 2.172173 2.844488 1.111720 4.307716 4.305565 5.358412 5.404991 2.154322 2.152439 3.540490 4.720782 3.275687 2.481670 3.089232 2.254978 2.992574 0.000000 4.601802 2.857315 4.296134 2.181277 4.790664 1.109841 3.342487 2.180082 2.830493 4.678058 6.324451 5.417069 5.896277 2.612732 4.834682 4.957657 2.503183 3.097647 4.595250 0.000000 5.094129 3.538020 4.781239 2.185142 5.240602 1.107079 3.963163 2.187247 3.515602 5.527911 6.673106 6.564405 7.238611 3.799688 4.960311 5.662871 2.518982 2.506818 4.720519 1.779043 0.000000 4.472850 4.035688 5.512036 3.515662 6.498099 2.194836 3.495621 1.106397 2.189271 6.751900 7.899025 7.329977 7.982557 4.198588 5.696124 6.033885 4.356385 3.842555 6.347374 2.507279 2.537660 0.000000 3.601645 3.439252 4.646464 2.829435 5.738691 2.180910 2.847243 1.108311 2.185364 6.388686 6.971991 7.112038 8.063750 4.062582 4.514111 5.268755 3.834441 2.655755 5.515829 3.094113 2.503787 1.779273 0.000000 3.103500 2.896603 4.302325 3.415253 5.423205 2.833236 2.155018 2.179664 1.110178 5.445655 6.749165 5.555963 6.174680 2.673761 4.803714 4.429427 4.244591 4.090917 5.697185 2.658195 3.838267 2.483350 3.090823 0.000000 2.546415 3.525372 4.706298 3.974970 6.093743 3.522373 2.155089 2.215506 1.103623 6.517951 7.236810 6.685916 7.558413 3.819253 4.820796 4.800463 5.025577 4.196608 6.327226 3.856645 4.371547 2.571462 2.509791 1.790928 0.000000 6.184567 4.136913 3.539816 4.487503 2.176941 5.629315 5.595270 6.785770 6.587284 1.110403 2.765784 2.172361 2.772237 3.824808 4.344651 3.903751 3.743403 5.078188 2.459508 5.423477 6.149345 7.629416 7.263501 6.473800 7.575675 0.000000 5.090817 2.821857 2.884747 3.165737 2.192827 4.067975 4.262480 5.202451 5.020439 1.110867 3.521187 2.171745 2.774451 2.267114 3.858074 3.364675 2.565998 4.018464 2.443634 3.731689 4.704458 5.971009 5.821276 4.811971 6.057317 1.770768 0.000000 5.131081 4.244246 2.785297 4.733557 2.200410 6.274181 5.209234 6.936072 6.639991 3.532563 1.106045 4.234890 5.667333 4.817408 2.524245 3.091397 4.531549 4.533880 2.477483 6.696618 6.794829 8.022642 6.880467 7.078989 7.312344 3.753000 4.359749 0.000000 5.084460 4.256735 2.794644 5.187094 2.207788 6.624789 5.193110 7.245651 6.641168 2.899464 1.105960 2.957240 4.370986 4.481744 3.092525 2.545335 5.004014 5.325152 3.091375 6.799129 7.341049 8.284438 7.418705 6.843592 7.316259 3.217083 3.926856 1.781558 0.000000 6.216105 4.808119 3.511238 5.257817 2.205141 6.730148 6.057402 7.657392 7.387936 2.784324 1.106297 3.496342 4.646509 5.019827 3.761149 3.773343 4.734757 5.362318 2.521636 6.902024 7.227389 8.676041 7.812425 7.595810 8.207854 2.518345 3.768928 1.789007 1.788347 0.000000 4.347506 3.188779 2.846393 4.460330 2.889500 5.349965 4.010853 5.898082 5.025518 2.189263 3.603344 1.108154 2.177077 2.579920 3.893114 2.365228 4.422228 5.192659 3.861433 5.049268 6.295469 6.698193 6.518800 4.718104 5.791289 3.094824 2.536062 4.491500 3.245089 4.170127 0.000000 5.585782 4.393233 3.504647 5.476431 2.873256 6.614571 5.403914 7.331675 6.590020 2.186948 2.863715 1.107406 2.176708 4.017097 4.371381 3.079756 5.193220 6.047643 3.868170 6.401886 7.436707 8.210498 7.832013 6.404000 7.363393 2.536717 3.092701 3.899556 2.329481 3.081491 1.772173 0.000000 7.322054 5.571213 5.212999 6.271539 4.295922 7.083057 6.768994 8.085519 7.581425 2.834826 4.717904 2.199135 1.106513 4.827140 6.218992 5.111685 5.696795 7.091871 4.897412 6.537621 7.757549 8.764578 8.798360 7.120145 8.505542 2.584218 3.142575 5.820740 4.595925 4.509174 3.104646 2.540383 0.000000 6.422643 4.668673 4.789547 5.390633 4.300683 5.899929 5.709476 6.795944 6.256706 2.827339 5.200580 2.200100 1.106950 3.703231 5.887736 4.714738 4.985911 6.364229 4.882283 5.198392 6.650676 7.349092 7.637679 5.638299 7.177109 3.125590 2.577792 6.232851 5.125999 5.313564 2.549623 3.105200 1.785196 0.000000 6.787015 5.511472 5.261708 6.548262 4.825509 7.236951 6.376828 7.945918 7.137363 3.533169 5.275338 2.204860 1.105588 4.668468 6.312625 4.838491 6.255542 7.409936 5.663806 6.648819 8.089717 8.577301 8.718820 6.561063 7.919147 3.793908 3.790790 6.336046 4.847143 5.382509 2.519322 2.526779 1.787120 1.787426 0.000000 C12H22O 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,6,8,10,4,9,3,5,2,7,1/CRV:12.3,13.1/rA:35O1CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s6;s7s8;s5;s5;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0885118 0.4043030 0.3852148 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= 7503 NPrTT= 36924 LenC2= 7064 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.50D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.584435267541 -544.718561790250 -0.134126522709 -544.861808335990 -0.143246545740 -543.994525423350 0.867282912641 -544.849885277199 -0.855359853849 -544.954984041867 -0.105098764668 -544.955077628541 -0.000093586675 -544.955146891050 -0.000069262509 -544.955149467226 -0.000002576175 -544.955160103917 -0.000010636692 -544.955160418829 -0.000000314912 -544.955160251958 0.000000166871 -544.955160478951 -0.000000226992 -544.955160481432 -0.000000002481 -544.955160481551 -0.000000000120 -544.955160481558 -0.000000000006 -544.955160482 16 5.419629534151e+02 -2.945902224017e+03 1.018987047008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597619. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.19D+02 2.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 3.36D+01 1.50D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 3.41D-02 1.24D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 7.15D-06 2.64D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 5.12D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 2.21D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.690 4.781 122.309 0.058 -3.490 118.172 195.105 3.651 206.303 0.603 -18.389 205.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1909.600S 2018-04-10T10:58:26.000+02:00 -18.74914 -9.97984 -9.90780 -9.90449 -9.90179 -9.90173 -9.90079 -9.89631 -9.88677 -9.88579 -9.88235 -9.87979 -9.87569 -0.94347 -0.75929 -0.73164 -0.69510 -0.67299 -0.65854 -0.60339 -0.60046 -0.55437 -0.53168 -0.52857 -0.48042 -0.47076 -0.42302 -0.41680 -0.40851 -0.40014 -0.38926 -0.38294 -0.37524 -0.36924 -0.35343 -0.35103 -0.34402 -0.32807 -0.32304 -0.31882 -0.31162 -0.30397 -0.29939 -0.29820 -0.28685 -0.28139 -0.27609 -0.26678 -0.26379 -0.25682 -0.18985 -0.05978 0.07229 0.08144 0.08369 0.09609 0.10050 0.10826 0.11376 0.12027 0.12254 0.13462 0.13582 0.14297 0.14721 0.15167 0.15964 0.16505 0.16892 0.17140 0.17771 0.17871 0.18563 0.19203 0.19744 0.19879 0.20310 0.20686 0.21463 0.22202 0.23188 0.23598 0.24123 0.24310 0.25343 0.26149 0.27183 0.27455 0.27933 0.29298 0.29930 0.29940 0.30460 0.32880 0.33421 0.33893 0.35176 0.35665 0.36803 0.37421 0.38075 0.39390 0.40370 0.41653 0.41866 0.44671 0.45111 0.45703 0.46602 0.47474 0.49866 0.50314 0.51010 0.52343 0.53549 0.55814 0.55979 0.59412 0.60992 0.63348 0.68032 0.69445 0.74042 0.75389 0.80234 0.83400 0.84984 0.87919 0.89195 0.90179 0.94057 0.95788 0.96138 0.98035 0.99177 1.01220 1.03068 1.03365 1.04367 1.06789 1.07988 1.09136 1.09743 1.10969 1.11979 1.13812 1.15456 1.16194 1.17163 1.19891 1.21581 1.23967 1.24923 1.28886 1.32826 1.33171 1.39540 1.40134 1.43355 1.53933 1.66711 22.41739 22.50769 22.56052 22.57825 22.60748 22.64385 22.65379 22.65997 22.67319 22.68277 22.69350 22.71654 41.53987 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 O 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 -0.198606 -0.109549 -0.478244 -0.449106 -0.013682 -0.411072 0.139052 -0.392007 -0.519684 -0.388605 -0.752593 -0.383617 -0.692242 0.231588 0.212011 0.222445 0.218131 0.208978 0.201304 0.190809 0.215324 0.213715 0.210318 0.217500 0.240910 0.188454 0.188097 0.215264 0.214152 0.210510 0.208597 0.210617 0.209460 0.204571 0.217200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.198606 0.122039 -0.043788 -0.021997 0.187623 -0.004939 0.139052 0.032027 -0.061275 -0.012054 -0.112666 0.035596 -0.061011 0.00000 3.35678235e-02 8.70683995e-01 -9.81848795e-01 1.41690193e+02 4.78051887e+00 1.22308880e+02 5.81880691e-02 -3.48970876e+00 1.18172111e+02 -24.7825 -14.0071 -7.3163 0.0002 0.0005 0.0007 30.7892 42.0726 70.6207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2938 41.7613 70.5446 80.4771 114.0282 122.4018 160.8899 195.5382 206.1045 219.9443 250.2815 271.7887 296.7934 318.5351 340.4554 394.9807 413.9662 445.2190 516.1227 536.7928 559.1812 651.2310 736.2333 742.0001 784.1475 807.1880 834.7174 855.0910 864.1204 881.3190 893.1913 916.6870 951.0763 960.5175 1007.1734 1010.6082 1034.2817 1048.9694 1059.6029 1061.9706 1087.2349 1111.5650 1115.8026 1135.3546 1151.1256 1173.7431 1183.5531 1224.3698 1237.2641 1243.5239 1252.7357 1275.0699 1276.1723 1285.8399 1295.1234 1302.5281 1314.9077 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