Gaussian 09 GINC-KIMIK2024 CBGUSER 000219534 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23489.inp" -scrdir="/scratch/" chk=000219534.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 000219534 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 38 11 4 5 7 11 8 9 10 6 15 16 12 13 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.3846 0.9927 1.2102 1.5911 1.5441 1.5342 1.5341 1.5403 1.5385 1.5399 1.5562 1.1136 1.1101 1.5483 1.5414 1.5363 1.0991 1.1018 1.0949 1.0957 1.0951 1.0974 1.0944 1.0988 1.0951 1.0956 1.0948 1.0966 1.0936 1.0946 1.0948 1.0954 1.0939 1.0933 1.0948 1.0957 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 15 5 5 5 12 12 13 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 7 11 7 11 11 8 9 10 9 10 10 6 15 16 15 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 112.1067 110.3977 110.0944 107.8974 112.5028 109.6785 106.0825 109.5541 111.197 109.6094 108.5777 109.1836 108.6836 120.0406 107.2071 107.8891 107.5544 107.782 105.484 107.0449 111.0694 112.4266 107.912 108.4725 109.7455 111.6409 111.1684 111.3967 106.6056 108.1599 107.6478 112.2297 111.172 111.9291 106.9203 107.0795 107.2093 112.2335 112.0069 111.1052 107.0698 107.0161 107.1065 110.9842 112.0039 111.5688 107.0087 107.376 107.6547 117.549 112.6655 129.7839 111.7541 111.1995 111.5235 107.2801 107.7466 107.0993 111.0547 111.6435 112.1462 107.2678 106.9242 107.5383 111.3786 111.4303 111.8482 107.1739 106.8858 107.8736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 7 7 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 15 15 15 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 11 11 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 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 3 8 9 10 8 9 10 8 9 10 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -0.3796 -179.9714 171.2204 51.1961 -68.9965 -63.971 176.0047 55.8121 51.3774 -68.6469 171.1605 169.6121 -67.4432 45.7378 46.1896 169.1343 -77.6846 -71.6246 51.3201 164.5012 50.7399 169.6437 -70.2967 174.3313 -66.7649 53.2947 -65.7496 53.1542 173.2138 77.3389 -102.1901 -42.9572 137.5138 -164.7015 15.7695 -68.9704 171.3294 51.4648 52.6424 -67.0578 173.0775 170.9859 51.2857 -68.5789 -70.4139 50.0669 169.8074 168.9846 -70.5347 49.2059 50.3252 170.8059 -69.4535 171.5017 -68.9668 51.7955 -68.4887 51.0429 171.8052 49.7886 169.3201 -69.9176 158.8385 -83.5905 39.8225 36.0621 153.6331 -82.9539 -77.2359 40.335 163.748 57.8876 177.7427 -62.7865 -61.7337 58.1214 177.5921 179.4296 -60.7153 58.7554 -174.2236 -54.5569 66.2084 -57.1815 62.4853 -176.7494 60.8405 -179.4927 -58.7274 174.7798 55.1566 -65.6807 56.6025 -63.0207 176.142 -61.0709 179.3059 58.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8451 LenP2D= 28422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.99D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00232 0.00234 0.00243 0.00260 0.00291 0.00336 0.00458 0.00509 0.01335 0.01381 0.01912 0.03024 0.03691 0.04262 0.04513 0.04627 0.04676 0.05003 0.05201 0.05220 0.05233 0.05260 0.05290 0.05326 0.05410 0.05465 0.05469 0.05516 0.05532 0.05555 0.05599 0.05615 0.05668 0.05709 0.05789 0.07174 0.07957 0.09856 0.12807 0.13771 0.14731 0.14899 0.15003 0.15116 0.15701 0.15825 0.15883 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16036 0.16060 0.16148 0.16599 0.17209 0.19655 0.24987 0.25581 0.26450 0.27261 0.27711 0.27895 0.28361 0.28491 0.28659 0.28742 0.28919 0.29243 0.30621 0.32260 0.32642 0.33193 0.33692 0.33852 0.33872 0.33907 0.34058 0.34097 0.34151 0.34185 0.34208 0.34229 0.34231 0.34258 0.34264 0.34278 0.34285 0.34326 0.34378 0.34385 0.34413 0.34938 0.39093 0.47741 0.48878 0.90090 RFO step: Lambda=-1.06387210D-07. 1 2 0.00064026 0.00000030 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.66597 1.88290 2.36689 3.08007 2.96836 2.93209 2.90385 2.94016 2.93960 2.93980 2.97298 2.08644 2.09562 2.94528 2.93896 2.93239 2.08350 2.08149 2.08183 2.08874 2.08967 2.08654 2.08643 2.08331 2.09101 2.09041 2.08525 2.08901 2.09213 2.09066 2.09049 2.09183 2.09235 2.08176 2.09127 2.08884 2.08818 1.88179 1.90922 1.91391 1.87344 1.96847 1.93204 1.86405 1.92737 1.96463 1.91591 1.88237 1.88907 1.88234 2.13275 1.86520 1.87034 1.86097 1.85877 1.86042 1.84404 1.96800 1.97243 1.87211 1.88732 1.91423 1.94465 1.93757 1.92937 1.85884 1.89767 1.89351 1.94989 1.90948 1.96468 1.87497 1.88121 1.88018 1.95406 1.95112 1.90020 1.89185 1.87342 1.89061 1.90245 1.95771 1.95855 1.87717 1.87526 1.88921 2.08934 1.98510 2.20833 1.93915 1.93139 1.93898 1.88236 1.88418 1.88565 1.91820 1.93574 1.96601 1.87877 1.87665 1.88541 1.91940 1.93772 1.96039 1.88344 1.87380 1.88628 -0.00509 -3.11780 2.84673 0.74186 -1.35499 -1.26922 2.90910 0.81226 0.74953 -1.35534 2.83100 2.99029 -1.14662 0.84223 0.85537 3.00165 -1.29269 -1.23196 0.91432 2.90317 0.84343 2.91214 -1.26880 2.97571 -1.23876 0.86349 -1.18128 0.88744 2.98969 1.29097 -1.81940 -0.79166 2.38115 -2.94068 0.23213 -1.21388 2.99542 0.90567 0.93948 -1.13440 3.05903 2.97164 0.89776 -1.19200 -1.20262 0.92398 3.01203 2.95004 -1.20654 0.88151 0.91349 3.04010 -1.15504 3.01313 -1.19317 0.93810 -1.16524 0.91165 3.04291 0.86694 2.94383 -1.20809 2.89103 -1.35259 0.83068 0.74279 2.78236 -1.31756 -1.23876 0.80081 2.98408 0.99859 3.08920 -1.09936 -1.10483 0.98579 3.08041 3.11506 -1.07751 1.01711 -2.96890 -0.89351 1.22216 -0.94605 1.12934 -3.03818 1.09970 -3.10810 -0.99242 3.05145 0.96823 -1.14606 1.01655 -1.06667 3.10223 -1.01965 -3.10286 1.06603 -0.00005 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00005 -0.00006 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00002 0.00006 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00006 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00005 0.00012 0.00007 -0.00004 -0.00009 0.00000 -0.00007 0.00007 0.00009 -0.00006 -0.00001 -0.00007 -0.00004 -0.00002 -0.00004 0.00011 -0.00003 -0.00005 0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00004 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0.00003 -0.00018 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00027 -0.00002 -0.00005 -0.00005 0.00005 -0.00003 -0.00002 0.00007 0.00015 0.00016 0.00025 -0.00007 0.00000 -0.00011 -0.00017 -0.00010 -0.00021 -0.00026 -0.00019 -0.00030 0.00029 0.00037 0.00020 0.00016 0.00024 0.00008 0.00017 0.00025 0.00009 -0.00132 -0.00162 -0.00101 -0.00132 -0.00108 -0.00138 -0.00100 -0.00096 -0.00093 -0.00109 -0.00105 -0.00102 -0.00117 -0.00113 -0.00110 0.00032 0.00021 0.00027 0.00007 -0.00003 0.00002 0.00023 0.00012 0.00018 0.00020 0.00010 0.00011 0.00057 0.00047 0.00047 0.00042 0.00032 0.00033 -0.00007 -0.00010 -0.00009 0.00002 0.00000 0.00000 0.00005 0.00002 0.00003 -0.00032 -0.00035 -0.00035 -0.00037 -0.00040 -0.00040 -0.00040 -0.00043 -0.00043 0.00027 0.00037 0.00030 0.00025 0.00035 0.00028 0.00032 0.00042 0.00035 -0.00013 -0.00015 -0.00011 -0.00009 -0.00010 -0.00007 -0.00009 -0.00011 -0.00007 -0.00013 0.00002 -0.00013 -0.00002 -0.00006 -0.00005 0.00016 -0.00007 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0.00019 0.00004 0.00058 0.00066 0.00054 0.00046 0.00055 0.00042 0.00047 0.00055 0.00043 -0.00127 -0.00178 -0.00095 -0.00145 -0.00102 -0.00153 -0.00114 -0.00110 -0.00106 -0.00113 -0.00108 -0.00104 -0.00133 -0.00128 -0.00125 0.00027 0.00023 0.00024 -0.00010 -0.00015 -0.00013 0.00014 0.00009 0.00011 0.00053 0.00047 0.00043 0.00101 0.00095 0.00091 0.00073 0.00067 0.00063 0.00002 -0.00006 0.00002 -0.00005 -0.00014 -0.00006 0.00005 -0.00004 0.00005 -0.00035 -0.00036 -0.00035 -0.00033 -0.00034 -0.00032 -0.00034 -0.00036 -0.00034 0.00009 0.00011 0.00007 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00001 -0.00062 -0.00058 -0.00060 -0.00058 -0.00054 -0.00056 -0.00054 -0.00050 -0.00052 2.66583 1.88292 2.36676 3.08005 2.96829 2.93204 2.90401 2.94009 2.93943 2.93955 2.97300 2.08649 2.09563 2.94515 2.93889 2.93234 2.08348 2.08157 2.08184 2.08870 2.08969 2.08651 2.08643 2.08336 2.09099 2.09043 2.08523 2.08900 2.09208 2.09064 2.09044 2.09181 2.09232 2.08173 2.09126 2.08884 2.08822 1.88185 1.90901 1.91409 1.87340 1.96850 1.93196 1.86418 1.92783 1.96450 1.91589 1.88219 1.88896 1.88229 2.13292 1.86507 1.87037 1.86110 1.85862 1.86034 1.84398 1.96803 1.97245 1.87205 1.88734 1.91426 1.94462 1.93756 1.92932 1.85892 1.89774 1.89344 1.95002 1.90951 1.96464 1.87484 1.88122 1.88016 1.95404 1.95105 1.90029 1.89187 1.87341 1.89061 1.90244 1.95754 1.95869 1.87721 1.87528 1.88921 2.08918 1.98510 2.20851 1.93921 1.93142 1.93896 1.88230 1.88415 1.88565 1.91827 1.93572 1.96592 1.87876 1.87667 1.88544 1.91937 1.93767 1.96047 1.88346 1.87379 1.88628 -0.00474 -3.11793 2.84650 0.74162 -1.35507 -1.26942 2.90888 0.81219 0.74955 -1.35534 2.83116 2.99051 -1.14620 0.84251 0.85549 3.00197 -1.29251 -1.23197 0.91451 2.90321 0.84400 2.91281 -1.26826 2.97617 -1.23821 0.86391 -1.18081 0.88800 2.99011 1.28970 -1.82118 -0.79261 2.37970 -2.94170 0.23060 -1.21502 2.99433 0.90461 0.93836 -1.13548 3.05798 2.97031 0.89648 -1.19325 -1.20235 0.92421 3.01227 2.94993 -1.20669 0.88137 0.91363 3.04019 -1.15493 3.01366 -1.19270 0.93853 -1.16422 0.91260 3.04383 0.86767 2.94449 -1.20746 2.89105 -1.35265 0.83069 0.74274 2.78222 -1.31762 -1.23870 0.80078 2.98413 0.99824 3.08884 -1.09970 -1.10515 0.98544 3.08009 3.11472 -1.07787 1.01678 -2.96881 -0.89340 1.22223 -0.94605 1.12936 -3.03819 1.09971 -3.10806 -0.99243 3.05083 0.96765 -1.14666 1.01597 -1.06721 3.10167 -1.02018 -3.10337 1.06551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.002934 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.950628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 38 11 4 5 7 11 8 9 10 6 15 16 12 13 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4108 0.9964 1.2525 1.6299 1.5708 1.5516 1.5367 1.5559 1.5556 1.5557 1.5732 1.1041 1.109 1.5586 1.5552 1.5518 1.1025 1.1015 1.1017 1.1053 1.1058 1.1041 1.1041 1.1024 1.1065 1.1062 1.1035 1.1055 1.1071 1.1063 1.1062 1.1069 1.1072 1.1016 1.1067 1.1054 1.105 -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 = -0.0001|-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 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 11 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 15 5 5 5 12 12 13 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 38 5 7 11 7 11 11 8 9 10 9 10 10 6 15 16 15 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 107.8184 109.3902 109.6588 107.3403 112.7848 110.6978 106.802 110.4302 112.565 109.7736 107.8517 108.2356 107.8499 122.1978 106.8678 107.1626 106.6255 106.4995 106.5943 105.6556 112.7579 113.0117 107.2638 108.1354 109.6775 111.4204 111.0144 110.5447 106.5037 108.7284 108.49 111.7204 109.4051 112.5678 107.4277 107.7854 107.7265 111.9594 111.7911 108.8736 108.395 107.3389 108.3239 109.0022 112.1686 112.2168 107.5539 107.4445 108.244 119.7106 113.738 126.5278 111.1051 110.6608 111.0952 107.8514 107.9553 108.0396 109.9045 110.9098 112.6438 107.6455 107.5242 108.026 109.9737 111.0235 112.3222 107.9134 107.361 108.0757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 38 38 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 7 7 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 15 15 15 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 11 11 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 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 3 8 9 10 8 9 10 8 9 10 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -0.2914 -178.6365 163.1055 42.5055 -77.635 -72.7207 166.6793 46.5389 42.9447 -77.6552 162.2043 171.331 -65.6963 48.2564 49.0091 171.9817 -74.0655 -70.5861 52.3865 166.3393 48.3247 166.8536 -72.6968 170.4956 -70.9755 49.4741 -67.6821 50.8468 171.2964 73.9671 -104.2442 -45.3587 136.43 -168.4886 13.3001 -69.5501 171.6251 51.8909 53.8285 -64.9963 175.2695 170.2625 51.4377 -68.2965 -68.9053 52.9403 172.5767 169.0246 -69.1298 50.5067 52.3392 174.1848 -66.1787 172.6396 -68.3634 53.749 -66.7633 52.2337 174.3462 49.6719 168.6689 -69.2186 165.6436 -77.4977 47.5943 42.5588 159.4175 -75.4905 -70.9756 45.8831 170.9751 57.2149 176.9981 -62.9886 -63.3019 56.4814 176.4946 178.4798 -61.737 58.2763 -170.1054 -51.1943 70.0247 -54.2048 64.7063 -174.0746 63.0082 -178.0807 -56.8617 174.8352 55.4756 -65.6642 58.2441 -61.1155 177.7448 -58.4215 -177.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85940 0.94572 0.88967 1.26562 1.09473 1.10932 0.51857 0.31098 0.31750 1.13243 0.85920 0.96995 0.84292 1.02284 1.16299 1.23089 0.35531 0.26937 0.35744 1.17435 0.81383 0.72434 0.54372 0.87712 0.82584 0.88553 -0.01991 -0.04002 -0.06596 1.17440 0.81396 0.72688 0.48747 0.83504 0.85375 0.86972 -0.00517 -0.04384 -0.05246 1.17428 0.81405 0.71600 0.70538 0.85372 0.90410 0.90617 0.04016 0.21472 0.18583 1.17437 0.81399 0.72627 0.47136 0.85193 0.85878 0.85640 0.02515 -0.05610 -0.05630 1.17418 0.81420 0.71916 0.74139 0.93429 0.93225 0.86473 0.25802 0.23012 0.14654 1.17421 0.81420 0.72273 0.72215 0.89069 0.91584 0.91917 0.19064 0.20341 0.22546 1.17420 0.81421 0.72174 0.72424 0.92152 0.94221 0.86631 0.21691 0.27193 0.13789 1.17422 0.81421 0.72385 0.71866 0.92551 0.87244 0.92478 0.24309 0.15169 0.23086 1.17464 0.81362 0.80892 0.26334 0.71326 0.94598 0.78417 0.19657 0.14375 0.07224 1.17425 0.81420 0.72683 0.70362 0.90534 0.92200 0.88625 0.21599 0.23687 0.17235 1.17424 0.81422 0.72570 0.70228 0.91848 0.90020 0.90200 0.22413 0.20336 0.19577 1.17421 0.81420 0.72304 0.72120 0.92520 0.87859 0.92339 0.21506 0.14163 0.23121 0.51102 0.23444 0.51539 0.28944 0.51402 0.25457 0.51440 0.26540 0.51703 0.25118 0.51674 0.24542 0.51499 0.26508 0.51596 0.26291 0.51800 0.25275 0.51033 0.22068 0.51545 0.27485 0.51425 0.26361 0.51722 0.24826 0.51703 0.26545 0.51674 0.26731 0.51603 0.26920 0.51602 0.26326 0.51584 0.27122 0.51689 0.27177 0.51962 0.23268 0.51556 0.26724 0.51670 0.25738 0.51759 0.26389 0.47225 0.15475 0.1424 1.1043 -1.1428 1.5955 -88.0561 -90.1178 -90.8003 -1.8074 1.2666 6.6068 1.6020 -0.4597 -1.1422 -1.8074 1.2666 6.6068 -6.5274 -24.3164 0.3037 -0.0097 -6.8634 -0.3117 -2.4810 -10.5949 -25.2671 -5.7842 -2163.9916 -962.7261 -716.6536 -11.9590 41.6092 11.3292 60.1920 24.1562 7.1576 -534.7670 -497.7101 -269.7344 -1.5469 24.3618 1.8593 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304463 0.000000 2.469196 2.494241 0.000000 3.112618 3.444662 1.629903 0.000000 2.869555 3.655908 1.570786 2.612267 0.000000 3.667164 4.191297 2.752446 4.109330 1.573231 0.000000 3.761844 2.786770 1.551596 2.601078 2.600492 3.221831 0.000000 3.484508 3.259135 2.616814 1.555868 3.964299 5.346613 3.202835 0.000000 3.100611 4.332522 2.649948 1.555570 2.945160 4.493453 3.979866 2.514837 0.000000 4.597112 4.686207 2.606205 1.555673 3.252629 4.631003 2.916849 2.521045 2.514650 0.000000 1.410768 1.252506 1.536651 2.551636 2.556345 3.358850 2.479347 2.840505 3.243811 3.901002 0.000000 4.420573 5.490335 3.987182 5.067715 2.495512 1.558576 4.694599 6.429101 5.016541 5.540052 4.535919 0.000000 4.997376 4.981993 3.474108 4.779558 2.605144 1.555229 3.263991 6.001739 5.456556 4.867011 4.357758 2.507312 0.000000 3.367656 3.605809 3.216744 4.768130 2.606086 1.551756 3.593271 5.685584 5.220252 5.600236 3.111035 2.518474 2.540069 0.000000 2.429320 3.909640 2.166303 2.838836 1.104098 2.165191 3.516600 4.129245 2.594456 3.737495 2.693402 2.523360 3.495807 2.937820 0.000000 3.831187 4.561842 2.173750 2.695677 1.108956 2.166984 2.929400 4.211685 2.972672 2.799075 3.479686 2.770009 2.695076 3.520554 1.774309 0.000000 4.157655 2.764758 2.207391 2.752693 3.556629 4.297717 1.102543 2.803040 4.272577 3.031337 2.797011 5.766309 4.335146 4.519108 4.354066 3.853318 0.000000 3.933962 2.674019 2.201463 3.565314 2.951493 3.041548 1.101477 4.085458 4.829338 4.001560 2.650849 4.598376 2.969990 3.034113 3.868121 3.481581 1.766022 0.000000 4.610243 3.881990 2.195640 2.942972 2.775750 3.322243 1.101658 3.784003 4.266101 2.683657 3.450232 4.680361 2.960993 4.059623 3.811676 2.694606 1.791435 1.787895 0.000000 2.942596 2.916080 2.951578 2.217050 4.241634 5.554226 3.763462 1.105316 2.722941 3.498456 2.596218 6.575452 6.422236 5.654499 4.191806 4.705692 3.422081 4.457965 4.530182 0.000000 4.409354 4.342195 3.575459 2.187869 4.783293 6.248170 4.114319 1.105803 2.781250 2.675469 3.917349 7.233284 6.856148 6.712951 4.885083 4.845323 3.652000 5.072988 4.515551 1.782320 0.000000 3.986136 3.056888 2.818757 2.226759 4.335004 5.537738 2.849676 1.104150 3.503625 2.862123 3.006745 6.800518 5.983018 5.762937 4.718497 4.611980 2.115260 3.656818 3.482102 1.785060 1.784785 0.000000 3.622283 5.020023 2.988779 2.218856 2.709255 4.175403 4.289886 3.492745 1.104091 2.714380 3.830970 4.425492 5.099948 5.151113 2.294215 2.455799 4.792136 5.099641 4.361463 3.794207 3.736704 4.390173 0.000000 2.351981 4.009541 2.857572 2.215492 3.111255 4.518973 4.341650 2.850132 1.102439 3.495487 2.925967 4.969241 5.712959 4.972579 2.473155 3.466754 4.651861 5.019457 4.833539 2.615054 3.276817 3.839840 1.789580 0.000000 3.986519 5.100026 3.596294 2.181232 4.018389 5.578345 4.774183 2.651698 1.106517 2.783958 4.134288 6.065160 6.466695 6.317437 3.682551 3.915143 4.881414 5.706405 5.006228 2.893415 2.459568 3.712336 1.780894 1.790748 0.000000 5.242707 5.502481 3.565929 2.182760 4.155487 5.603338 3.985738 2.798420 2.647032 1.106197 4.715271 6.367490 5.896623 6.598031 4.449464 3.636634 3.963549 5.079315 3.763695 3.755826 2.499626 3.300932 2.866082 3.708240 2.461431 0.000000 5.131281 4.708526 2.934071 2.221092 3.820109 5.010281 2.653798 2.724805 3.492980 1.103468 4.175810 6.110175 4.988257 5.872270 4.495603 3.442309 2.498429 3.726186 2.317527 3.795504 2.904261 2.625042 3.788422 4.382273 3.733889 1.782588 0.000000 4.898385 5.190196 2.814148 2.223207 2.914070 4.151233 3.120353 3.506432 2.858203 1.105455 4.285247 4.890831 4.249676 5.353463 3.477290 2.136611 3.551946 4.098999 2.601667 4.389811 3.737246 3.848593 2.616444 3.837298 3.292850 1.782940 1.789817 0.000000 5.013319 6.145080 4.270626 5.081404 2.709234 2.213028 4.973652 6.561670 4.925008 5.294666 5.097367 1.107108 2.782906 3.498754 2.759819 2.529318 6.037450 5.068959 4.750360 6.836925 7.240505 6.996389 4.142956 5.065916 5.885850 6.023544 5.932595 4.488108 0.000000 5.268435 6.168095 4.891800 6.090261 3.483068 2.206785 5.402139 7.415516 6.113438 6.520221 5.346417 1.106327 2.718410 2.777560 3.590755 3.754241 6.489363 5.122801 5.356099 7.548535 8.259471 7.705962 5.529517 6.036726 7.168205 7.386711 7.004455 5.836408 1.789018 0.000000 3.992625 5.454899 4.172736 5.137811 2.758686 2.212247 5.158727 6.421791 4.820100 5.842116 4.448529 1.106239 3.489839 2.755285 2.328578 3.214693 6.163304 5.107058 5.316928 6.403384 7.212385 6.916988 4.269035 4.561784 5.851347 6.582173 6.527815 5.310072 1.790128 1.790452 0.000000 5.753084 5.747355 4.496663 5.857055 3.552193 2.194607 4.261870 7.061790 6.462993 5.968383 5.208582 2.687132 1.106950 2.804085 4.302455 3.685350 5.305367 3.788227 3.989210 7.424450 7.941612 7.022241 6.056298 6.641877 7.494888 6.988145 6.075628 5.313735 3.059510 2.425305 3.707607 0.000000 5.533836 5.661264 3.757399 4.761574 2.800385 2.207675 3.573325 6.104934 5.370935 4.534317 4.916931 2.791381 1.107225 3.512954 3.689705 2.428460 4.609127 3.575027 2.965827 6.663309 6.826454 6.149886 4.866577 5.807188 6.295346 5.481996 4.695882 3.729018 2.609421 3.112845 3.821942 1.787271 0.000000 5.076779 4.559358 3.326679 4.684493 2.971203 2.225202 2.650835 5.706954 5.641194 4.735327 4.166350 3.496001 1.101620 2.793526 3.989344 3.144403 3.621883 2.181397 2.368202 6.175373 6.591987 5.493254 5.470837 5.933138 6.609255 5.819890 4.624669 4.290607 3.827091 3.725086 4.380241 1.781367 1.787291 0.000000 4.389971 4.551009 4.282473 5.841995 3.557310 2.192215 4.485817 6.776974 6.273927 6.581579 4.184989 2.736016 2.765960 1.106650 3.876561 4.343068 5.418626 3.787354 4.840079 6.749357 7.806281 6.807256 6.120727 6.022606 7.377000 7.595981 6.812345 6.242909 3.769023 2.532140 3.064646 2.572496 3.796204 3.095883 0.000000 2.733638 3.492844 3.399584 4.800711 2.835213 2.204650 4.138556 5.627588 4.998353 5.863746 2.925454 2.775534 3.512757 1.105366 2.753082 3.863926 4.967871 3.719174 4.745700 5.401710 6.642980 5.847529 4.994197 4.531156 6.078449 6.770679 6.267129 5.712103 3.791036 3.150904 2.551458 3.805771 4.377000 3.829741 1.788576 0.000000 3.369555 2.886148 2.996153 4.615559 2.934552 2.220711 3.023028 5.302981 5.347672 5.458458 2.728802 3.507033 2.822642 1.105015 3.453283 3.862620 3.808026 2.252415 3.655994 5.284089 6.377607 5.190181 5.468093 5.141726 6.398627 6.497829 5.548402 5.374259 4.386938 3.791902 3.795780 3.203579 3.833956 2.626106 1.781998 1.789094 0.000000 0.996387 2.340581 3.315886 3.945877 3.806819 4.415288 4.433171 4.015970 3.945904 5.465328 1.960440 5.150412 5.736594 3.807678 3.372958 4.805389 4.701303 4.464468 5.376859 3.265494 4.928050 4.424608 4.546237 3.094216 4.718898 6.080141 5.924507 5.843785 5.844535 5.895763 4.646165 6.409078 6.373495 5.751200 4.729258 3.043435 3.705931 0.000000 0.9028634 0.5165292 0.4576918 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8422 LenP2D= 28192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.17D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.803541520855 -620.981378486907 -0.177836966053 -621.189297336417 -0.207918849509 -620.186201103824 1.003096232593 -621.161960504758 -0.975759400934 -621.283898372050 -0.121937867292 -621.284147043865 -0.000248671815 -621.284357016211 -0.000209972346 -621.284364214441 -0.000007198229 -621.284592606209 -0.000228391768 -621.284593079625 -0.000000473416 -621.284592980746 0.000000098879 -621.284593127813 -0.000000147067 -621.284593138375 -0.000000010561 -621.284593138791 -0.000000000416 -621.284593138837 -0.000000000046 -621.284593138813 0.000000000024 -621.284593139 17 6.187532272710e+02 -3.575399313053e+03 1.271015416448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60213044e-02 4.34450272e-01 -4.49625314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 1 1 0.004748612 0.003765526 -0.030060471 -0.011253617 -0.041599712 0.052813256 0.001895398 -0.006895845 0.005587689 -0.004504842 -0.000323967 -0.002903275 0.000103425 0.004723767 -0.015398636 0.002358440 0.002668941 -0.002225387 0.000998551 -0.000888389 0.010285581 -0.003115129 -0.001607318 0.002888135 -0.001369864 -0.002648894 -0.007398239 0.000603002 0.002142144 0.003043321 0.006720137 0.030269470 -0.031492566 -0.000202348 -0.001660480 0.001574064 0.001491127 -0.001414051 0.003738627 0.000035050 -0.004123667 0.001599790 0.001515292 0.001206875 0.005856337 0.002665519 -0.001905881 0.000605189 0.000244933 -0.000979860 0.001347745 -0.003198628 0.001469824 0.001672427 0.000204589 0.004613434 0.000405478 -0.000136986 -0.005588068 -0.003097238 -0.004921293 0.004861379 -0.002079642 -0.001409216 -0.000193913 0.003480454 0.004191857 0.004833281 -0.002390322 0.000026058 -0.001005851 -0.000007256 -0.007194000 0.003801584 0.001260563 -0.005651398 0.001285584 -0.003547276 -0.000383215 0.000174781 0.006397924 0.002654001 0.003954916 -0.001618448 -0.002095334 0.008353271 -0.002115113 0.007560960 -0.001025024 0.002880763 -0.003463954 -0.004698226 -0.005115913 0.007624378 -0.001961603 0.000063690 -0.001504693 0.007801977 -0.003216343 -0.001857821 -0.000422744 0.004638290 0.007800417 0.000427390 0.000771993 -0.001402456 -0.003223800 -0.004629565 0.001228296 -0.002921608 0.001092471 -0.001005250 -0.001265242 0.005291904 0.052813256 0.008936655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.297446000270 -621.297479036947 -0.000033036677 -621.297479046212 -0.000000009265 -621.297479145489 -0.000000099277 -621.297479183500 -0.000000038010 -621.297479193057 -0.000000009557 -621.297479193393 -0.000000000337 -621.297479193378 0.000000000016 -621.297479193 8 6.179866105733e+02 -3.540489300938e+03 1.254049597423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806230 -18.760121 -10.028689 -9.930040 -9.923584 -9.911508 -9.889515 -9.882631 -9.879445 -9.879182 -9.877191 -9.875487 -9.874648 -9.874378 -1.011597 -0.928867 -0.764340 -0.732017 -0.686037 -0.627356 -0.619271 -0.609829 -0.608610 -0.598751 -0.586867 -0.528002 -0.478952 -0.474835 -0.432088 -0.420776 -0.414488 -0.395415 -0.393343 -0.389491 -0.377933 -0.373969 -0.368537 -0.353304 -0.343423 -0.338629 -0.334033 -0.330248 -0.326392 -0.325908 -0.314856 -0.312465 -0.306859 -0.301693 -0.291599 -0.283646 -0.276931 -0.275737 -0.268533 -0.261465 -0.252329 -0.224213 -0.048615 0.035744 0.067570 0.090269 0.096296 0.102837 0.107894 0.109045 0.115286 0.121388 0.124383 0.127530 0.132378 0.134091 0.142378 0.150553 0.154195 0.158816 0.165376 0.166329 0.171061 0.175170 0.175830 0.184507 0.194082 0.195580 0.202406 0.208910 0.213073 0.219001 0.223322 0.240156 0.241527 0.247635 0.248231 0.269707 0.275255 0.280722 0.291580 0.295315 0.298220 0.309749 0.313952 0.323884 0.326792 0.344335 0.357529 0.361435 0.364603 0.377239 0.386647 0.393486 0.398914 0.402858 0.417276 0.423336 0.426704 0.430631 0.464808 0.483244 0.486344 0.488747 0.508090 0.514678 0.521759 0.556217 0.562948 0.581878 0.594040 0.611805 0.626662 0.643242 0.649689 0.708652 0.728452 0.764868 0.786340 0.815186 0.838655 0.863529 0.867648 0.883090 0.910875 0.944646 0.967155 0.981585 0.986848 0.991700 1.005169 1.026410 1.039973 1.054589 1.074053 1.092512 1.100335 1.109402 1.123787 1.134291 1.158575 1.159883 1.180967 1.191792 1.204404 1.211322 1.235346 1.240461 1.253708 1.275115 1.285836 1.305881 1.326340 1.358579 1.384917 1.391991 1.457320 1.518350 1.710244 1.819922 22.426181 22.520640 22.563407 22.623048 22.642127 22.651134 22.656352 22.670332 22.677462 22.688047 22.726124 22.730033 41.496936 41.588361 29.115583 29.116347 15.956021 15.959171 15.961785 15.961305 15.956795 15.956131 15.955879 15.955463 15.956375 15.956368 15.955847 15.956184 2.499551 2.856526 1.324913 1.324240 1.442620 1.290259 1.329042 1.328427 1.333030 1.426595 1.643911 1.585010 1.499247 1.354594 1.078353 1.198857 2.026653 1.046613 1.204077 1.026227 1.025459 1.005662 1.343882 1.748303 1.161895 1.050809 1.152708 1.247747 1.117062 1.216026 1.086208 1.084517 1.199306 1.188710 1.275054 1.356156 1.344592 1.552664 1.980514 1.483109 1.453949 2.380976 2.295593 1.490824 1.137082 1.088788 1.145670 1.091726 1.366235 1.209180 1.138292 1.045667 1.345650 1.074388 1.466133 1.310874 1.121268 1.192778 1.202018 1.063804 1.086751 0.915998 1.104327 1.117010 1.481449 1.255769 1.128255 1.027044 1.094848 1.365206 1.469628 1.430101 1.547039 1.491932 1.429213 1.422665 1.654004 1.462781 1.753360 1.399346 1.237865 1.408418 1.333682 1.296213 1.595549 1.514976 1.373745 1.881093 1.659568 1.780844 1.797089 1.992731 1.839108 1.078960 2.181743 1.789580 2.455890 2.697815 2.092935 2.769269 1.904320 2.014514 2.295973 2.009957 2.469474 1.987482 2.343183 1.995186 1.970224 2.155589 2.013292 2.209762 2.170490 2.236113 2.008895 2.144291 2.595099 2.235177 2.617364 2.903027 2.616047 2.919435 2.752855 2.698532 3.022402 3.092941 3.092235 2.988715 2.895732 3.061944 3.097531 2.879740 2.741992 2.717462 2.777543 2.708708 2.681768 2.715418 2.655147 2.717110 2.663601 2.670698 2.741005 2.725286 2.735176 2.706343 2.745459 2.668348 2.746860 2.897955 2.736024 2.726787 2.930837 2.900571 2.942150 3.009529 3.109554 3.205615 4.911122 5.283575 57.406698 57.410315 57.400721 57.397218 57.397644 57.397149 57.399491 57.397570 57.397041 57.386967 57.390607 57.387677 105.850887 105.837471 6.179866105733D+02 PT3088.200S 2017-11-27T23:57:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 H H -0.443811 -0.203348 0.281151 0.340246 -0.514402 0.334138 -0.814889 -0.778494 -0.791176 -0.779307 0.083505 -0.757696 -0.760367 -0.747723 0.254540 0.195167 0.231409 0.220199 0.231784 0.237837 0.219928 0.221130 0.229251 0.268992 0.209699 0.222140 0.234522 0.217527 0.215948 0.214768 0.220712 0.212943 0.211340 0.247693 0.217203 0.225923 0.218513 0.373005 0.00000 -9.91151 -9.88951 -9.88263 -9.87944 -9.87918 -9.87719 -9.87549 -9.87465 -9.87438 -1.01160 -0.92887 -0.76434 -0.73202 -0.68604 -0.62736 -0.61927 -0.60983 -0.60861 -0.59875 -0.58687 -0.52800 -0.47895 -0.47484 -0.43209 -0.42078 -0.41449 -0.39542 -0.39334 -0.38949 -0.37793 -0.37397 -0.36854 -0.35330 -0.34342 -0.33863 -0.33403 -0.33025 -0.32639 -0.32591 -0.31486 -0.31246 -0.30686 -0.30169 -0.29160 -0.28365 -0.27693 -0.27574 -0.26853 -0.26147 -0.25233 -0.22421 -0.04861 0.03574 0.06757 0.09027 0.09630 0.10284 0.10789 0.10904 0.11529 0.12139 0.12438 0.12753 0.13238 0.13409 0.14238 0.15055 0.15419 0.15882 0.16538 0.16633 0.17106 0.17517 0.17583 0.18451 0.19408 0.19558 0.20241 0.20891 0.21307 0.21900 0.22332 0.24016 0.24153 0.24763 0.24823 0.26971 0.27525 0.28072 0.29158 0.29532 0.29822 0.30975 0.31395 0.32388 0.32679 0.34433 0.35753 0.36144 0.36460 0.37724 0.38665 0.39349 0.39891 0.40286 0.41728 0.42334 0.42670 0.43063 0.46481 0.48324 0.48634 0.48875 0.50809 0.51468 0.52176 0.55622 0.56295 0.58188 0.59404 0.61181 0.62666 0.64324 0.64969 0.70865 0.72845 0.76487 0.78634 0.81519 0.83865 0.86353 0.86765 0.88309 0.91087 0.94465 0.96715 0.98158 0.98685 0.99170 1.00517 1.02641 1.03997 1.05459 1.07405 1.09251 1.10034 1.10940 1.12379 1.13429 1.15857 1.15988 1.18097 1.19179 1.20440 1.21132 1.23535 1.24046 1.25371 1.27512 1.28584 1.30588 1.32634 1.35858 1.38492 1.39199 1.45732 1.51835 1.71024 1.81992 22.42618 22.52064 22.56341 22.62305 22.64213 22.65113 22.65635 22.67033 22.67746 22.68805 22.72612 22.73003 41.49694 41.58836 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 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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 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 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85933 0.95130 0.90289 1.26527 1.06542 1.11181 0.51610 0.28689 0.34551 1.13252 0.85914 0.97352 0.86360 1.01884 1.18746 1.17319 0.37110 0.31984 0.33680 1.17442 0.81384 0.72332 0.56887 0.86089 0.81759 0.87933 0.00784 -0.04074 -0.05528 1.17448 0.81398 0.72709 0.50238 0.82232 0.84371 0.85850 0.01505 -0.02276 -0.03326 1.17432 0.81407 0.71852 0.69593 0.84562 0.90333 0.89951 0.03281 0.21622 0.17279 1.17442 0.81399 0.72428 0.49645 0.84217 0.85257 0.84973 0.04324 -0.04196 -0.04534 1.17422 0.81424 0.72090 0.74016 0.93056 0.92786 0.85811 0.25349 0.22227 0.14607 1.17425 0.81422 0.72223 0.72707 0.87875 0.90833 0.91907 0.17986 0.19077 0.23835 1.17425 0.81423 0.72201 0.72640 0.91612 0.93341 0.85921 0.20956 0.26685 0.13805 1.17426 0.81423 0.72340 0.72152 0.91664 0.86639 0.91909 0.24227 0.15197 0.22111 1.17473 0.81365 0.80920 0.29584 0.69796 0.92881 0.77442 0.20221 0.13954 0.06441 1.17429 0.81422 0.72533 0.70878 0.90054 0.91263 0.87937 0.21598 0.22814 0.16909 1.17427 0.81424 0.72447 0.70898 0.90930 0.89517 0.89534 0.21168 0.20740 0.18936 1.17425 0.81424 0.72264 0.72147 0.91599 0.87009 0.91981 0.20451 0.14018 0.23840 0.51518 0.23997 0.51480 0.29205 0.51203 0.25994 0.51266 0.26340 0.51446 0.25764 0.51296 0.25681 0.51088 0.27651 0.51209 0.26295 0.51412 0.26106 0.50938 0.23132 0.51097 0.28539 0.51037 0.27596 0.51375 0.25120 0.51297 0.27208 0.51148 0.27884 0.51133 0.27759 0.51162 0.27336 0.51118 0.28222 0.51156 0.28409 0.51570 0.24714 0.51081 0.28157 0.51151 0.27196 0.51322 0.26520 0.47288 0.15402 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 38 O 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 H H -0.436884 -0.236017 0.249927 0.298522 -0.473122 0.290441 -0.787874 -0.752906 -0.760067 -0.750883 0.099216 -0.728365 -0.730221 -0.721582 0.244844 0.193150 0.228030 0.223942 0.227902 0.230234 0.212611 0.224969 0.224816 0.259297 0.203640 0.213668 0.235047 0.214952 0.209676 0.211087 0.215026 0.206604 0.204344 0.237160 0.207615 0.216531 0.221574 0.373095 0.00000 2.40170400e-02 4.57814195e-01 -4.99872154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0610 1.1636 -1.2705 1.7240 -87.7425 -89.2770 -92.7561 -1.5259 1.5293 6.3969 2.1827 0.6482 -2.8309 -1.5259 1.5293 6.3969 -5.9072 -28.3417 -6.3505 -2.1248 -5.7357 -3.3296 -1.4130 -4.6150 -26.8360 -6.3635 -2259.5970 -958.1515 -746.1864 -8.8401 51.2553 26.9063 75.8232 33.7944 21.5229 -556.8503 -519.5191 -294.9677 4.7754 32.1794 -1.9724 0 -621.2974792 9.856E-9 1.987E-5 1.62279,0.4819327,-2.1047227,-1.1344771,1.1370015,4.755966 C01 [X(C12H24O2)] 0.024017 0.4578142 -0.4998722 @ 0.000000913 0.000014756 0.000056854 0.000037933 0.000030365 -0.000082225 0.000040641 0.000060939 0.000019425 -0.000001055 -0.000007897 0.000025432 -0.000004020 -0.000023182 0.000016688 0.000019445 0.000016883 -0.000010139 -0.000032263 0.000015425 0.000006506 0.000001990 0.000021709 -0.000035556 -0.000009988 0.000008963 0.000052156 0.000017561 -0.000047621 -0.000024580 -0.000063867 -0.000063419 0.000009646 -0.000024563 0.000001604 0.000016070 0.000014727 -0.000000945 -0.000006664 0.000001143 0.000013440 -0.000010938 -0.000019124 0.000002041 -0.000015908 0.000010466 0.000000761 -0.000001756 0.000009136 -0.000000883 -0.000008747 0.000027805 -0.000006217 0.000007402 0.000000680 0.000000977 -0.000003291 -0.000021197 0.000015703 0.000009657 -0.000013154 -0.000001972 0.000005664 0.000004810 0.000000348 -0.000008889 -0.000002712 0.000001491 0.000005956 0.000001525 -0.000020913 -0.000000227 0.000006364 -0.000000857 0.000000905 -0.000007064 0.000002046 0.000002685 0.000013646 -0.000014569 -0.000001821 -0.000002905 0.000009727 0.000006616 0.000006705 -0.000015491 -0.000003372 -0.000003047 0.000005253 -0.000008970 -0.000000053 0.000010563 0.000006497 -0.000006664 0.000003103 -0.000006302 0.000002818 -0.000011030 -0.000003959 0.000008150 -0.000006005 -0.000014478 -0.000002649 0.000000953 -0.000004557 -0.000007781 0.000004381 -0.000003949 0.000000968 -0.000011123 0.000010645 -0.000005321 -0.000009309 -0.000002478 176.12719999999996 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000219534 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8917.inp" -scrdir="/scratch/" chk=000219534-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 000219534 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 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| 0.000378 0.000076 0.026980 0.008024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.822075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.1555852532 188 432 188 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 38 38 38 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304464 0.000000 2.469196 2.494241 0.000000 3.112618 3.444662 1.629902 0.000000 2.869555 3.655909 1.570787 2.612267 0.000000 3.667164 4.191298 2.752447 4.109330 1.573231 0.000000 3.761844 2.786771 1.551596 2.601077 2.600492 3.221831 0.000000 3.484508 3.259134 2.616813 1.555867 3.964298 5.346613 3.202835 0.000000 3.100611 4.332523 2.649949 1.555570 2.945160 4.493454 3.979866 2.514837 0.000000 4.597112 4.686207 2.606205 1.555673 3.252629 4.631003 2.916848 2.521045 2.514650 0.000000 1.410768 1.252506 1.536651 2.551636 2.556345 3.358851 2.479347 2.840505 3.243811 3.901002 0.000000 4.420573 5.490335 3.987183 5.067716 2.495513 1.558576 4.694599 6.429101 5.016542 5.540052 4.535919 0.000000 4.997376 4.981994 3.474108 4.779558 2.605144 1.555229 3.263991 6.001738 5.456557 4.867010 4.357759 2.507312 0.000000 3.367657 3.605810 3.216744 4.768130 2.606086 1.551756 3.593272 5.685584 5.220253 5.600235 3.111036 2.518474 2.540069 0.000000 2.429320 3.909640 2.166303 2.838836 1.104097 2.165191 3.516600 4.129244 2.594456 3.737495 2.693403 2.523360 3.495807 2.937820 0.000000 3.831186 4.561842 2.173750 2.695677 1.108955 2.166984 2.929399 4.211685 2.972672 2.799075 3.479686 2.770009 2.695076 3.520553 1.774308 0.000000 4.157656 2.764758 2.207391 2.752692 3.556629 4.297718 1.102543 2.803039 4.272577 3.031337 2.797012 5.766309 4.335146 4.519108 4.354066 3.853318 0.000000 3.933962 2.674019 2.201463 3.565314 2.951494 3.041549 1.101478 4.085458 4.829339 4.001560 2.650850 4.598376 2.969990 3.034113 3.868121 3.481580 1.766022 0.000000 4.610243 3.881990 2.195641 2.942972 2.775751 3.322244 1.101657 3.784002 4.266101 2.683657 3.450233 4.680361 2.960994 4.059624 3.811676 2.694606 1.791435 1.787894 0.000000 2.942597 2.916080 2.951578 2.217050 4.241634 5.554227 3.763462 1.105317 2.722941 3.498457 2.596219 6.575453 6.422236 5.654499 4.191806 4.705692 3.422082 4.457966 4.530182 0.000000 4.409354 4.342195 3.575459 2.187869 4.783293 6.248171 4.114319 1.105804 2.781250 2.675470 3.917349 7.233284 6.856148 6.712952 4.885083 4.845324 3.652000 5.072989 4.515550 1.782320 0.000000 3.986137 3.056888 2.818757 2.226759 4.335004 5.537739 2.849676 1.104150 3.503625 2.862123 3.006745 6.800519 5.983018 5.762937 4.718497 4.611980 2.115259 3.656818 3.482101 1.785061 1.784785 0.000000 3.622283 5.020023 2.988778 2.218856 2.709254 4.175403 4.289885 3.492745 1.104090 2.714380 3.830970 4.425492 5.099947 5.151113 2.294214 2.455799 4.792135 5.099641 4.361463 3.794207 3.736704 4.390173 0.000000 2.351981 4.009541 2.857572 2.215493 3.111254 4.518973 4.341650 2.850132 1.102439 3.495487 2.925967 4.969242 5.712959 4.972579 2.473155 3.466754 4.651860 5.019458 4.833539 2.615054 3.276817 3.839840 1.789580 0.000000 3.986519 5.100026 3.596293 2.181232 4.018388 5.578345 4.774183 2.651698 1.106516 2.783958 4.134288 6.065160 6.466695 6.317437 3.682551 3.915143 4.881413 5.706405 5.006227 2.893415 2.459568 3.712336 1.780893 1.790747 0.000000 5.242707 5.502481 3.565929 2.182760 4.155487 5.603338 3.985738 2.798421 2.647031 1.106197 4.715271 6.367490 5.896622 6.598031 4.449464 3.636634 3.963549 5.079316 3.763694 3.755827 2.499626 3.300932 2.866082 3.708240 2.461430 0.000000 5.131281 4.708526 2.934071 2.221092 3.820109 5.010282 2.653798 2.724804 3.492979 1.103468 4.175811 6.110176 4.988257 5.872271 4.495603 3.442310 2.498429 3.726186 2.317527 3.795504 2.904261 2.625042 3.788422 4.382273 3.733889 1.782588 0.000000 4.898385 5.190196 2.814148 2.223207 2.914070 4.151233 3.120353 3.506432 2.858203 1.105454 4.285247 4.890831 4.249676 5.353462 3.477290 2.136611 3.551945 4.098999 2.601667 4.389812 3.737246 3.848593 2.616444 3.837297 3.292850 1.782940 1.789818 0.000000 5.013319 6.145081 4.270627 5.081405 2.709234 2.213028 4.973652 6.561670 4.925008 5.294666 5.097368 1.107108 2.782906 3.498754 2.759819 2.529318 6.037450 5.068960 4.750360 6.836925 7.240506 6.996390 4.142956 5.065916 5.885849 6.023544 5.932596 4.488108 0.000000 5.268435 6.168096 4.891801 6.090261 3.483068 2.206785 5.402139 7.415516 6.113439 6.520221 5.346418 1.106327 2.718410 2.777560 3.590755 3.754241 6.489363 5.122801 5.356099 7.548536 8.259472 7.705962 5.529518 6.036726 7.168205 7.386711 7.004456 5.836408 1.789018 0.000000 3.992624 5.454899 4.172736 5.137811 2.758686 2.212247 5.158727 6.421791 4.820100 5.842116 4.448529 1.106239 3.489839 2.755284 2.328578 3.214693 6.163303 5.107058 5.316928 6.403383 7.212385 6.916988 4.269035 4.561784 5.851346 6.582173 6.527815 5.310071 1.790128 1.790452 0.000000 5.753084 5.747356 4.496664 5.857055 3.552193 2.194607 4.261870 7.061789 6.462993 5.968382 5.208583 2.687132 1.106950 2.804085 4.302455 3.685349 5.305368 3.788227 3.989210 7.424451 7.941613 7.022241 6.056297 6.641877 7.494887 6.988144 6.075628 5.313735 3.059510 2.425305 3.707607 0.000000 5.533836 5.661264 3.757399 4.761574 2.800385 2.207675 3.573324 6.104934 5.370935 4.534317 4.916931 2.791381 1.107225 3.512953 3.689705 2.428459 4.609126 3.575026 2.965828 6.663309 6.826454 6.149885 4.866577 5.807188 6.295345 5.481996 4.695883 3.729018 2.609421 3.112845 3.821942 1.787271 0.000000 5.076779 4.559358 3.326679 4.684493 2.971203 2.225203 2.650835 5.706953 5.641194 4.735326 4.166351 3.496001 1.101621 2.793526 3.989344 3.144403 3.621883 2.181396 2.368202 6.175374 6.591987 5.493253 5.470836 5.933138 6.609254 5.819890 4.624669 4.290606 3.827091 3.725087 4.380241 1.781368 1.787291 0.000000 4.389971 4.551009 4.282473 5.841995 3.557310 2.192215 4.485817 6.776974 6.273928 6.581578 4.184989 2.736016 2.765961 1.106650 3.876561 4.343067 5.418626 3.787354 4.840080 6.749357 7.806281 6.807256 6.120726 6.022606 7.377000 7.595981 6.812345 6.242908 3.769023 2.532140 3.064646 2.572497 3.796204 3.095883 0.000000 2.733638 3.492845 3.399584 4.800711 2.835213 2.204650 4.138557 5.627588 4.998353 5.863746 2.925454 2.775534 3.512757 1.105366 2.753082 3.863926 4.967872 3.719174 4.745700 5.401711 6.642980 5.847529 4.994197 4.531157 6.078449 6.770679 6.267129 5.712103 3.791036 3.150904 2.551457 3.805772 4.377000 3.829741 1.788575 0.000000 3.369555 2.886148 2.996153 4.615559 2.934553 2.220711 3.023029 5.302980 5.347673 5.458457 2.728802 3.507033 2.822643 1.105016 3.453282 3.862619 3.808026 2.252415 3.655994 5.284089 6.377607 5.190180 5.468092 5.141726 6.398626 6.497828 5.548402 5.374258 4.386939 3.791902 3.795780 3.203580 3.833955 2.626106 1.781998 1.789094 0.000000 0.996388 2.340581 3.315886 3.945877 3.806819 4.415288 4.433171 4.015970 3.945904 5.465328 1.960440 5.150413 5.736594 3.807678 3.372959 4.805389 4.701303 4.464468 5.376859 3.265493 4.928050 4.424608 4.546237 3.094216 4.718898 6.080141 5.924507 5.843785 5.844536 5.895764 4.646165 6.409078 6.373495 5.751200 4.729258 3.043436 3.705931 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,14,8,9,10,7,5,11,6,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:9.3,14.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s4;s4;s1s2s3;s6;s6;s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9028633 0.5165291 0.4576918 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= 8778 NPrTT= 43144 LenC2= 8422 LenP2D= 28192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.17D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.828748242625 -620.997974577670 -0.169226335045 -621.151852086826 -0.153877509156 -619.554556773513 1.597295313313 -621.093795163540 -1.539238390028 -621.296388804969 -0.202593641429 -621.297273272615 -0.000884467646 -621.297819864525 -0.000546591911 -621.297833741958 -0.000013877433 -621.297438973240 0.000394768718 -621.297438045038 0.000000928202 -621.297439599536 -0.000001554498 -621.297439757590 -0.000000158054 -621.297439811840 -0.000000054250 -621.297439814135 -0.000000002295 -621.297439814197 -0.000000000063 -621.297439814201 -0.000000000004 -621.297439814 17 6.179867937330e+02 -3.540489478307e+03 1.254049659507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210733. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.36D+02 3.51D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 2.18D+01 8.71D-01. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 3.66D-02 3.43D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 6.90D-06 1.74D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 7.33D-10 2.48D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 4.08D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 503 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.661 1.091 132.557 0.909 -0.706 127.138 208.123 -0.568 225.175 4.357 -10.827 228.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2616.700S 2017-11-28T00:08:15.000+01:00 -18.80623 -18.76012 -10.02869 -9.93004 -9.92357 -9.91151 -9.88951 -9.88262 -9.87944 -9.87918 -9.87719 -9.87549 -9.87465 -9.87438 -1.01159 -0.92886 -0.76434 -0.73202 -0.68604 -0.62735 -0.61927 -0.60983 -0.60861 -0.59875 -0.58687 -0.52800 -0.47895 -0.47483 -0.43209 -0.42078 -0.41449 -0.39541 -0.39334 -0.38949 -0.37793 -0.37397 -0.36854 -0.35330 -0.34342 -0.33863 -0.33403 -0.33025 -0.32639 -0.32591 -0.31486 -0.31246 -0.30686 -0.30170 -0.29160 -0.28364 -0.27693 -0.27574 -0.26853 -0.26147 -0.25233 -0.22421 -0.04862 0.03574 0.06757 0.09027 0.09630 0.10284 0.10789 0.10905 0.11529 0.12139 0.12439 0.12753 0.13238 0.13409 0.14238 0.15055 0.15419 0.15882 0.16537 0.16633 0.17107 0.17517 0.17583 0.18451 0.19409 0.19558 0.20241 0.20892 0.21307 0.21901 0.22332 0.24015 0.24153 0.24763 0.24823 0.26971 0.27525 0.28072 0.29158 0.29532 0.29822 0.30975 0.31395 0.32388 0.32679 0.34433 0.35753 0.36144 0.36460 0.37724 0.38665 0.39349 0.39892 0.40286 0.41728 0.42334 0.42671 0.43063 0.46481 0.48323 0.48635 0.48875 0.50809 0.51467 0.52174 0.55622 0.56295 0.58189 0.59404 0.61182 0.62666 0.64325 0.64969 0.70867 0.72846 0.76488 0.78636 0.81519 0.83865 0.86354 0.86764 0.88308 0.91088 0.94464 0.96715 0.98158 0.98685 0.99171 1.00517 1.02641 1.03998 1.05459 1.07405 1.09251 1.10034 1.10940 1.12379 1.13430 1.15857 1.15988 1.18097 1.19179 1.20440 1.21132 1.23535 1.24047 1.25371 1.27513 1.28584 1.30588 1.32634 1.35857 1.38492 1.39199 1.45732 1.51835 1.71023 1.81993 22.42618 22.52064 22.56341 22.62305 22.64213 22.65114 22.65635 22.67033 22.67746 22.68805 22.72613 22.73003 41.49694 41.58836 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 38 O 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 H H -0.436864 -0.235975 0.249997 0.298561 -0.472911 0.290293 -0.787825 -0.752839 -0.760102 -0.750843 0.099055 -0.728395 -0.730231 -0.721569 0.244795 0.193092 0.228037 0.223947 0.227880 0.230231 0.212590 0.224948 0.224809 0.259299 0.203643 0.213636 0.235012 0.214934 0.209673 0.211098 0.215033 0.206622 0.204350 0.237175 0.207631 0.216527 0.221586 0.373101 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 O O C C C C C C C C C C C C -0.063764 -0.235975 0.249997 0.298561 -0.035024 0.290293 -0.107962 -0.085070 -0.072351 -0.087261 0.099055 -0.092591 -0.082084 -0.075825 0.00000 4.42899711e-02 -4.80677743e-01 4.76644795e-01 1.44661164e+02 1.09120457e+00 1.32557386e+02 9.09391492e-01 -7.06439245e-01 1.27138249e+02 -12.5524 -9.1033 -0.0004 -0.0004 0.0006 22.3935 61.6028 73.6996 90.0023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.5757 73.5478 89.9165 103.6883 147.6950 170.1912 197.7254 215.3692 224.5188 241.4242 251.4945 258.9880 267.8024 281.5511 288.3360 304.8279 307.4040 325.5945 331.2561 366.5110 376.4274 386.9836 403.9979 413.1380 419.9686 446.0704 499.9461 522.1459 562.6366 595.8634 652.9874 712.3737 742.3190 782.4671 828.8742 876.8054 898.2549 918.4034 926.2313 927.1462 928.1623 941.3105 948.0144 952.5519 1005.2493 1015.7829 1020.3437 1029.1058 1034.7030 1094.5201 1108.2986 1162.2375 1200.8570 1201.1955 1211.8853 1227.4278 1233.9832 1250.5392 1278.8205 1323.3165 1347.3379 1372.1398 1377.4358 1379.1816 1383.3341 1395.1786 1403.2461 1411.1757 1447.9329 1455.1745 1461.9904 1464.9584 1466.3795 1470.4357 1471.6514 1476.1228 1479.0486 1485.3052 1488.4838 1493.4889 1499.4273 1501.3681 1504.3861 1636.4769 2963.3370 2970.4781 2973.9409 2977.0187 2980.2137 2980.7276 2985.9736 3010.7966 3051.6516 3056.1009 3060.0561 3063.6385 3064.8311 3068.0462 3069.2959 3072.5933 3076.5957 3081.7648 3085.7156 3096.0243 3100.8049 3104.0679 3114.1478 3500.1437 2.7077 5.0801 4.2214 3.3740 2.5441 2.4581 1.5391 1.1823 1.8009 1.4053 1.5743 1.3391 1.3215 1.1901 1.4326 1.6332 2.2560 2.6848 2.1627 2.1005 1.9262 2.4552 2.5536 2.5427 1.8854 2.3196 2.5012 3.1150 2.3061 2.1087 2.2102 3.9937 4.1794 2.9267 2.3021 2.4868 1.9313 1.7859 1.7079 1.5605 1.6751 1.2202 1.2038 1.8834 1.6036 1.6342 1.4534 1.3901 1.7878 1.8009 1.6571 3.0800 2.2318 2.2354 2.5601 2.7768 3.1123 3.1485 2.3827 1.6514 1.2783 1.1998 1.1943 1.2001 1.1953 1.2058 1.2010 1.1929 1.0721 1.0498 1.0524 1.0502 1.0525 1.0495 1.0547 1.0505 1.0546 1.0524 1.0550 1.0548 1.0578 1.0578 1.0544 7.9063 1.0350 1.0366 1.0426 1.0365 1.0361 1.0536 1.0387 1.0361 1.0991 1.0985 1.0994 1.0993 1.0988 1.0984 1.0986 1.0979 1.0994 1.0993 1.0985 1.0976 1.0992 1.0964 1.1001 1.0637 0.0060 0.0162 0.0201 0.0214 0.0327 0.0419 0.0355 0.0323 0.0535 0.0483 0.0587 0.0529 0.0558 0.0556 0.0702 0.0894 0.1256 0.1677 0.1398 0.1662 0.1608 0.2166 0.2456 0.2557 0.1959 0.2719 0.3683 0.5004 0.4301 0.4411 0.5553 1.1941 1.3569 1.0558 0.9318 1.1264 0.9181 0.8875 0.8633 0.7903 0.8502 0.6370 0.6375 1.0069 0.9547 0.9935 0.8915 0.8674 1.1277 1.2711 1.1992 2.4512 1.8962 1.9004 2.2152 2.4649 2.7922 2.9010 2.2958 1.7039 1.3672 1.3310 1.3351 1.3450 1.3477 1.3829 1.3934 1.3996 1.3243 1.3098 1.3253 1.3279 1.3335 1.3370 1.3458 1.3487 1.3592 1.3679 1.3772 1.3862 1.4013 1.4049 1.4060 12.4751 5.3548 5.3888 5.4327 5.4125 5.4220 5.5152 5.4566 5.5339 6.0305 6.0446 6.0657 6.0793 6.0814 6.0919 6.0980 6.1067 6.1310 6.1512 6.1628 6.1989 6.2271 6.2241 6.2860 7.6782 0.0635 0.5107 0.1903 0.0562 0.1596 0.0098 0.2589 0.0239 0.0235 0.0339 0.1455 0.0641 0.2504 0.2024 0.4059 0.1235 0.7446 1.6201 1.6108 0.3099 0.9689 0.7436 2.5459 0.4872 1.0789 2.2149 4.3054 15.2350 24.3073 56.1566 58.9294 5.2592 10.1561 14.2758 2.7672 0.2303 10.5799 8.0567 0.5167 1.9257 1.3355 0.7342 0.2867 17.5642 19.0040 60.7693 19.4489 0.8897 96.3191 11.4278 23.7730 2.5205 33.1461 16.6515 13.0142 2.2893 4.0101 20.3350 5.0248 8.7815 7.1229 16.0651 9.0994 32.5560 23.3463 32.3853 21.4156 17.2071 2.6367 5.2130 0.4435 1.4476 2.0506 0.7099 1.3660 6.6863 10.1472 3.2603 8.8911 16.6436 25.9151 2.3014 22.8521 188.8557 30.6660 40.5438 29.8476 21.6198 25.3260 18.6015 45.9314 15.3597 6.9041 2.6703 29.3783 25.3631 24.7887 34.7092 87.7657 53.8167 39.1445 18.8239 51.4102 63.8864 16.9751 14.4641 18.3993 21.1940 8 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 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