Gaussian 09 GINC-KIMIK2073 CBGUSER 000180078 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.14396099999988 0 1 AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2688.inp" -scrdir="/scratch/" chk=000180078.chk nprocshared=4 mem=3GB #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 000180078 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 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 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 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 7 9 10 7 8 9 10 11 16 12 17 18 19 20 21 22 13 14 23 15 24 25 26 27 28 29 30 31 32 33 34 1.865 1.6509 1.6584 1.6577 1.4544 1.4484 1.4484 1.56 1.5402 1.548 1.5491 1.5531 1.1194 1.5349 1.1091 1.1125 1.1077 1.1081 1.1076 1.1074 1.5337 1.5285 1.1212 1.5264 1.1088 1.1081 1.0988 1.0964 1.094 1.1012 1.0949 1.0966 1.0964 1.0964 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 11 6 6 6 12 12 17 4 4 4 6 6 19 5 5 5 6 6 21 7 7 7 13 13 14 8 8 8 15 15 24 11 11 11 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 7 9 10 8 9 10 9 10 10 6 11 16 11 16 16 12 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 13 14 23 14 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.4515 114.8273 115.4645 103.9289 102.5644 102.8862 114.4699 113.0213 112.9614 111.3872 110.2171 108.4049 108.646 110.1641 107.9624 110.2653 108.6192 102.4564 115.1822 109.4226 110.1372 114.3348 109.4806 108.9247 109.2496 109.0136 105.4602 111.9809 105.5031 104.38 112.5037 112.7386 109.1842 112.0768 105.3956 104.4907 112.7648 112.4313 109.1298 109.2121 112.692 107.9154 110.1726 108.0897 108.6289 111.183 110.2368 110.412 109.5055 109.4281 105.9359 111.1519 111.131 112.321 106.7914 107.8617 107.3267 111.0498 111.4048 112.6534 107.2043 106.6542 107.585 111.9321 111.9262 111.0496 107.4089 107.133 107.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 3 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 14 14 14 23 23 23 7 7 7 13 13 13 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 7 7 7 9 9 9 10 10 10 6 11 16 6 19 20 6 21 22 3 11 16 3 11 16 3 11 16 12 17 18 12 17 18 12 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 14 23 13 14 23 13 14 23 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 175.248 48.5827 -58.3163 175.7689 -57.1751 49.4828 176.018 49.5906 -58.1064 7.1096 -119.9769 123.5061 7.6419 -115.0616 129.9042 7.0867 -115.9236 129.1002 176.6569 -59.9973 64.6949 -62.6703 60.6756 -174.6322 55.2925 178.6383 -56.6695 -60.7625 176.2961 61.4493 177.6469 54.7056 -60.1413 59.5713 -63.3701 -178.217 54.2142 172.8488 -63.1442 176.5176 -64.8477 59.1592 -64.0209 54.6138 178.6208 -64.239 54.5045 178.4026 173.6464 -67.61 56.2881 55.1506 173.8941 -62.2078 -93.2942 29.4945 149.4327 142.4914 -94.72 25.2182 18.173 140.9616 -99.1002 178.2071 56.5712 -60.1353 -58.7265 179.6376 62.9311 56.044 -65.5919 177.7015 60.2373 179.0287 -60.7178 -64.0437 54.7477 175.0012 177.4003 -63.8082 56.4453 -59.0365 -178.4607 60.5265 63.2129 -56.2112 -177.224 -178.5622 62.0136 -58.9992 -60.5875 60.0603 179.7267 61.4739 -177.8783 -58.212 177.1831 -62.1692 57.4972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44921 LenC2= 8663 LenP2D= 27895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.00D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00250 0.00284 0.00326 0.00350 0.00391 0.00429 0.01059 0.01408 0.03252 0.03524 0.03626 0.03649 0.04033 0.04184 0.04429 0.04723 0.04771 0.04849 0.05239 0.05298 0.05412 0.05445 0.05502 0.05517 0.05547 0.05591 0.05703 0.05854 0.06286 0.07817 0.08174 0.08548 0.08745 0.08907 0.09415 0.11155 0.11600 0.11786 0.12023 0.12137 0.12422 0.12665 0.13116 0.15805 0.15946 0.16000 0.16001 0.16004 0.16007 0.16018 0.16093 0.16240 0.17271 0.17533 0.18013 0.19353 0.21427 0.21749 0.21965 0.22845 0.23027 0.26493 0.27054 0.27676 0.28675 0.29038 0.29302 0.29849 0.30351 0.31422 0.31550 0.32035 0.32440 0.32707 0.32747 0.32820 0.32836 0.32865 0.32908 0.32936 0.33492 0.33633 0.33861 0.34014 0.34083 0.34093 0.34125 0.34164 0.34312 0.34376 0.35538 0.38542 0.39992 0.41325 0.45459 RFO step: Lambda=-7.70195999D-08. 1 2 3 0.00141957 0.00000127 0.00000000 0.00000083 0.00000011 0.00000011 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 3.82652 3.29958 3.30931 3.31755 2.87035 2.83139 2.83485 2.96622 2.94370 2.93970 2.95029 2.93796 2.09224 2.92638 2.09829 2.09466 2.09125 2.08417 2.08861 2.08663 2.93095 2.92498 2.09984 2.91776 2.09253 2.09288 2.08833 2.08787 2.09137 2.08548 2.08877 2.08101 2.09025 2.09048 2.08734 2.05161 2.04923 2.05912 1.76149 1.75228 1.73247 2.00277 1.95046 1.95147 1.95735 1.96098 1.86740 1.88172 1.91451 1.88032 1.91143 1.91087 1.78432 2.09735 1.85900 1.87390 2.03617 1.88095 1.90040 1.89063 1.89811 1.84870 1.96481 1.88116 1.83517 1.92342 1.94801 1.90793 1.95340 1.87813 1.82392 1.94592 1.94090 1.91681 1.89393 2.01342 1.86205 1.91208 1.88110 1.89669 1.94417 1.92318 1.92315 1.90619 1.90482 1.86031 1.92341 1.93377 1.94956 1.88550 1.88659 1.88297 1.92268 1.90684 1.98389 1.88659 1.87273 1.88839 1.93961 1.93813 1.94269 1.87894 1.88102 1.88071 2.95621 0.70444 -1.06985 2.92870 -1.10119 0.68910 2.89752 0.64525 -1.15267 0.30648 -2.02719 2.27293 0.39417 -1.73068 2.51862 0.42092 -1.72279 2.52324 2.98025 -1.06927 1.06300 -1.17994 1.05372 -3.09719 0.88025 3.11392 -1.03700 -1.06745 3.08589 1.08812 3.04797 0.91811 -1.07965 1.00498 -1.12488 -3.12264 0.78106 2.88175 -1.27801 2.94664 -1.23586 0.88757 -1.27148 0.82921 2.95263 -1.33736 0.76739 2.91308 2.81868 -1.35976 0.78593 0.77481 2.87955 -1.25794 -1.33998 0.81238 2.92065 2.70929 -1.42154 0.68673 0.58430 2.73666 -1.43826 -3.12054 1.04417 -1.00383 -0.99576 -3.11423 1.12095 1.00590 -1.11257 3.12261 1.06613 -3.13120 -1.03131 -1.14601 0.93984 3.03973 3.07632 -1.12102 0.97887 -1.07634 3.13688 1.02593 1.06639 -1.00357 -3.11452 3.11751 1.04755 -1.06340 -1.05437 1.03670 3.13206 1.07397 -3.11815 -1.02279 3.10145 -1.09067 1.00469 0.00007 -0.00005 -0.00005 -0.00010 0.00005 0.00003 0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00016 -0.00018 -0.00027 0.00006 0.00001 0.00013 -0.00022 0.00011 -0.00011 -0.00014 -0.00006 0.00000 -0.00007 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00010 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00024 -0.00007 0.00010 0.00006 0.00020 -0.00015 -0.00005 0.00006 -0.00016 0.00020 0.00004 0.00000 -0.00002 -0.00006 0.00013 -0.00017 0.00003 0.00010 -0.00002 -0.00008 -0.00003 -0.00004 -0.00010 0.00005 0.00010 0.00003 -0.00004 -0.00006 0.00001 0.00004 0.00015 -0.00012 -0.00003 -0.00014 0.00002 0.00012 0.00006 -0.00005 -0.00008 0.00011 -0.00001 -0.00007 -0.00004 0.00008 0.00000 0.00001 0.00004 -0.00004 0.00003 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-0.00055 -0.00060 0.00036 0.00027 0.00028 0.00041 0.00033 0.00033 0.00030 0.00021 0.00021 -0.00007 -0.00005 -0.00006 -0.00019 -0.00016 -0.00017 -0.00003 0.00000 -0.00001 -0.00021 -0.00023 -0.00019 -0.00014 -0.00015 -0.00011 -0.00018 -0.00020 -0.00016 0.00037 0.00032 0.00040 0.00031 0.00026 0.00034 0.00040 0.00035 0.00043 0.00130 0.00128 0.00135 0.00129 0.00127 0.00135 0.00128 0.00126 0.00133 -0.00020 -0.00024 -0.00025 -0.00020 -0.00025 -0.00026 -0.00022 -0.00027 -0.00028 0.00013 0.00020 0.00014 0.00021 0.00028 0.00022 0.00005 0.00012 0.00006 0.00040 0.00033 0.00034 0.00027 0.00020 0.00021 0.00038 0.00032 0.00033 0.00020 0.00015 0.00018 0.00021 0.00016 0.00019 0.00027 0.00022 0.00025 0.00032 -0.00025 -0.00025 -0.00045 0.00017 0.00004 0.00020 -0.00004 0.00011 0.00000 -0.00009 -0.00012 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00009 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00025 -0.00009 -0.00005 0.00007 0.00032 -0.00007 0.00003 0.00026 -0.00013 0.00028 0.00004 -0.00002 0.00001 -0.00019 0.00016 -0.00035 0.00010 0.00026 -0.00006 -0.00013 0.00000 -0.00005 -0.00009 0.00002 0.00009 0.00003 -0.00010 -0.00001 0.00001 -0.00002 0.00017 -0.00006 -0.00005 -0.00021 0.00005 0.00020 -0.00002 0.00001 -0.00021 0.00007 -0.00003 0.00001 -0.00002 0.00017 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00002 0.00006 0.00002 0.00002 0.00003 0.00002 0.00012 -0.00005 0.00003 -0.00016 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00045 0.00077 0.00043 -0.00024 -0.00036 -0.00023 0.00096 0.00087 0.00083 -0.00098 -0.00117 -0.00093 0.00012 0.00022 0.00029 -0.00119 -0.00126 -0.00121 0.00067 0.00055 0.00051 0.00075 0.00064 0.00059 0.00070 0.00058 0.00054 -0.00018 -0.00016 -0.00013 -0.00043 -0.00042 -0.00038 -0.00020 -0.00018 -0.00015 -0.00026 -0.00035 -0.00033 -0.00025 -0.00034 -0.00032 -0.00035 -0.00044 -0.00042 0.00072 0.00056 0.00070 0.00084 0.00068 0.00083 0.00097 0.00081 0.00095 0.00195 0.00185 0.00210 0.00184 0.00174 0.00198 0.00184 0.00174 0.00199 0.00063 0.00063 0.00064 0.00058 0.00058 0.00060 0.00068 0.00068 0.00069 -0.00008 -0.00005 -0.00007 -0.00003 0.00000 -0.00003 -0.00023 -0.00020 -0.00023 0.00052 0.00055 0.00066 0.00031 0.00034 0.00044 0.00038 0.00041 0.00052 0.00056 0.00057 0.00059 0.00056 0.00056 0.00058 0.00056 0.00056 0.00058 3.82684 3.29933 3.30906 3.31710 2.87052 2.83143 2.83505 2.96618 2.94381 2.93971 2.95020 2.93785 2.09224 2.92633 2.09829 2.09465 2.09127 2.08413 2.08859 2.08662 2.93098 2.92489 2.09987 2.91775 2.09254 2.09288 2.08831 2.08786 2.09136 2.08546 2.08880 2.08101 2.09025 2.09048 2.08734 2.05168 2.04898 2.05903 1.76145 1.75234 1.73279 2.00270 1.95048 1.95174 1.95722 1.96126 1.86745 1.88170 1.91452 1.88013 1.91159 1.91052 1.78442 2.09761 1.85894 1.87377 2.03617 1.88090 1.90031 1.89065 1.89820 1.84873 1.96472 1.88115 1.83518 1.92340 1.94818 1.90787 1.95336 1.87792 1.82397 1.94612 1.94088 1.91682 1.89372 2.01350 1.86201 1.91209 1.88107 1.89686 1.94418 1.92317 1.92314 1.90620 1.90483 1.86030 1.92339 1.93371 1.94954 1.88556 1.88661 1.88299 1.92271 1.90686 1.98401 1.88654 1.87276 1.88823 1.93961 1.93816 1.94269 1.87892 1.88100 1.88071 2.95666 0.70521 -1.06942 2.92846 -1.10155 0.68887 2.89848 0.64612 -1.15184 0.30550 -2.02836 2.27200 0.39429 -1.73046 2.51891 0.41974 -1.72406 2.52203 2.98092 -1.06872 1.06350 -1.17919 1.05436 -3.09660 0.88095 3.11450 -1.03646 -1.06762 3.08572 1.08799 3.04753 0.91769 -1.08004 1.00478 -1.12506 -3.12279 0.78080 2.88139 -1.27834 2.94639 -1.23620 0.88725 -1.27183 0.82876 2.95221 -1.33664 0.76794 2.91378 2.81952 -1.35908 0.78676 0.77578 2.88036 -1.25698 -1.33803 0.81423 2.92275 2.71112 -1.41980 0.68871 0.58614 2.73840 -1.43627 -3.11991 1.04480 -1.00319 -0.99518 -3.11365 1.12155 1.00657 -1.11190 3.12330 1.06606 -3.13125 -1.03138 -1.14604 0.93984 3.03970 3.07609 -1.12122 0.97865 -1.07582 3.13743 1.02659 1.06669 -1.00324 -3.11408 3.11789 1.04796 -1.06288 -1.05381 1.03726 3.13265 1.07452 -3.11759 -1.02221 3.10201 -1.09011 1.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.008086 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.817070e-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 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 7 9 10 7 8 9 10 11 16 12 17 18 19 20 21 22 13 14 23 15 24 25 26 27 28 29 30 31 32 33 34 2.0249 1.7461 1.7512 1.7556 1.5189 1.4983 1.5001 1.5697 1.5577 1.5556 1.5612 1.5547 1.1072 1.5486 1.1104 1.1084 1.1066 1.1029 1.1052 1.1042 1.551 1.5478 1.1112 1.544 1.1073 1.1075 1.1051 1.1049 1.1067 1.1036 1.1053 1.1012 1.1061 1.1062 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 11 6 6 6 12 12 17 4 4 4 6 6 19 5 5 5 6 6 21 7 7 7 13 13 14 8 8 8 15 15 24 11 11 11 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 7 9 10 8 9 10 9 10 10 6 11 16 11 16 16 12 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 13 14 23 14 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.5486 117.4122 117.9789 100.9261 100.3981 99.263 114.7502 111.753 111.8112 112.1479 112.3561 106.9944 107.8148 109.6933 107.7344 109.517 109.4848 102.2338 120.1693 106.5126 107.3668 116.6637 107.7704 108.8852 108.3251 108.7538 105.9227 112.5756 107.7827 105.1474 110.2041 111.6125 109.3164 111.9217 107.6089 104.5031 111.493 111.2055 109.8252 108.5139 115.3607 106.6874 109.554 107.7789 108.6722 111.3929 110.1901 110.1884 109.2169 109.1381 106.5877 110.2035 110.7968 111.7017 108.0312 108.0939 107.8863 110.1617 109.2541 113.6685 108.0934 107.2997 108.1969 111.1313 111.0467 111.3077 107.6551 107.7747 107.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 3 6 6 6 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 14 14 14 23 23 23 7 7 7 13 13 13 23 23 23 8 8 8 24 24 24 25 25 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 7 7 7 9 9 9 10 10 10 6 11 16 6 19 20 6 21 22 3 11 16 3 11 16 3 11 16 12 17 18 12 17 18 12 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 14 23 13 14 23 13 14 23 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 169.3785 40.3616 -61.2981 167.8022 -63.0935 39.4823 166.0159 36.9703 -66.0432 17.5598 -116.1492 130.2292 22.5844 -99.1606 144.3065 24.1172 -98.7088 144.5708 170.7558 -61.2647 60.9052 -67.6056 60.3739 -177.4561 50.4349 178.4143 -59.4157 -61.1601 176.8082 62.3448 174.6356 52.6039 -61.8595 57.5809 -64.4508 -178.9142 44.7514 165.112 -73.2248 168.83 -70.8093 50.8539 -72.8505 47.5101 169.1733 -76.6249 43.968 166.9071 161.4985 -77.9086 45.0305 44.3934 164.9863 -72.0746 -76.7752 46.5459 167.3408 155.2307 -81.4481 39.3467 33.4777 156.7989 -82.4063 -178.7939 59.8267 -57.5152 -57.0528 -178.4322 64.2259 57.6336 -63.7458 178.9123 61.085 -179.4046 -59.0898 -65.6615 53.8489 174.1637 176.2601 -64.2295 56.0853 -61.67 179.7301 58.7816 61.0995 -57.5004 -178.4488 178.62 60.02 -60.9284 -60.4109 59.3984 179.4538 61.5338 -178.6569 -58.6016 177.7001 -62.4906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.14396099999988 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22730 0.97774 1.00886 1.08369 0.91413 1.78772 1.80498 1.80498 0.21269 0.20974 0.20974 0.57499 0.78373 0.78387 0.30156 0.84816 0.84731 0.74226 1.22730 0.95334 1.02648 1.04662 0.36086 1.83653 1.82887 1.82887 0.15998 0.16579 0.16578 0.69647 0.54947 0.54962 0.26653 0.39537 0.38577 1.13234 0.85932 0.93212 0.96156 1.00946 1.18239 1.25535 0.24702 0.41147 0.45546 1.13235 0.85932 0.93556 0.94472 1.01942 1.31938 1.10448 0.25713 0.49753 0.33966 1.13235 0.85932 0.93734 0.93850 0.99681 1.15954 1.28708 0.23466 0.38522 0.47927 1.17427 0.81390 0.71444 0.53794 0.88907 0.86091 0.85809 0.18604 -0.01737 -0.06424 1.17447 0.81387 0.73908 0.58836 0.68797 0.90615 0.94244 0.00075 -0.01021 0.15938 1.17428 0.81410 0.71943 0.67637 0.84369 0.93006 0.89200 0.06724 0.21864 0.12648 1.17438 0.81402 0.74073 0.62691 0.69088 0.98663 0.91743 0.04592 0.24257 0.09816 1.17438 0.81404 0.74248 0.62544 0.69449 0.93283 0.96798 0.04850 0.13248 0.18196 1.17431 0.81411 0.72556 0.54855 0.89747 0.84979 0.87498 0.09255 0.03142 0.03317 1.17425 0.81425 0.72217 0.61401 0.87043 0.92336 0.87542 0.06140 0.19496 0.12944 1.17423 0.81424 0.72609 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AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.024907 0.000000 3.227916 1.746065 0.000000 3.229877 1.751212 2.697151 0.000000 3.243113 1.755571 2.690219 2.671800 0.000000 4.840333 2.815469 2.522699 2.540568 2.537046 0.000000 4.583279 2.752559 1.518925 2.934294 3.143297 1.569658 0.000000 6.395797 4.371090 3.912506 3.864956 3.867993 1.557739 2.594992 0.000000 4.532903 2.693789 3.110081 1.498307 2.814258 1.555624 2.596406 2.515802 0.000000 4.540674 2.699902 2.823833 3.115336 1.500140 1.561225 2.516695 2.550109 2.517333 0.000000 5.398877 3.791532 2.509902 3.533732 4.565252 2.708092 1.554704 3.264497 3.259448 3.991097 0.000000 7.265684 5.284994 4.512576 5.168983 4.579648 2.643797 3.190387 1.548575 3.954121 3.101014 3.904502 0.000000 6.089937 4.744059 3.126023 4.879380 5.547308 3.958807 2.520725 4.407192 4.744655 4.986518 1.550994 4.584362 0.000000 5.024624 3.765471 2.945105 3.162812 4.979440 3.503200 2.621890 4.281960 3.364624 4.787071 1.547832 5.239773 2.531474 0.000000 8.745593 6.741052 6.002185 6.415408 5.995410 3.988364 4.603376 2.554674 5.058597 4.505482 5.024787 1.544012 5.641867 6.312664 0.000000 5.209890 3.474811 2.060498 3.955052 3.531571 2.162761 1.107164 2.797833 3.518349 2.687352 2.161133 2.806260 2.518016 3.504675 4.251814 0.000000 6.771604 4.787729 4.688141 4.113682 4.039577 2.171465 3.534621 1.110367 2.652995 2.794224 4.256072 2.170769 5.487443 5.082714 2.754171 3.805173 0.000000 6.842897 4.852453 4.269430 4.072771 4.685143 2.184709 2.844218 1.108446 2.748092 3.508508 2.943292 2.174962 4.130221 3.849674 2.764884 3.189931 1.771122 0.000000 4.938370 3.237033 3.983827 2.117161 2.887076 2.198575 3.539141 2.845126 1.106643 2.651027 4.329784 4.260054 5.801454 4.450788 5.224438 4.330535 2.532478 3.243309 0.000000 5.272249 3.538799 3.704606 2.079640 3.900072 2.213643 2.974462 2.697542 1.102896 3.492676 3.098540 4.209037 4.649372 2.990936 5.100618 3.941818 2.870078 2.469235 1.802357 0.000000 4.928251 3.235793 2.913126 3.997082 2.115456 2.218878 2.639920 2.963498 3.485718 1.105246 4.161516 2.963179 4.841184 5.186251 4.424754 2.351466 3.398036 3.941201 3.734978 4.376186 0.000000 5.282228 3.540990 3.906579 3.688443 2.073481 2.214450 3.489532 2.693459 2.871051 1.104196 4.869191 3.222244 5.943958 5.638559 4.386186 3.635886 2.496024 3.733659 2.574278 3.813367 1.807934 0.000000 6.306290 4.556237 3.438601 4.007689 5.076825 2.798219 2.154989 2.800299 3.342911 4.246878 1.111187 3.442211 2.166288 2.175271 4.300242 2.609790 3.768589 2.173180 4.312583 2.948142 4.471449 4.944733 0.000000 7.214485 5.305003 4.197887 5.360102 4.853653 2.911950 2.867513 2.192692 4.334869 3.480991 3.402402 1.107321 3.753533 4.884242 2.176149 2.228083 3.094996 2.539213 4.867431 4.538111 3.127666 3.895819 3.032130 0.000000 7.135545 5.235192 4.614462 5.382479 4.221894 2.894827 3.547439 2.192806 4.268151 2.748281 4.582880 1.107502 5.208433 5.901083 2.175262 3.039481 2.537043 3.097551 4.418214 4.763422 2.396006 2.722009 4.321252 1.775650 0.000000 5.510166 4.458327 2.800727 4.915810 5.422768 4.328177 2.767214 5.069035 5.075967 5.117857 2.193330 5.255169 1.105096 2.821715 6.458488 2.747602 6.124907 4.954443 6.133593 5.140090 4.902295 6.164532 3.089819 4.431317 5.706696 0.000000 6.868494 5.622997 4.094117 5.564049 6.544481 4.835306 3.496306 5.142800 5.445270 5.992130 2.200713 5.360216 1.104852 2.734034 6.231546 3.584692 6.198103 4.660861 6.520729 5.153862 5.908889 6.913458 2.538946 4.529096 6.099499 1.788239 0.000000 6.721475 5.261084 3.582239 5.513296 5.757733 4.098080 2.773969 4.287959 5.166250 4.984930 2.213550 4.087696 1.106703 3.508648 5.061216 2.329787 5.398239 4.108516 6.141369 5.151357 4.645201 5.883357 2.500117 3.103469 4.679346 1.790448 1.787896 0.000000 4.295093 3.406973 2.630918 3.186919 4.877270 3.946259 2.897410 4.994021 3.809681 4.972170 2.188880 5.890516 2.781220 1.103586 7.102229 3.732954 5.793771 4.739918 4.873498 3.677066 5.307734 5.916922 3.094888 5.482079 6.409587 2.619600 3.066477 3.823779 0.000000 5.998750 4.857591 3.974494 4.174764 6.078435 4.450630 3.555530 4.992696 4.298032 5.813152 2.178504 5.875338 2.738247 1.105330 6.778826 4.307243 5.802936 4.364541 5.353567 3.725999 6.174381 6.633829 2.498681 5.445284 6.651610 3.154485 2.475997 3.737678 1.788109 0.000000 4.892287 3.584769 3.263949 2.505214 4.739845 3.310662 2.928392 4.100161 2.706278 4.623424 2.230919 5.314368 3.520748 1.101221 6.335679 3.965589 4.699254 3.663001 3.709512 2.175398 5.239906 5.334580 2.568220 5.185881 5.958532 3.843366 3.765867 4.399182 1.775774 1.787365 0.000000 9.095806 7.083154 6.256538 6.569382 6.573328 4.299626 4.767085 2.821806 5.209103 5.131542 4.840206 2.199735 5.436730 6.047836 1.106110 4.532438 3.120974 2.574795 5.484530 5.016994 5.147178 5.116292 3.942842 2.540226 3.103779 6.375850 5.847472 4.914285 6.943387 6.348769 6.086743 0.000000 9.026622 7.024004 6.540556 6.577663 6.113342 4.280238 5.202115 2.812492 5.142173 4.657832 5.730949 2.198760 6.530039 6.891864 1.106236 4.982660 2.552001 3.118868 5.075386 5.210246 4.734544 4.279360 5.001465 3.103912 2.544196 7.323155 7.137272 6.040409 7.693845 7.407280 6.750858 1.785904 0.000000 9.439653 7.475921 6.618944 7.329625 6.660356 4.829760 5.275851 3.522325 6.032399 5.163089 5.721652 2.200797 6.099260 7.111861 1.104571 4.722003 3.771151 3.785691 6.213670 6.135330 4.869925 5.058831 5.056712 2.523204 2.515511 6.878416 6.687020 5.352584 7.849986 7.552462 7.246145 1.785921 1.785816 0.000000 0.7418339 0.3413530 0.2794228 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= 196 197 197 198 198 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44921 LenC2= 8601 LenP2D= 27535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1356.00265676855 -1356.11651993298 -0.113863164424 -1356.42545555836 -0.308935625386 -1356.42516020074 0.000295357627 -1356.43202374260 -0.006863541861 -1356.43218930703 -0.000165564431 -1356.43223841696 -0.000049109926 -1356.43224130874 -0.000002891780 -1356.43187205674 0.000369251999 -1356.43187299702 -0.000000940287 -1356.43187284318 0.000000153844 -1356.43187312172 -0.000000278536 -1356.43187313036 -0.000000008645 -1356.43187313064 -0.000000000274 -1356.43187313076 -0.000000000124 -1356.43187313076 0.000000000003 -1356.43187313 16 1.352574829621e+03 -6.091766886881e+03 1.935082265880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21470471e+00 2.54423429e-01 2.33233835e-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 16 15 8 8 8 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 -0.097133351 0.000388134 -0.008630296 -0.005251524 -0.001840000 0.000160994 0.001312081 0.023379658 -0.020420055 -0.005236898 0.003785823 0.029245521 -0.001279276 -0.028290552 -0.011254375 0.006365310 -0.003968806 0.003315157 0.023013124 0.007910963 -0.006703483 0.001560994 0.001154219 0.003348045 0.017439563 0.000130406 0.016996493 0.021054789 -0.013244333 -0.007723373 0.011249225 0.000009166 0.000640015 -0.000534510 -0.000117316 -0.004254690 -0.000574227 0.005166460 -0.000845239 -0.008851248 0.001183720 0.003321161 0.005201616 -0.000110128 -0.003952687 0.002952600 0.000442544 0.009676813 -0.001034480 -0.001119848 -0.000628980 0.000004109 -0.003232235 -0.001537486 0.006454331 0.000882965 -0.002048175 0.006784132 -0.003813308 -0.002234991 0.004123620 0.001507232 0.002998441 0.006163959 0.002931483 0.000174044 -0.005927684 0.002773929 -0.004576271 0.001162560 -0.000524529 0.001005326 0.000821605 0.000077740 0.000710813 -0.004185742 -0.000735738 -0.002628870 0.001729746 0.005075685 0.003071288 0.006296414 -0.003219578 -0.004321761 -0.000282980 -0.000213093 -0.001467370 0.004580149 0.005289527 0.002299664 -0.002296231 -0.001734243 0.003558440 0.000612643 0.005430833 0.003459782 0.000710493 -0.005235756 0.003694256 0.002995087 -0.000121024 -0.004448151 0.097133351 0.012256695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.46880345975 -1356.46880965282 -0.000006193075 -1356.46880936881 0.000000284012 -1356.46880972905 -0.000000360242 -1356.46880973939 -0.000000010340 -1356.46880974075 -0.000000001357 -1356.46880974085 -0.000000000103 -1356.46880974089 -0.000000000033 -1356.46880974 8 1.351204560098e+03 -6.003268735773e+03 1.891934076364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V -88.069580 -76.511236 -18.798906 -18.798843 -18.797753 -9.979364 -9.975319 -9.975072 -9.957250 -9.929920 -9.922570 -9.920727 -9.903805 -9.891121 -9.884054 -7.670354 -6.480677 -5.697675 -5.682364 -5.682292 -4.696936 -4.696790 -4.696696 -0.990231 -0.930414 -0.928288 -0.789524 -0.734632 -0.719560 -0.687856 -0.643214 -0.632026 -0.628519 -0.618420 -0.580172 -0.551275 -0.528885 -0.489204 -0.480539 -0.462356 -0.444018 -0.438804 -0.424963 -0.420612 -0.406620 -0.392265 -0.385315 -0.383475 -0.371428 -0.362746 -0.359998 -0.350590 -0.345896 -0.334308 -0.324806 -0.321654 -0.317120 -0.312967 -0.306994 -0.304043 -0.297373 -0.290638 -0.255508 -0.253175 -0.240455 -0.218491 -0.217962 -0.083471 -0.022177 -0.021359 0.030046 0.041484 0.054735 0.060663 0.069773 0.072478 0.081432 0.085355 0.091939 0.100758 0.108198 0.113750 0.128983 0.129671 0.133022 0.137689 0.150535 0.158406 0.160971 0.163065 0.171155 0.174709 0.178632 0.184235 0.195612 0.202593 0.204279 0.208624 0.210925 0.219917 0.229966 0.243241 0.251680 0.258651 0.267239 0.278265 0.287606 0.296834 0.307900 0.313216 0.331424 0.333825 0.340330 0.349732 0.359738 0.375581 0.382719 0.388803 0.397585 0.401181 0.417477 0.423248 0.437421 0.439104 0.451949 0.470655 0.475445 0.484480 0.500676 0.515312 0.532283 0.553617 0.574349 0.580921 0.592098 0.601711 0.634454 0.639535 0.689961 0.714967 0.727378 0.733951 0.819175 0.826158 0.849206 0.862934 0.870185 0.891506 0.917357 0.919966 0.933398 0.962247 0.969178 0.982777 0.995549 1.006890 1.018375 1.030770 1.050182 1.068345 1.074204 1.078426 1.108831 1.113906 1.129173 1.136243 1.149560 1.152544 1.175745 1.180615 1.203348 1.238880 1.260689 1.273322 1.296737 1.359582 1.398112 1.456324 1.600534 1.625001 1.929980 4.619233 4.624600 4.638771 5.119592 5.119891 5.237049 6.208476 7.298882 22.447748 22.521767 22.549516 22.566341 22.592841 22.629106 22.631204 22.655835 22.665644 22.687260 41.453964 41.471619 41.625635 166.550575 191.479857 121.096183 106.133030 29.117063 29.117177 29.117085 15.959180 15.958053 15.958176 15.957478 15.957121 15.959060 15.958442 15.957443 15.956662 15.956633 18.392612 15.609143 17.446644 17.470359 17.470452 14.669938 14.678135 14.678360 2.320751 2.689918 2.677937 1.487394 1.427723 1.502981 2.149580 1.604294 1.619622 1.615312 1.372594 1.916156 1.379936 1.535817 1.360725 1.545884 1.588561 1.564989 1.055086 1.425506 1.244180 1.143645 1.216776 1.254320 1.210109 1.375342 1.837641 1.231218 1.921850 1.178441 1.131358 1.554008 1.567828 1.329608 1.618787 1.422638 1.689057 1.346380 1.558845 2.152986 2.155112 2.362843 1.839457 1.844658 3.194015 2.566458 2.558622 2.005776 1.536254 1.945665 1.818213 2.031326 1.428286 1.652884 1.247506 1.259060 1.315447 1.311960 1.229713 1.129326 1.173152 1.236420 1.529474 1.210118 1.137614 1.176848 1.390747 1.090371 1.368056 1.378462 1.205659 1.259438 1.308364 1.316481 1.570209 1.462785 1.565290 1.506088 1.605112 1.551116 1.353678 1.396252 1.581411 1.454027 1.729890 1.578290 1.682437 1.719629 1.719130 2.024279 1.514324 2.061052 2.155490 1.965870 2.486253 2.027068 2.018063 2.308374 2.340424 2.168745 2.244469 2.127933 2.328913 1.997180 2.213506 2.338438 2.146908 1.944874 2.056077 2.356968 2.461009 2.538989 1.848406 2.528098 2.242401 2.674171 2.603287 2.571216 2.249052 2.534756 2.887483 3.053956 2.900921 2.858724 2.983415 2.899781 2.971955 2.949415 2.948868 3.062309 3.021737 3.023223 2.897680 2.880942 2.771385 2.827771 2.700803 2.761538 2.742338 2.900178 2.869362 2.710076 2.704695 2.752992 2.810102 2.798206 2.803132 2.804866 2.660466 2.880788 2.804387 2.788352 3.175891 3.000284 2.931314 4.865592 4.963539 5.612164 11.607715 12.053603 11.483135 13.818149 13.815140 13.611915 25.281166 29.463223 57.412877 57.414165 57.403187 57.398460 57.402915 57.392386 57.392289 57.386923 57.377048 57.392810 105.848041 105.846591 105.836800 431.394386 494.984821 1.351204560098D+03 PT3396.200S Fri Oct 6 16:40:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O 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 -0.122282 0.814095 -0.446481 -0.409558 -0.410099 0.046944 -0.002259 -0.462273 -0.337621 -0.314577 -0.041915 -0.379697 -0.746017 -0.730791 -0.709217 0.234040 0.211994 0.200605 0.235339 0.231522 0.235179 0.230772 0.190041 0.210010 0.215314 0.239267 0.225315 0.209878 0.254586 0.215327 0.249303 0.217123 0.217078 0.229056 0.00000 -9.97936 -9.97532 -9.97507 -9.95725 -9.92992 -9.92257 -9.92073 -9.90381 -9.89112 -9.88405 -7.67035 -6.48068 -5.69767 -5.68236 -5.68229 -4.69694 -4.69679 -4.69670 -0.99023 -0.93041 -0.92829 -0.78952 -0.73463 -0.71956 -0.68786 -0.64321 -0.63203 -0.62852 -0.61842 -0.58017 -0.55128 -0.52888 -0.48920 -0.48054 -0.46236 -0.44402 -0.43880 -0.42496 -0.42061 -0.40662 -0.39226 -0.38532 -0.38347 -0.37143 -0.36275 -0.36000 -0.35059 -0.34590 -0.33431 -0.32481 -0.32165 -0.31712 -0.31297 -0.30699 -0.30404 -0.29737 -0.29064 -0.25551 -0.25318 -0.24045 -0.21849 -0.21796 -0.08347 -0.02218 -0.02136 0.03005 0.04148 0.05473 0.06066 0.06977 0.07248 0.08143 0.08535 0.09194 0.10076 0.10820 0.11375 0.12898 0.12967 0.13302 0.13769 0.15053 0.15841 0.16097 0.16306 0.17116 0.17471 0.17863 0.18424 0.19561 0.20259 0.20428 0.20862 0.21092 0.21992 0.22997 0.24324 0.25168 0.25865 0.26724 0.27827 0.28761 0.29683 0.30790 0.31322 0.33142 0.33382 0.34033 0.34973 0.35974 0.37558 0.38272 0.38880 0.39758 0.40118 0.41748 0.42325 0.43742 0.43910 0.45195 0.47066 0.47545 0.48448 0.50068 0.51531 0.53228 0.55362 0.57435 0.58092 0.59210 0.60171 0.63445 0.63953 0.68996 0.71497 0.72738 0.73395 0.81917 0.82616 0.84921 0.86293 0.87018 0.89151 0.91736 0.91997 0.93340 0.96225 0.96918 0.98278 0.99555 1.00689 1.01837 1.03077 1.05018 1.06834 1.07420 1.07843 1.10883 1.11391 1.12917 1.13624 1.14956 1.15254 1.17575 1.18062 1.20335 1.23888 1.26069 1.27332 1.29674 1.35958 1.39811 1.45632 1.60053 1.62500 1.92998 4.61923 4.62460 4.63877 5.11959 5.11989 5.23705 6.20848 7.29888 22.44775 22.52177 22.54952 22.56634 22.59284 22.62911 22.63120 22.65583 22.66564 22.68726 41.45396 41.47162 41.62564 166.55058 191.47986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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0.16750 -0.59103 -1.62385 -1.47123 -0.21411 0.44435 -0.29431 0.53665 0.06184 1.17828 0.72354 -0.33078 0.09535 0.45642 -0.11737 -0.18645 0.05068 0.01674 0.04163 0.09723 0.05226 0.00743 0.08027 0.00324 -0.03428 -0.01106 0.00061 0.00067 -0.01445 -0.05790 -0.03503 -0.04437 -0.04410 0.03769 0.01782 0.01859 -0.10552 0.00674 -0.03790 0.00249 -0.02916 -0.00669 0.00411 0.00537 -0.01051 -0.00711 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74116 1.22719 0.97921 1.00831 1.10054 0.90379 1.78214 1.80534 1.80525 0.21409 0.21045 0.21046 0.48675 0.77730 0.77637 0.32705 0.90151 0.89824 0.74237 1.22714 0.95582 1.02483 1.05370 0.44866 1.83276 1.82668 1.82678 0.16187 0.16663 0.16660 0.62741 0.51052 0.51161 0.32356 0.36386 0.35758 1.13252 0.85919 0.94647 0.96534 0.98421 1.17895 1.20691 0.28657 0.44812 0.46209 1.13253 0.85920 0.94937 0.95261 0.99739 1.29584 1.07824 0.29034 0.49604 0.37855 1.13253 0.85919 0.95051 0.95148 0.96911 1.10084 1.29884 0.26926 0.40075 0.49649 1.17433 0.81388 0.71576 0.54442 0.87600 0.85433 0.85385 0.17406 -0.01369 -0.06412 1.17456 0.81383 0.74169 0.61271 0.67159 0.90065 0.93252 0.00649 -0.01542 0.13389 1.17430 0.81412 0.71937 0.67667 0.83908 0.92814 0.88757 0.06023 0.21964 0.13877 1.17444 0.81403 0.74053 0.64452 0.68564 0.97033 0.91429 0.04966 0.21964 0.10411 1.17445 0.81404 0.74272 0.64688 0.68200 0.92899 0.95564 0.05502 0.14503 0.17793 1.17435 0.81411 0.72502 0.56858 0.89886 0.84014 0.86963 0.12202 0.04269 0.02870 1.17428 0.81427 0.72232 0.62014 0.85994 0.92285 0.87446 0.05790 0.19761 0.13625 1.17426 0.81428 0.72499 0.70511 0.92627 0.89212 0.88366 0.23534 0.19107 0.17067 1.17424 0.81432 0.72321 0.70882 0.90131 0.91433 0.89541 0.17778 0.19770 0.19783 1.17425 0.81435 0.72396 0.69466 0.86409 0.92017 0.91874 0.13338 0.22294 0.22318 0.51773 0.26674 0.51160 0.28321 0.51261 0.28248 0.51315 0.25100 0.51405 0.26239 0.51465 0.25023 0.51332 0.25202 0.51619 0.28678 0.51515 0.27747 0.51552 0.26819 0.50781 0.24701 0.51090 0.26974 0.51215 0.28647 0.50722 0.25150 0.51114 0.28182 0.51399 0.23955 0.51037 0.27656 0.51025 0.27685 0.51039 0.26315 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 S P O O O 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 -0.155127 0.871620 -0.470368 -0.430106 -0.428981 0.071185 0.027488 -0.457882 -0.317189 -0.322702 -0.084098 -0.380022 -0.717767 -0.704946 -0.689723 0.215523 0.205185 0.204912 0.235843 0.223565 0.235118 0.234660 0.197023 0.207375 0.216288 0.245179 0.219357 0.201382 0.241273 0.207037 0.246458 0.213075 0.212902 0.226462 0.00000 3.11309791e+00 2.23943126e-01 1.85382785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9127 0.5692 0.4712 7.9471 -121.8578 -106.9524 -108.7299 -6.0806 0.3755 -0.2841 -9.3445 5.5610 3.7835 -6.0806 0.3755 -0.2841 179.6172 31.6999 -23.4783 56.9147 16.7116 -12.0285 54.7490 3.9769 -0.4054 0.8497 -3830.1793 -1513.8965 -613.6362 -101.1579 82.0069 -97.5140 -1.8934 97.5814 4.1639 -895.8893 -740.0434 -354.6257 2.6542 27.3941 -24.2618 0 -1356.4688097 9.804E-9 3.176E-5 -6.9473773,4.1344524,2.8129249,-4.520774,0.2791797,-0.2112574 C01 [X(C10H19O3P1S1)] 3.1130979 0.2239431 0.1853828 @ -0.000070789 -0.000012594 0.000010166 0.000155535 -0.000072020 -0.000005489 -0.000085725 -0.000018161 0.000052648 -0.000034144 0.000007901 -0.000072134 -0.000092799 0.000113234 0.000001956 0.000005434 -0.000017183 -0.000015428 0.000069664 0.000022672 -0.000005985 0.000014704 0.000013540 -0.000010319 0.000023728 -0.000034181 0.000046553 0.000061499 -0.000014828 -0.000023841 -0.000022017 0.000015672 0.000022564 -0.000000828 0.000013129 -0.000016874 -0.000020657 0.000014096 0.000004666 -0.000005672 -0.000022572 0.000015081 0.000006727 0.000003221 -0.000028455 -0.000002356 0.000010240 0.000012942 0.000003054 -0.000008922 -0.000018700 0.000001116 -0.000007393 -0.000007246 0.000013552 -0.000020407 -0.000017604 0.000001548 -0.000028707 -0.000006988 -0.000006987 0.000004929 -0.000009443 0.000004477 0.000008180 -0.000016172 0.000005926 -0.000007953 0.000004770 -0.000003237 0.000013151 -0.000006173 -0.000006756 0.000009506 -0.000015880 -0.000013156 0.000006718 0.000025287 -0.000005481 0.000004615 0.000037723 -0.000002490 0.000005991 0.000017875 -0.000003278 -0.000011912 0.000028619 0.000003562 -0.000003909 0.000033967 0.000000704 -0.000018824 0.000013486 0.000001683 0.000011703 -0.000004471 0.000004521 -0.000000138 -0.000022896 -0.000001059 0.000021205 -0.000024205 231.14396099999988 AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000180078 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.14396099999988 0 1 AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25388.inp" -scrdir="/scratch/" chk=000180078-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180078 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 0 1 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 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| 0.000324 0.000080 0.100673 0.029371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.6612901612 204 460 204 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.14396099999988 AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.024907 0.000000 3.227917 1.746065 0.000000 3.229877 1.751212 2.697151 0.000000 3.243113 1.755570 2.690219 2.671800 0.000000 4.840333 2.815469 2.522699 2.540568 2.537046 0.000000 4.583279 2.752559 1.518925 2.934294 3.143297 1.569657 0.000000 6.395797 4.371090 3.912506 3.864956 3.867993 1.557739 2.594992 0.000000 4.532903 2.693789 3.110081 1.498307 2.814258 1.555623 2.596406 2.515802 0.000000 4.540674 2.699902 2.823833 3.115335 1.500140 1.561225 2.516695 2.550110 2.517333 0.000000 5.398878 3.791533 2.509902 3.533732 4.565252 2.708091 1.554704 3.264497 3.259448 3.991098 0.000000 7.265684 5.284994 4.512575 5.168983 4.579648 2.643798 3.190387 1.548575 3.954121 3.101015 3.904502 0.000000 6.089937 4.744059 3.126023 4.879381 5.547308 3.958806 2.520725 4.407191 4.744655 4.986518 1.550994 4.584361 0.000000 5.024624 3.765471 2.945105 3.162812 4.979440 3.503199 2.621890 4.281960 3.364624 4.787071 1.547832 5.239773 2.531475 0.000000 8.745593 6.741052 6.002186 6.415408 5.995411 3.988365 4.603376 2.554675 5.058597 4.505483 5.024787 1.544013 5.641867 6.312664 0.000000 5.209890 3.474810 2.060497 3.955052 3.531571 2.162761 1.107164 2.797833 3.518349 2.687353 2.161134 2.806260 2.518016 3.504676 4.251815 0.000000 6.771603 4.787728 4.688140 4.113682 4.039576 2.171465 3.534621 1.110367 2.652995 2.794224 4.256071 2.170769 5.487442 5.082714 2.754171 3.805172 0.000000 6.842897 4.852453 4.269430 4.072771 4.685143 2.184709 2.844218 1.108446 2.748092 3.508508 2.943292 2.174962 4.130221 3.849674 2.764885 3.189931 1.771121 0.000000 4.938370 3.237033 3.983827 2.117161 2.887075 2.198576 3.539142 2.845126 1.106644 2.651026 4.329784 4.260055 5.801454 4.450788 5.224439 4.330535 2.532479 3.243309 0.000000 5.272249 3.538800 3.704606 2.079640 3.900072 2.213643 2.974463 2.697541 1.102896 3.492676 3.098540 4.209037 4.649372 2.990937 5.100618 3.941819 2.870077 2.469234 1.802358 0.000000 4.928251 3.235792 2.913125 3.997081 2.115456 2.218878 2.639919 2.963498 3.485718 1.105246 4.161516 2.963179 4.841183 5.186250 4.424755 2.351466 3.398035 3.941200 3.734978 4.376185 0.000000 5.282229 3.540989 3.906580 3.688442 2.073481 2.214450 3.489533 2.693459 2.871051 1.104196 4.869191 3.222245 5.943958 5.638559 4.386187 3.635887 2.496023 3.733659 2.574278 3.813367 1.807934 0.000000 6.306289 4.556236 3.438601 4.007688 5.076825 2.798218 2.154989 2.800298 3.342910 4.246878 1.111186 3.442210 2.166289 2.175271 4.300242 2.609790 3.768588 2.173180 4.312582 2.948141 4.471449 4.944732 0.000000 7.214485 5.305002 4.197886 5.360101 4.853653 2.911950 2.867512 2.192692 4.334869 3.480991 3.402402 1.107321 3.753533 4.884242 2.176149 2.228082 3.094995 2.539213 4.867431 4.538111 3.127665 3.895818 3.032130 0.000000 7.135546 5.235191 4.614462 5.382479 4.221895 2.894827 3.547440 2.192807 4.268151 2.748281 4.582881 1.107503 5.208433 5.901084 2.175263 3.039481 2.537043 3.097552 4.418215 4.763422 2.396006 2.722010 4.321252 1.775650 0.000000 5.510166 4.458327 2.800727 4.915811 5.422768 4.328177 2.767214 5.069035 5.075966 5.117858 2.193330 5.255169 1.105096 2.821715 6.458489 2.747602 6.124907 4.954444 6.133594 5.140090 4.902295 6.164533 3.089819 4.431316 5.706696 0.000000 6.868494 5.622996 4.094116 5.564048 6.544480 4.835305 3.496305 5.142800 5.445269 5.992129 2.200712 5.360215 1.104852 2.734034 6.231546 3.584692 6.198102 4.660861 6.520729 5.153862 5.908888 6.913457 2.538946 4.529096 6.099499 1.788238 0.000000 6.721476 5.261084 3.582239 5.513296 5.757733 4.098080 2.773968 4.287959 5.166249 4.984931 2.213550 4.087696 1.106703 3.508648 5.061216 2.329787 5.398238 4.108516 6.141370 5.151358 4.645202 5.883358 2.500117 3.103470 4.679347 1.790448 1.787895 0.000000 4.295094 3.406974 2.630918 3.186920 4.877270 3.946258 2.897410 4.994021 3.809681 4.972170 2.188880 5.890516 2.781220 1.103585 7.102229 3.732954 5.793771 4.739918 4.873498 3.677067 5.307733 5.916923 3.094888 5.482079 6.409587 2.619600 3.066477 3.823779 0.000000 5.998750 4.857591 3.974494 4.174764 6.078434 4.450629 3.555530 4.992696 4.298032 5.813152 2.178504 5.875338 2.738248 1.105331 6.778826 4.307244 5.802936 4.364541 5.353568 3.725999 6.174381 6.633829 2.498681 5.445284 6.651610 3.154485 2.475997 3.737678 1.788108 0.000000 4.892288 3.584770 3.263949 2.505215 4.739845 3.310662 2.928393 4.100160 2.706278 4.623424 2.230919 5.314368 3.520749 1.101221 6.335680 3.965590 4.699254 3.663001 3.709512 2.175399 5.239906 5.334580 2.568219 5.185881 5.958533 3.843367 3.765866 4.399182 1.775774 1.787365 0.000000 9.095806 7.083154 6.256538 6.569382 6.573328 4.299626 4.767085 2.821806 5.209102 5.131543 4.840206 2.199735 5.436730 6.047836 1.106110 4.532439 3.120974 2.574795 5.484530 5.016993 5.147178 5.116292 3.942843 2.540227 3.103779 6.375850 5.847472 4.914286 6.943387 6.348769 6.086743 0.000000 9.026622 7.024004 6.540556 6.577663 6.113342 4.280239 5.202115 2.812492 5.142173 4.657832 5.730949 2.198760 6.530038 6.891864 1.106236 4.982660 2.552001 3.118868 5.075386 5.210246 4.734545 4.279360 5.001465 3.103912 2.544196 7.323156 7.137272 6.040409 7.693845 7.407280 6.750859 1.785904 0.000000 9.439653 7.475921 6.618943 7.329624 6.660356 4.829760 5.275851 3.522325 6.032399 5.163089 5.721652 2.200796 6.099260 7.111861 1.104571 4.722003 3.771151 3.785691 6.213671 6.135329 4.869925 5.058830 5.056712 2.523204 2.515511 6.878415 6.687020 5.352584 7.849985 7.552462 7.246144 1.785922 1.785817 0.000000 C10H19O3PS 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 0 231.14396099999988 AuxInfo=1/0/N:15,13,14,12,8,9,10,11,7,6,4,5,3,2,1/E:(2,3)(6,7)(11,12)/CRV:14.4,15.1/rA:34S1P4OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s7;s8;s11;s11;s12;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7418339 0.3413530 0.2794228 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= 9316 NPrTT= 44921 LenC2= 8601 LenP2D= 27535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1356.03303000152 -1356.10247859244 -0.069448590918 -1356.45147512424 -0.348996531797 -1356.45702813007 -0.005553005831 -1356.46766434552 -0.010636215457 -1356.46871322712 -0.001048881598 -1356.46881177468 -0.000098547562 -1356.46882330891 -0.000011534225 -1356.46871391683 0.000109392076 -1356.46871417012 -0.000000253288 -1356.46871405063 0.000000119490 -1356.46871452041 -0.000000469779 -1356.46871453346 -0.000000013045 -1356.46871453391 -0.000000000453 -1356.46871453406 -0.000000000154 -1356.46871453407 -0.000000000008 -1356.46871453 16 1.351204988744e+03 -6.003269112422e+03 1.891934118983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941961. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 2.93D+02 7.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 1.25D+02 2.60D+00. 102 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 1.12D+00 1.02D-01. 102 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 7.68D-04 5.60D-03. 55 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.41D-07 2.71D-05. 5 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 9.06D-12 3.15D-07. 1 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 1.99D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.12D-15 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.641 -2.322 135.630 5.575 -0.279 118.320 357.704 -7.035 224.732 19.600 -1.589 218.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2220.400S Fri Oct 6 16:54:35 2017 -88.06959 -76.51124 -18.79890 -18.79883 -18.79775 -9.97936 -9.97531 -9.97507 -9.95724 -9.92991 -9.92257 -9.92072 -9.90380 -9.89112 -9.88405 -7.67036 -6.48068 -5.69768 -5.68237 -5.68230 -4.69694 -4.69680 -4.69670 -0.99023 -0.93041 -0.92829 -0.78952 -0.73463 -0.71956 -0.68786 -0.64322 -0.63202 -0.62851 -0.61842 -0.58017 -0.55127 -0.52889 -0.48920 -0.48053 -0.46236 -0.44401 -0.43880 -0.42496 -0.42061 -0.40661 -0.39226 -0.38531 -0.38347 -0.37143 -0.36274 -0.35999 -0.35059 -0.34590 -0.33431 -0.32481 -0.32165 -0.31712 -0.31297 -0.30699 -0.30404 -0.29737 -0.29064 -0.25551 -0.25317 -0.24045 -0.21850 -0.21796 -0.08347 -0.02218 -0.02136 0.03005 0.04149 0.05475 0.06066 0.06978 0.07249 0.08144 0.08536 0.09195 0.10077 0.10820 0.11376 0.12898 0.12968 0.13302 0.13769 0.15053 0.15841 0.16097 0.16307 0.17116 0.17471 0.17863 0.18424 0.19562 0.20260 0.20428 0.20863 0.21093 0.21992 0.22998 0.24324 0.25168 0.25866 0.26725 0.27827 0.28761 0.29684 0.30791 0.31323 0.33143 0.33383 0.34034 0.34974 0.35975 0.37559 0.38272 0.38881 0.39759 0.40119 0.41748 0.42326 0.43741 0.43910 0.45196 0.47068 0.47545 0.48452 0.50067 0.51532 0.53233 0.55364 0.57436 0.58093 0.59214 0.60171 0.63444 0.63954 0.68995 0.71498 0.72741 0.73398 0.81919 0.82616 0.84921 0.86295 0.87019 0.89151 0.91738 0.91997 0.93343 0.96226 0.96918 0.98278 0.99556 1.00689 1.01838 1.03077 1.05019 1.06834 1.07421 1.07844 1.10883 1.11392 1.12917 1.13624 1.14956 1.15254 1.17574 1.18061 1.20335 1.23888 1.26069 1.27332 1.29673 1.35959 1.39812 1.45633 1.60053 1.62500 1.93000 4.61923 4.62459 4.63875 5.11958 5.11991 5.23704 6.20848 7.29888 22.44776 22.52178 22.54952 22.56635 22.59285 22.62912 22.63121 22.65584 22.66565 22.68727 41.45397 41.47162 41.62564 166.55057 191.47985 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 S P O O O 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 -0.155024 0.871481 -0.470417 -0.430154 -0.428974 0.070910 0.027811 -0.457908 -0.317036 -0.322651 -0.083925 -0.379881 -0.717922 -0.704937 -0.689742 0.215482 0.205186 0.204901 0.235847 0.223543 0.235106 0.234650 0.196984 0.207334 0.216238 0.245201 0.219373 0.201411 0.241236 0.207003 0.246431 0.213071 0.212904 0.226467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O O C C C C C C C C C C -0.155024 0.871481 -0.470417 -0.430154 -0.428974 0.070910 0.243294 -0.047821 0.142354 0.147105 0.113059 0.043691 -0.051937 -0.010267 -0.037300 0.00000 3.10494497e+00 7.83056402e-02 3.56431504e-01 2.05640549e+02 -2.32204715e+00 1.35629998e+02 5.57511350e+00 -2.78769070e-01 1.18320265e+02 -30.0494 -11.1882 -0.0010 0.0019 0.0023 6.5433 22.6330 56.0503 69.9511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2545 55.8588 69.9383 85.0200 94.2472 128.1061 161.2013 175.4953 185.3343 197.4265 228.9309 244.9731 250.6107 261.1138 268.0305 304.5452 310.6491 323.9665 353.9871 381.3589 393.9940 412.2713 454.5980 506.3289 539.1600 596.8425 635.0441 644.1482 670.2988 736.4239 742.8928 794.1232 835.0390 858.4379 863.7620 882.6677 907.5298 911.8990 923.1589 931.2007 953.9748 959.8549 1015.4650 1042.1750 1049.3892 1070.0190 1093.7947 1114.0243 1130.4878 1148.4022 1155.2066 1186.9404 1200.7388 1223.3355 1262.3322 1273.5235 1286.3976 1298.1342 1314.1960 1319.0064 1327.4417 1343.0408 1356.1856 1362.6090 1384.1611 1395.9542 1404.8355 1456.0473 1461.7900 1463.6203 1469.9907 1473.4544 1478.3248 1480.0621 1483.6102 1487.7863 1492.1922 2962.2111 2963.8370 2976.6738 2977.8605 2982.0079 2995.8946 2999.7081 3001.5783 3005.6360 3010.6021 3038.9437 3070.0878 3074.2955 3075.1287 3077.7952 3081.7476 3083.1638 3088.8574 3108.2112 2.3323 2.5740 1.9413 5.4751 5.4379 6.0388 3.0269 1.3149 2.5222 3.2751 1.4218 1.3108 1.8558 3.5395 3.3061 2.2538 6.6275 6.8729 4.4822 3.0808 6.5005 3.4613 3.4932 2.9314 8.1101 4.0264 5.2835 7.6678 6.9735 1.6589 2.4723 3.5476 3.1311 1.6583 3.3486 3.2488 3.9114 1.3228 1.6453 1.7540 4.1105 1.5906 1.9669 1.8093 2.6009 2.1981 1.6817 2.3050 3.0255 1.4606 1.4905 1.8810 1.6728 1.4255 1.2820 1.3270 1.2552 1.3922 1.1826 1.2721 1.4687 1.3491 1.3711 1.4180 1.2014 1.2086 1.1995 1.0797 1.0679 1.0560 1.0692 1.0562 1.0580 1.0464 1.0466 1.0808 1.0598 1.0663 1.0745 1.0377 1.0361 1.0603 1.0409 1.0660 1.0646 1.0704 1.0967 1.1019 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