Gaussian 09 GINC-KIMIK2132 CBGUSER 000022923 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25950.inp" -scrdir="/scratch/" chk=000022923.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022923 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 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 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 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 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 4 11 4 12 13 31 6 7 8 9 10 14 8 15 16 9 17 18 19 20 21 22 23 24 25 13 26 27 13 28 29 30 1.4351 1.4263 1.4351 1.426 1.4282 0.9727 1.5422 1.5404 1.5333 1.5331 1.5273 1.0983 1.5288 1.0979 1.0948 1.5285 1.0979 1.098 1.0972 1.0967 1.0967 1.0973 1.0953 1.0952 1.0951 1.5215 1.0947 1.095 1.5216 1.0949 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 1 1 1 2 2 6 8 8 8 9 9 10 4 4 4 8 8 15 4 4 4 9 9 17 5 5 5 6 6 19 5 5 5 7 7 21 5 5 5 23 23 24 1 1 1 13 13 26 2 2 2 13 13 28 3 3 3 11 11 12 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 31 2 6 7 6 7 7 9 10 14 10 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 11 12 30 12 30 30 113.7265 113.9302 107.6948 112.3928 111.4733 105.4457 112.3027 106.0721 108.7027 110.9073 110.729 108.262 110.716 108.2633 107.846 112.3993 109.3837 111.3435 109.7499 108.1405 105.5916 112.8352 109.5939 109.8348 108.71 109.6104 106.0226 111.5788 110.1143 109.7369 109.5204 109.0831 106.6788 111.5274 109.8103 110.0621 109.123 109.5868 106.603 111.3537 110.756 110.7573 108.0102 108.0175 107.8108 110.6466 109.5201 106.9537 111.4226 110.4598 107.6929 110.7446 106.9374 109.5375 110.4528 111.4096 107.609 108.8113 108.7932 106.886 111.3707 110.4316 110.4152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 12 12 12 4 4 4 31 31 31 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 11 11 11 4 4 4 12 12 12 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 6 7 13 26 27 1 6 7 13 28 29 11 12 30 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 5 21 22 5 21 22 5 21 22 3 12 30 3 12 30 3 12 30 3 11 30 3 11 30 3 11 30 -55.3176 71.7778 -170.4358 53.2395 -69.9696 173.5961 55.0215 -71.6297 169.7594 -52.6231 -173.0174 70.6473 -60.7644 60.7399 179.9731 171.2722 49.1 -67.2206 -61.5836 176.2443 59.9237 55.4669 -66.7053 176.9741 -174.9074 63.8044 -52.2905 65.6922 -55.596 -171.6909 -55.271 -176.5592 67.3459 54.321 -67.5164 175.3465 177.6501 55.8127 -61.3243 -64.32 173.8425 56.7055 -53.8507 -174.9424 68.0001 -177.1873 61.721 -55.3365 64.7895 -56.3022 -173.3597 -61.6802 58.5309 178.0986 61.7593 -178.0296 -58.462 -179.9634 -59.7523 59.8154 -56.3247 65.8551 -177.7304 65.6397 -172.1805 -55.7661 -179.6427 -57.4629 58.9516 55.6706 177.1621 -66.4545 177.459 -61.0496 55.3339 -67.0717 54.4198 170.8032 69.4658 -50.452 -173.5104 -168.4333 71.6488 -51.4095 -48.7747 -168.6925 68.2491 -69.8021 50.1265 173.1943 48.4751 168.4037 -68.5285 168.0153 -72.0561 51.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6248 LenP2D= 21465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.51D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00464 0.00533 0.00626 0.00691 0.01319 0.01340 0.01847 0.01912 0.02088 0.03691 0.03776 0.03870 0.03940 0.04208 0.04524 0.04792 0.04833 0.04887 0.05162 0.05332 0.05426 0.05486 0.05503 0.05569 0.05930 0.05970 0.06721 0.06964 0.07017 0.07374 0.07933 0.08164 0.08214 0.08246 0.08328 0.08857 0.09806 0.10091 0.11118 0.11464 0.12098 0.12317 0.12570 0.13665 0.15426 0.15898 0.15983 0.16000 0.16155 0.16971 0.17414 0.18482 0.18721 0.20931 0.24899 0.27349 0.28208 0.28518 0.28896 0.28960 0.29552 0.29618 0.30217 0.32444 0.33755 0.33889 0.33910 0.33954 0.33993 0.34002 0.34051 0.34099 0.34163 0.34224 0.34227 0.34247 0.34254 0.34280 0.34325 0.34593 0.34997 0.38982 0.39557 0.40717 0.43762 0.52727 RFO step: Lambda=-7.23233466D-07. 1 2 0.00095486 0.00000071 0.00000055 0.00000018 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 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 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 2.79681 2.79625 2.80259 2.79376 2.77220 1.87699 2.92391 2.89558 2.92858 2.93020 2.91614 2.10318 2.92355 2.09271 2.08959 2.92023 2.08697 2.09063 2.09535 2.09321 2.09237 2.09338 2.09230 2.09063 2.09017 2.91544 2.09786 2.08062 2.91493 2.08071 2.09843 2.08760 1.98169 1.98319 1.86265 1.91379 1.95283 1.84432 1.95113 1.84561 1.95024 1.91399 1.94471 1.88072 1.94594 1.88309 1.89305 1.94134 1.86719 1.94578 1.92158 1.92009 1.86563 1.95167 1.88556 1.87557 1.93856 1.93114 1.87843 1.95568 1.89725 1.92126 1.90755 1.90952 1.87054 1.95690 1.92022 1.90136 1.90975 1.90342 1.87006 1.93152 1.94465 1.94243 1.88094 1.87935 1.88228 1.92148 1.93856 1.82789 1.93516 1.92793 1.91014 1.92026 1.82854 1.93981 1.92792 1.93445 1.91027 1.93618 1.93576 1.83094 1.90912 1.92491 1.92605 -0.97818 1.19704 -2.95991 0.99186 -1.15841 3.06453 0.97900 -1.19720 2.95990 -0.99090 -3.06331 1.15847 -1.05411 1.07127 -3.13245 3.00407 0.90494 -1.12896 -1.12481 3.05924 1.02535 0.93988 -1.15925 3.09003 -3.06480 1.07993 -0.94230 1.18975 -0.94871 -2.97094 -0.93690 -3.07536 1.18560 0.97196 -1.13814 3.10112 3.13496 1.02486 -1.01907 -1.07348 3.09960 1.05567 -0.96387 -3.09341 1.14460 -3.12615 1.02749 -1.01768 1.08009 -1.04946 -3.09462 -1.07716 1.01537 3.11697 1.06766 -3.12300 -1.02140 3.13866 -1.05200 1.04961 -0.96805 1.13608 -3.10390 1.09863 -3.08042 -1.03722 -3.13284 -1.02871 1.01449 0.95987 3.09538 -1.14742 3.06779 -1.07989 0.96050 -1.13027 1.00524 3.04563 1.18250 -0.95839 -3.07979 -2.94843 1.19387 -0.92754 -0.82779 -2.96868 1.19311 -1.18347 0.95767 3.07838 0.82688 2.96802 -1.19445 2.94720 -1.19485 0.92587 -0.00027 0.00015 0.00003 0.00014 -0.00010 -0.00009 -0.00005 -0.00003 -0.00003 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00003 0.00000 -0.00007 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00013 -0.00002 0.00005 -0.00003 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00005 -0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00010 0.00000 -0.00005 -0.00007 0.00003 -0.00002 0.00000 0.00010 -0.00005 -0.00003 -0.00004 0.00003 0.00005 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00006 0.00001 0.00006 -0.00003 0.00000 0.00001 0.00002 0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00011 0.00022 0.00026 0.00021 -0.00018 -0.00012 -0.00038 0.00004 0.00002 0.00002 -0.00007 -0.00011 0.00004 -0.00008 -0.00006 0.00003 -0.00004 -0.00007 -0.00008 -0.00010 -0.00009 -0.00005 -0.00007 -0.00007 -0.00007 -0.00017 -0.00012 -0.00010 -0.00015 -0.00010 -0.00012 -0.00006 -0.00018 -0.00028 -0.00029 -0.00002 0.00012 0.00003 -0.00006 -0.00011 0.00004 -0.00005 0.00008 -0.00007 0.00011 -0.00006 -0.00001 0.00001 0.00010 0.00008 -0.00001 -0.00006 -0.00012 0.00002 0.00002 0.00019 -0.00004 -0.00007 -0.00011 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00006 -0.00010 0.00005 0.00004 0.00004 -0.00006 -0.00004 -0.00004 -0.00024 -0.00026 0.00002 0.00029 0.00017 0.00000 -0.00022 0.00002 -0.00024 0.00016 0.00029 -0.00002 -0.00010 -0.00012 -0.00019 0.00018 0.00009 0.00013 -0.00036 -0.00037 -0.00024 0.00019 0.00017 0.00028 0.00039 0.00030 0.00036 -0.00029 -0.00038 -0.00024 -0.00005 0.00003 0.00001 0.00017 0.00011 0.00015 0.00018 0.00012 0.00017 0.00003 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-0.00033 -0.00004 0.00114 -0.00049 -0.00057 -0.00065 0.00023 0.00030 0.00037 0.00032 -0.00058 0.00044 0.00012 0.00050 -0.00046 0.00024 0.00042 -0.00069 -0.00023 -0.00011 0.00011 0.00081 -0.00045 -0.00091 -0.00073 -0.00015 -0.00030 -0.00029 0.00065 0.00050 0.00051 0.00015 0.00000 0.00000 -0.00050 -0.00041 -0.00031 -0.00015 -0.00007 0.00004 -0.00020 -0.00012 -0.00001 -0.00055 -0.00068 -0.00093 -0.00063 -0.00076 -0.00101 -0.00072 -0.00085 -0.00110 0.00044 0.00103 0.00099 0.00057 0.00116 0.00112 0.00065 0.00124 0.00119 0.00063 0.00072 0.00046 0.00063 0.00072 0.00047 0.00062 0.00071 0.00045 0.00008 0.00043 0.00030 0.00091 0.00126 0.00113 -0.00061 -0.00026 -0.00039 0.00002 -0.00036 -0.00057 0.00029 -0.00010 -0.00031 -0.00050 -0.00088 -0.00109 -0.00167 -0.00068 -0.00151 -0.00159 -0.00060 -0.00143 -0.00128 -0.00029 -0.00112 0.00154 0.00059 0.00145 0.00136 0.00042 0.00128 0.00148 0.00054 0.00140 2.79613 2.79681 2.80290 2.79430 2.77180 1.87673 2.92342 2.89544 2.92850 2.93013 2.91584 2.10310 2.92358 2.09267 2.08970 2.92018 2.08712 2.09056 2.09527 2.09316 2.09237 2.09332 2.09226 2.09061 2.09014 2.91505 2.09769 2.08055 2.91460 2.08068 2.09825 2.08761 1.98151 1.98292 1.86329 1.91381 1.95343 1.84395 1.95157 1.84516 1.94990 1.91410 1.94458 1.88082 1.94589 1.88314 1.89298 1.94165 1.86790 1.94655 1.92119 1.91938 1.86493 1.95189 1.88582 1.87596 1.93824 1.93098 1.87805 1.95567 1.89757 1.92125 1.90749 1.90924 1.87060 1.95688 1.92015 1.90171 1.90933 1.90368 1.86996 1.93182 1.94457 1.94236 1.88090 1.87936 1.88216 1.92101 1.93824 1.82779 1.93635 1.92796 1.90973 1.91981 1.82863 1.93948 1.92788 1.93559 1.90978 1.93561 1.93510 1.83117 1.90942 1.92528 1.92638 -0.97876 1.19748 -2.95979 0.99236 -1.15887 3.06477 0.97942 -1.19789 2.95967 -0.99101 -3.06320 1.15928 -1.05456 1.07036 -3.13318 3.00392 0.90463 -1.12926 -1.12415 3.05974 1.02585 0.94003 -1.15926 3.09004 -3.06529 1.07951 -0.94261 1.18960 -0.94878 -2.97090 -0.93710 -3.07548 1.18558 0.97141 -1.13882 3.10019 3.13433 1.02410 -1.02008 -1.07420 3.09875 1.05457 -0.96343 -3.09238 1.14559 -3.12558 1.02865 -1.01656 1.08073 -1.04822 -3.09343 -1.07653 1.01609 3.11744 1.06829 -3.12228 -1.02093 3.13928 -1.05128 1.05006 -0.96797 1.13651 -3.10360 1.09954 -3.07916 -1.03609 -3.13346 -1.02898 1.01410 0.95990 3.09502 -1.14799 3.06808 -1.07998 0.96020 -1.13077 1.00435 3.04454 1.18083 -0.95906 -3.08130 -2.95002 1.19327 -0.92896 -0.82907 -2.96896 1.19199 -1.18194 0.95826 3.07983 0.82824 2.96843 -1.19318 2.94868 -1.19431 0.92726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000039 0.006638 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 4 11 4 12 13 31 6 7 8 9 10 14 8 15 16 9 17 18 19 20 21 22 23 24 25 13 26 27 13 28 29 30 1.48 1.4797 1.4831 1.4784 1.467 0.9933 1.5473 1.5323 1.5497 1.5506 1.5432 1.113 1.5471 1.1074 1.1058 1.5453 1.1044 1.1063 1.1088 1.1077 1.1072 1.1078 1.1072 1.1063 1.1061 1.5428 1.1101 1.101 1.5425 1.1011 1.1104 1.1047 -DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 13 1 1 1 2 2 6 8 8 8 9 9 10 4 4 4 8 8 15 4 4 4 9 9 17 5 5 5 6 6 19 5 5 5 7 7 21 5 5 5 23 23 24 1 1 1 13 13 26 2 2 2 13 13 28 3 3 3 11 11 12 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 31 2 6 7 6 7 7 9 10 14 10 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 11 12 30 12 30 30 113.5427 113.6284 106.7218 109.6523 111.8887 105.6717 111.7913 105.7456 111.7407 109.6637 111.4238 107.7572 111.4944 107.893 108.4636 111.2304 106.9822 111.4852 110.0984 110.0131 106.8928 111.8227 108.0345 107.4623 111.0712 110.6464 107.626 112.0524 108.7044 110.08 109.2946 109.4074 107.1741 112.122 110.0203 108.9402 109.4205 109.0579 107.1467 110.6677 111.4205 111.2928 107.7698 107.679 107.8468 110.0925 111.0715 104.7306 110.8764 110.4625 109.4427 110.0226 104.7676 111.1432 110.4615 110.8359 109.4502 110.935 110.9106 104.9054 109.3846 110.2893 110.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 4 4 4 12 12 12 4 4 4 31 31 31 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 11 11 11 4 4 4 12 12 12 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 6 7 13 26 27 1 6 7 13 28 29 11 12 30 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 5 21 22 5 21 22 5 21 22 3 12 30 3 12 30 3 12 30 3 11 30 3 11 30 3 11 -56.0457 68.5854 -169.5905 56.8292 -66.3718 175.5848 56.0927 -68.5948 169.5898 -56.7746 -175.5148 66.3754 -60.3962 61.3792 -179.476 172.1207 51.8491 -64.6847 -64.4466 175.2817 58.7479 53.8514 -66.4203 177.0459 -175.5998 61.8753 -53.9899 68.1677 -54.3572 -170.2224 -53.6804 -176.2053 67.9296 55.6891 -65.2105 177.6808 179.62 58.7203 -58.3883 -61.5061 177.5942 60.4856 -55.2258 -177.2396 65.581 -179.1154 58.8708 -58.3086 61.8843 -60.1295 -177.3089 -61.7165 58.1762 178.5893 61.1723 -178.935 -58.5218 179.8322 -60.2751 60.1381 -55.4653 65.0925 -177.8405 62.947 -176.4952 -59.4282 -179.4988 -58.941 58.126 54.9966 177.352 -65.7421 175.7715 -61.8731 55.0329 -64.7597 57.5957 174.5017 67.7522 -54.9116 -176.459 -168.9327 68.4035 -53.1439 -47.4289 -170.0927 68.3599 -67.8081 54.8702 176.3782 47.3765 170.0548 -68.4372 168.8621 -68.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 168.10519999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384997 0.000000 2.918603 2.923290 0.000000 1.435077 1.435131 3.464830 0.000000 4.262349 3.571139 6.333747 2.999277 0.000000 2.461295 2.473388 4.647002 1.542153 2.532250 0.000000 2.368490 2.378332 4.419108 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3.398541 2.194891 4.286888 3.998183 4.574729 4.798792 2.650767 2.631644 3.831652 1.784236 0.000000 4.228092 2.751384 5.625600 2.832566 2.175607 2.180950 3.371456 1.108814 2.799985 2.774130 4.717143 3.397208 4.686408 3.080558 3.100302 2.511078 4.173255 4.065572 0.000000 4.675604 4.058977 6.715320 3.508674 2.192572 2.181566 3.981664 1.107678 3.501639 2.792448 5.184966 4.613894 5.605312 2.503960 2.517528 2.507001 5.015788 4.232039 1.783743 0.000000 4.576127 3.960497 6.422947 3.499589 2.192227 3.980834 2.179864 3.500433 1.107235 2.797307 5.899993 5.416734 6.203702 2.503336 4.200546 5.030915 2.544866 2.511955 3.813844 4.352412 0.000000 4.169712 2.670673 5.422759 2.833660 2.178661 3.385176 2.175567 2.806456 1.107771 2.776201 5.204380 4.052726 5.125641 3.083605 4.056251 4.216914 2.496066 3.098837 2.615891 3.818833 1.782233 0.000000 6.082605 4.593600 7.580386 4.620778 2.193923 4.258089 4.252716 2.826331 2.823801 1.107198 6.946198 5.632175 6.939259 3.098793 4.824830 4.932462 4.926232 4.838222 2.588523 3.168765 3.169265 2.586627 0.000000 6.411822 5.478977 8.428212 5.068930 2.202781 4.255334 4.762990 2.809175 3.527102 1.106313 7.278138 6.437159 7.593185 2.526939 4.474025 4.923220 5.672423 4.994626 3.122018 2.590319 3.812109 3.799955 1.788151 0.000000 6.383288 5.450989 8.336167 5.067313 2.200987 4.760957 4.257790 3.524259 2.811724 1.106068 7.499870 6.691165 7.783905 2.524010 4.965850 5.662361 4.950752 4.492034 3.797459 3.806157 2.596935 3.123838 1.786919 1.788114 0.000000 2.145497 3.344553 3.436118 2.808612 5.325047 2.810637 4.213479 4.278004 5.302561 6.723372 1.110141 2.843653 2.198465 5.449993 2.994422 2.258327 4.644827 4.368300 4.545039 4.722217 6.254208 5.552731 6.925513 7.045386 7.520849 0.000000 2.056769 3.832086 2.653430 3.373750 6.265109 4.048433 4.444098 5.537218 5.832775 7.744501 1.101015 3.477133 2.186338 6.343101 4.129239 3.839331 4.484825 4.518429 5.792083 6.176728 6.623467 6.088421 7.949690 8.243465 8.386091 1.805091 0.000000 3.834383 2.056175 2.652346 3.376829 5.422299 4.050509 4.447006 4.540486 4.905067 6.324359 3.477177 1.101067 2.186129 6.215370 5.045353 3.780928 4.420588 5.375277 3.894616 5.343132 5.871926 4.332443 5.901794 6.939649 7.115305 3.875724 4.320583 0.000000 3.347539 2.145467 3.435503 2.812185 4.707859 2.813594 4.216843 3.461420 4.675006 5.712456 2.843636 1.110439 2.197940 5.357878 3.777449 2.195910 4.607225 4.943321 3.014067 4.032020 5.763413 4.395171 5.486906 6.097633 6.646218 2.722060 3.875380 1.805461 0.000000 3.435749 3.434096 2.050887 3.920668 6.651456 4.452091 5.288161 5.591473 6.279570 7.877476 2.186903 2.187501 1.104708 7.110590 5.074805 3.859285 5.312787 5.835361 5.362568 6.213725 7.254058 6.102932 7.743408 8.356183 8.695802 2.499877 2.586310 2.587549 2.499590 0.000000 2.618600 2.624175 0.993261 3.134132 5.917310 4.501693 3.767822 5.503857 4.931661 7.175570 2.633525 2.640692 1.994268 6.370849 5.064378 4.610245 3.239808 4.392875 5.358153 6.471164 5.621742 4.753891 7.076030 7.961976 7.694370 3.679805 2.866537 2.877470 3.685551 2.867844 0.000000 1.8319384 0.4558813 0.4512422 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6224 LenP2D= 21331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.62D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.419008828364 -616.496632832471 -0.077624004107 -616.709632801521 -0.212999969050 -616.715770491240 -0.006137689719 -616.719275759174 -0.003505267934 -616.719359009918 -0.000083250744 -616.719371688049 -0.000012678131 -616.719373149685 -0.000001461635 -616.719574722736 -0.000201573051 -616.719575299402 -0.000000576666 -616.719575275709 0.000000023693 -616.719575322952 -0.000000047243 -616.719575323701 -0.000000000749 -616.719575323791 -0.000000000090 -616.719575323804 -0.000000000014 -616.719575323806 -0.000000000001 -616.719575324 16 6.145716262928e+02 -3.278432743598e+03 1.128200186068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84691313e-01 7.12293924e-01 6.25942807e-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 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 0.000349242 -0.027828476 -0.001446883 0.010091251 -0.013058451 -0.022134198 -0.027982080 -0.004191619 -0.013661813 0.037915339 -0.015441034 0.010968506 0.003777765 0.004775003 -0.007010640 -0.004833545 0.008734955 0.002672790 -0.002980371 -0.004176744 -0.005485519 -0.000098504 -0.003129114 0.000899547 -0.001222420 0.001115840 0.002115962 0.003147052 -0.000634189 0.002159271 -0.011423540 0.014763917 0.015218096 -0.006905456 0.022882979 0.003156232 -0.001179204 0.005899610 0.003340964 0.000689478 -0.004625808 0.007772189 -0.000156486 -0.006495623 0.002762105 -0.006353733 0.005993093 0.002502301 -0.006881521 -0.001252161 -0.002393484 -0.001677827 0.000543307 0.007053804 -0.000653606 0.002720091 -0.007014890 0.003468395 0.004381897 0.004655089 0.004253252 -0.005461687 -0.001380403 -0.001302548 0.004483479 -0.004894967 -0.001809963 0.003466671 -0.005951037 0.004659111 0.004974265 0.003544508 0.005245787 -0.004624665 -0.002571095 0.000446796 0.009553101 0.007487905 -0.003254371 -0.003257638 -0.000663743 -0.001929808 -0.001021047 -0.004285074 0.000990383 0.010440070 0.006673986 -0.005059145 0.003595465 0.000460050 0.010670277 -0.013125487 -0.004549558 0.037915339 0.008798042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.731566470139 -616.731579905114 -0.000013434975 -616.731578806231 0.000001098883 -616.731581729925 -0.000002923694 -616.731581779077 -0.000000049151 -616.731581780813 -0.000000001736 -616.731581781502 -0.000000000689 -616.731581781526 -0.000000000024 -616.731581781529 -0.000000000002 -616.731581782 9 6.136825623428e+02 -3.249003254118e+03 1.114156693808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 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 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 -18.770271 -18.769502 -18.753738 -10.000232 -9.957687 -9.949511 -9.948593 -9.900765 -9.898955 -9.892942 -9.890652 -9.886717 -9.880037 -0.972198 -0.921875 -0.906792 -0.757660 -0.713550 -0.676997 -0.669004 -0.621861 -0.602940 -0.564717 -0.545913 -0.507213 -0.489602 -0.464069 -0.447205 -0.433823 -0.419493 -0.408785 -0.398997 -0.392614 -0.384775 -0.365670 -0.361634 -0.349354 -0.348364 -0.340815 -0.322517 -0.313926 -0.305129 -0.298917 -0.280351 -0.274062 -0.269727 -0.264192 -0.261039 -0.236995 -0.220663 -0.202795 0.042876 0.043949 0.066781 0.083520 0.088548 0.101951 0.104606 0.108782 0.113735 0.123212 0.132456 0.137748 0.140361 0.146116 0.153897 0.157407 0.163716 0.165098 0.174167 0.175797 0.183702 0.189682 0.194457 0.201954 0.206889 0.216984 0.222112 0.227666 0.234060 0.244682 0.249416 0.260105 0.279194 0.284318 0.306435 0.309359 0.324857 0.326462 0.332110 0.337314 0.347263 0.355653 0.362895 0.368472 0.384830 0.391241 0.396356 0.409927 0.424689 0.444945 0.460178 0.468785 0.481307 0.500618 0.504816 0.507711 0.535654 0.561494 0.576916 0.596875 0.654941 0.705369 0.740135 0.753104 0.811362 0.834609 0.839427 0.871138 0.877565 0.898250 0.922466 0.927583 0.947296 0.955630 0.957936 0.984178 1.013581 1.015483 1.049432 1.054351 1.071343 1.078098 1.085338 1.095070 1.117610 1.133569 1.148781 1.170301 1.172649 1.192622 1.203012 1.210981 1.234080 1.267911 1.295525 1.357179 1.415075 1.458175 1.492953 1.650546 1.805853 1.860071 22.418853 22.474716 22.556210 22.558790 22.615478 22.635142 22.646186 22.663169 22.684145 22.700814 41.497646 41.577142 41.597833 29.116923 29.116612 29.118474 15.961826 15.959550 15.957807 15.957726 15.956209 15.959532 15.957543 15.955506 15.957682 15.956917 2.267664 2.558596 2.680647 1.396334 1.580677 1.430740 1.572619 1.640853 1.570667 1.425360 1.508157 1.423857 1.441841 1.242183 1.561471 1.181899 1.275651 1.244289 1.454137 1.144010 1.090570 1.290707 1.186282 1.411842 1.281383 1.221755 1.367897 1.223510 1.697635 1.418005 1.434626 1.850077 1.353068 2.008437 1.588047 2.390945 2.141860 2.350675 1.971532 1.884716 1.618037 1.498349 1.219918 1.165878 1.173628 1.505884 1.326219 1.448800 1.355928 1.515539 1.428712 1.157334 1.420596 1.592454 1.473948 1.351376 1.515668 1.224345 1.395218 1.346622 1.335833 1.404185 1.276457 1.442913 1.519815 1.589265 1.258242 1.421270 1.629121 1.638771 1.350260 1.442311 1.659809 1.928928 1.834121 1.974943 1.738853 1.891194 1.865124 1.592375 1.905051 1.861153 2.032272 2.178335 1.480824 2.058890 1.992234 1.731049 2.353762 2.376269 2.068446 2.110382 2.084895 2.410630 2.060441 1.834760 2.109573 2.033306 2.482218 2.184850 2.440634 1.744231 2.357375 2.951233 2.746526 2.753183 3.010690 2.799498 3.028396 2.914038 2.980722 2.894067 2.949804 2.995319 2.937178 3.092545 2.796060 2.769572 2.746559 2.731371 2.940547 2.713509 2.833072 2.734898 2.719555 2.857115 2.736655 2.768918 2.721681 2.744304 2.742890 2.812279 2.948209 2.897935 2.993384 3.050683 2.956648 4.877309 5.456840 5.381640 57.414084 57.418261 57.404155 57.404202 57.413461 57.379445 57.394598 57.382004 57.373625 57.390128 105.851928 105.842168 105.839751 6.136825623428D+02 PT803.300S 2017-04-28T07:54:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.241346 -0.241997 -0.419974 0.356063 0.001886 -0.510970 -0.510324 -0.415120 -0.427149 -0.752225 -0.403100 -0.398288 -0.092145 0.202806 0.239104 0.204832 0.221855 0.222597 0.214273 0.196646 0.199832 0.224586 0.215091 0.213639 0.216383 0.189361 0.258702 0.259994 0.188390 0.228086 0.358515 0.00000 -9.94951 -9.94859 -9.90077 -9.89895 -9.89294 -9.89065 -9.88672 -9.88004 -0.97220 -0.92187 -0.90679 -0.75766 -0.71355 -0.67700 -0.66900 -0.62186 -0.60294 -0.56472 -0.54591 -0.50721 -0.48960 -0.46407 -0.44720 -0.43382 -0.41949 -0.40879 -0.39900 -0.39261 -0.38477 -0.36567 -0.36163 -0.34935 -0.34836 -0.34081 -0.32252 -0.31393 -0.30513 -0.29892 -0.28035 -0.27406 -0.26973 -0.26419 -0.26104 -0.23700 -0.22066 -0.20279 0.04288 0.04395 0.06678 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85927 0.94358 0.93930 1.00105 1.12533 1.27637 0.21252 0.35928 0.42067 1.13241 0.85930 0.94417 0.93140 1.14917 1.15848 1.09588 0.36060 0.31331 0.32522 1.13236 0.85947 0.94670 0.91166 1.14749 1.07427 1.21507 0.40259 0.29999 0.44399 1.17466 0.81381 0.76294 0.44667 0.79187 0.87100 0.75550 -0.01473 0.02948 0.01975 1.17434 0.81419 0.72461 0.53686 0.85972 0.86429 0.88387 0.00076 0.04264 0.09260 1.17426 0.81418 0.72243 0.63642 0.87911 0.90282 0.89268 0.11134 0.16826 0.18078 1.17425 0.81410 0.72439 0.64440 0.87874 0.87720 0.92202 0.09729 0.14842 0.21876 1.17430 0.81419 0.72204 0.64309 0.85889 0.88472 0.91241 0.07455 0.15092 0.16844 1.17429 0.81423 0.72214 0.63312 0.86643 0.90037 0.89252 0.10098 0.14848 0.16106 1.17426 0.81430 0.72399 0.71172 0.88489 0.91101 0.90732 0.17084 0.22651 0.21787 1.17440 0.81410 0.74420 0.62623 0.81424 0.86891 0.90739 0.13352 0.18106 0.11211 1.17441 0.81411 0.74496 0.62249 0.79422 0.83106 0.96476 0.07563 0.10431 0.24322 1.17444 0.81415 0.74653 0.50850 0.89003 0.83478 0.82588 0.14985 0.09646 0.02930 0.51612 0.29248 0.51022 0.26040 0.51669 0.28394 0.51121 0.26469 0.51077 0.27116 0.51106 0.28015 0.51440 0.29179 0.51493 0.28790 0.51097 0.27010 0.51002 0.27878 0.51111 0.27667 0.51092 0.27417 0.51391 0.29897 0.51312 0.23360 0.51310 0.23294 0.51390 0.30089 0.51523 0.26488 0.48103 0.16266 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 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 -0.269778 -0.269940 -0.433581 0.349036 0.006114 -0.482266 -0.499597 -0.403554 -0.413612 -0.742706 -0.376164 -0.369163 -0.069910 0.191404 0.229383 0.199376 0.224096 0.218069 0.208789 0.193804 0.197175 0.218933 0.211199 0.212218 0.214911 0.187118 0.253278 0.253958 0.185217 0.219889 0.356305 0.00000 6.49503891e-01 7.51083831e-01 6.63317939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6509 1.9091 1.6860 3.0352 -85.9999 -77.0089 -80.7415 -5.7928 -4.1015 2.4058 -4.7498 4.2412 0.5086 -5.7928 -4.1015 2.4058 19.0233 -3.6112 1.2510 -12.1988 8.1589 25.2884 -5.4274 -0.1618 -6.6898 -1.4601 -2921.0105 -490.0186 -440.2793 -56.1940 -82.5592 -10.8875 -1.3295 12.6655 -10.4648 -502.7317 -529.5230 -147.5886 1.7010 18.2512 1.3014 0 -616.7315818 3.325E-9 8.858E-5 -3.5313533,3.1532398,0.3781135,-4.3068401,-3.0493922,1.788652 C01 [X(C10H18O3)] 0.6495039 0.7510838 0.6633179 @ 0.000334077 -0.000012070 -0.000193635 0.000110971 -0.000136381 -0.000069277 0.000250076 -0.000029080 0.000083471 -0.000245453 0.000015353 0.000246374 -0.000001298 -0.000029756 0.000044741 -0.000043825 -0.000253043 -0.000178489 -0.000015385 0.000121403 0.000104891 0.000059563 0.000034919 -0.000049446 -0.000007995 0.000064161 -0.000009929 -0.000098025 -0.000015459 -0.000005745 -0.000149266 0.000220706 -0.000084396 -0.000188799 0.000038838 0.000095720 -0.000039779 -0.000042915 -0.000038406 0.000017323 0.000007141 0.000005190 0.000015599 0.000092284 0.000045329 0.000042541 0.000087879 0.000054249 0.000000401 -0.000064034 -0.000018211 -0.000000003 -0.000024591 -0.000011128 -0.000006460 0.000004544 0.000011947 -0.000010566 -0.000006653 0.000015783 -0.000008788 -0.000049040 0.000035456 0.000018860 -0.000046730 0.000003175 0.000023919 -0.000013225 0.000001740 0.000008975 -0.000012807 0.000013339 0.000005703 -0.000025304 0.000019631 -0.000004431 -0.000064252 0.000038157 -0.000009426 0.000040823 0.000018719 -0.000006013 0.000029932 -0.000010441 0.000053780 0.000010683 -0.000111521 -0.000004556 0.000025321 -0.000024018 -0.000101721 0.000031352 -0.000033268 168.10519999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000022923 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26672.inp" -scrdir="/scratch/" chk=000022923-Freq.chk nprocshared=8 mem=31GB #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 000022923 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 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 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 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 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| 0.000453 0.000121 0.033723 0.013650 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.112507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.4324673410 166 384 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422038 0.000000 2.999791 2.997678 0.000000 1.480006 1.483066 3.596667 0.000000 4.323556 3.629727 6.465168 3.004391 0.000000 2.508362 2.509429 4.757928 1.547269 2.568165 0.000000 2.400718 2.404305 4.508367 1.532273 2.568471 2.549166 0.000000 3.867896 3.054171 5.832605 2.553648 1.549738 1.547074 2.973182 0.000000 3.801008 2.977992 5.638460 2.548785 1.550593 2.977045 1.545318 2.534414 0.000000 5.819552 4.761598 7.719556 4.434327 1.543156 3.936778 3.937059 2.555399 2.557180 0.000000 1.479711 2.877231 2.479834 2.475776 5.358007 3.080678 3.758795 4.526029 5.012283 6.793779 0.000000 2.879774 1.478395 2.479250 2.478448 4.792700 3.082331 3.761109 3.825193 4.395516 5.874908 2.517789 0.000000 2.477544 2.475201 1.466986 2.924651 5.759891 3.704206 4.220037 4.856357 5.263961 7.031935 1.542783 1.542516 0.000000 4.426988 4.324803 6.938261 3.356722 1.112957 2.798289 2.804479 2.166202 2.168743 2.169760 5.544676 5.459919 6.215276 0.000000 2.660656 3.433336 5.356984 2.149726 2.843123 1.107412 2.808322 2.190263 3.376903 4.265458 3.356701 4.020683 4.346376 2.618364 0.000000 2.829551 2.783695 4.631552 2.206814 3.523364 1.105762 3.515533 2.187936 3.984644 4.738078 2.831419 2.785158 3.346877 3.802095 1.777842 0.000000 2.625541 2.564438 4.124885 2.148323 3.529886 3.488475 1.104378 3.962522 2.198821 4.748762 3.947857 3.905769 4.208502 3.826572 3.803171 4.332296 0.000000 2.549883 3.355326 5.118722 2.142232 2.865990 2.824937 1.106312 3.398540 2.194890 4.286887 3.998184 4.574728 4.798793 2.650766 2.631644 3.831652 1.784236 0.000000 4.228092 2.751384 5.625600 2.832566 2.175607 2.180950 3.371455 1.108813 2.799985 2.774129 4.717143 3.397208 4.686408 3.080557 3.100302 2.511078 4.173255 4.065571 0.000000 4.675605 4.058977 6.715320 3.508674 2.192573 2.181567 3.981664 1.107679 3.501640 2.792448 5.184966 4.613893 5.605312 2.503961 2.517528 2.507001 5.015788 4.232039 1.783743 0.000000 4.576128 3.960497 6.422947 3.499588 2.192227 3.980834 2.179864 3.500433 1.107234 2.797308 5.899993 5.416733 6.203701 2.503336 4.200547 5.030914 2.544866 2.511954 3.813844 4.352412 0.000000 4.169713 2.670673 5.422759 2.833659 2.178660 3.385176 2.175567 2.806456 1.107771 2.776201 5.204380 4.052725 5.125641 3.083604 4.056251 4.216913 2.496066 3.098837 2.615890 3.818834 1.782233 0.000000 6.082605 4.593599 7.580385 4.620778 2.193923 4.258090 4.252716 2.826331 2.823801 1.107198 6.946197 5.632174 6.939259 3.098793 4.824830 4.932461 4.926232 4.838221 2.588523 3.168765 3.169265 2.586626 0.000000 6.411823 5.478977 8.428212 5.068930 2.202781 4.255335 4.762990 2.809176 3.527102 1.106313 7.278139 6.437159 7.593186 2.526939 4.474026 4.923220 5.672423 4.994626 3.122019 2.590320 3.812110 3.799955 1.788152 0.000000 6.383288 5.450989 8.336167 5.067313 2.200987 4.760957 4.257790 3.524259 2.811724 1.106069 7.499870 6.691165 7.783906 2.524009 4.965850 5.662361 4.950753 4.492033 3.797459 3.806158 2.596935 3.123838 1.786919 1.788114 0.000000 2.145498 3.344553 3.436118 2.808613 5.325048 2.810637 4.213479 4.278004 5.302561 6.723372 1.110142 2.843653 2.198466 5.449993 2.994422 2.258327 4.644827 4.368301 4.545039 4.722218 6.254208 5.552731 6.925513 7.045386 7.520850 0.000000 2.056769 3.832086 2.653429 3.373750 6.265109 4.048433 4.444098 5.537217 5.832775 7.744501 1.101015 3.477132 2.186337 6.343101 4.129240 3.839331 4.484824 4.518430 5.792083 6.176728 6.623467 6.088421 7.949690 8.243465 8.386092 1.805091 0.000000 3.834384 2.056175 2.652346 3.376830 5.422299 4.050509 4.447006 4.540486 4.905067 6.324359 3.477177 1.101067 2.186129 6.215370 5.045353 3.780929 4.420588 5.375278 3.894616 5.343132 5.871926 4.332443 5.901793 6.939650 7.115306 3.875724 4.320583 0.000000 3.347540 2.145466 3.435503 2.812185 4.707859 2.813594 4.216842 3.461420 4.675006 5.712455 2.843636 1.110439 2.197940 5.357878 3.777449 2.195911 4.607225 4.943321 3.014066 4.032020 5.763413 4.395171 5.486905 6.097633 6.646218 2.722060 3.875380 1.805461 0.000000 3.435749 3.434095 2.050887 3.920668 6.651455 4.452091 5.288160 5.591473 6.279570 7.877476 2.186903 2.187501 1.104708 7.110589 5.074804 3.859285 5.312786 5.835361 5.362568 6.213725 7.254057 6.102931 7.743408 8.356183 8.695802 2.499877 2.586310 2.587549 2.499590 0.000000 2.618600 2.624175 0.993260 3.134132 5.917310 4.501693 3.767822 5.503856 4.931661 7.175570 2.633524 2.640692 1.994267 6.370848 5.064377 4.610245 3.239808 4.392875 5.358152 6.471164 5.621742 4.753891 7.076030 7.961976 7.694370 3.679805 2.866536 2.877471 3.685551 2.867844 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,4,3,1,2/E:(2,3)(4,5)(6,7)(12,13)/rA:31OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4;s4;s5s6;s5s7;s5;s1;s2;s3s11s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8319387 0.4558814 0.4512423 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= 6555 NPrTT= 32712 LenC2= 6224 LenP2D= 21331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.62D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.451301427788 -616.517116280336 -0.065814852548 -616.717983584868 -0.200867304532 -616.726294352330 -0.008310767462 -616.731326327504 -0.005031975174 -616.731457011431 -0.000130683927 -616.731474206035 -0.000017194604 -616.731476665909 -0.000002459874 -616.731450331547 0.000026334362 -616.731450868493 -0.000000536946 -616.731450822427 0.000000046066 -616.731450977229 -0.000000154802 -616.731450978862 -0.000000001633 -616.731450979165 -0.000000000302 -616.731450979184 -0.000000000019 -616.731450979188 -0.000000000004 -616.731450979 16 6.136832134187e+02 -3.249004018032e+03 1.114156886293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 4160749568 MDV= 4064575094 LenX= 4064575094 LenY= 4064547097 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408279. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.01D+02 2.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 1.36D+01 4.09D-01. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 3.49D-02 1.69D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 7.43D-06 1.98D-04. 45 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 3.74D-10 3.36D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 2.34D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.572 -2.855 103.886 1.522 -0.488 98.362 183.034 -5.636 175.063 -1.326 0.457 170.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.700S 2017-04-28T07:57:02.000+02:00 -18.77028 -18.76950 -18.75374 -10.00022 -9.95769 -9.94952 -9.94859 -9.90075 -9.89893 -9.89292 -9.89064 -9.88670 -9.88002 -0.97220 -0.92187 -0.90680 -0.75764 -0.71355 -0.67699 -0.66900 -0.62186 -0.60294 -0.56472 -0.54591 -0.50721 -0.48960 -0.46406 -0.44720 -0.43382 -0.41950 -0.40879 -0.39899 -0.39261 -0.38477 -0.36566 -0.36163 -0.34936 -0.34836 -0.34081 -0.32252 -0.31393 -0.30513 -0.29892 -0.28035 -0.27406 -0.26973 -0.26419 -0.26104 -0.23700 -0.22066 -0.20280 0.04287 0.04395 0.06679 0.08352 0.08855 0.10195 0.10461 0.10879 0.11375 0.12321 0.13247 0.13775 0.14036 0.14612 0.15391 0.15741 0.16372 0.16510 0.17416 0.17580 0.18370 0.18968 0.19446 0.20194 0.20688 0.21698 0.22211 0.22767 0.23406 0.24468 0.24942 0.26011 0.27920 0.28433 0.30643 0.30935 0.32485 0.32647 0.33212 0.33733 0.34727 0.35566 0.36292 0.36848 0.38484 0.39124 0.39636 0.40992 0.42471 0.44491 0.46018 0.46879 0.48129 0.50064 0.50487 0.50773 0.53566 0.56149 0.57695 0.59689 0.65494 0.70545 0.74019 0.75315 0.81137 0.83463 0.83946 0.87113 0.87757 0.89825 0.92248 0.92760 0.94730 0.95563 0.95794 0.98418 1.01359 1.01551 1.04944 1.05436 1.07134 1.07811 1.08534 1.09509 1.11761 1.13357 1.14878 1.17030 1.17266 1.19262 1.20301 1.21099 1.23408 1.26792 1.29555 1.35718 1.41507 1.45817 1.49294 1.65053 1.80586 1.86006 22.41886 22.47472 22.55621 22.55879 22.61549 22.63514 22.64620 22.66318 22.68416 22.70082 41.49764 41.57714 41.59783 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 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 -0.269812 -0.269979 -0.433552 0.349575 0.006608 -0.482114 -0.500016 -0.403897 -0.413454 -0.742676 -0.376045 -0.369223 -0.070218 0.191302 0.229267 0.199309 0.224126 0.218117 0.208801 0.193809 0.197119 0.218820 0.211152 0.212187 0.214882 0.187096 0.253272 0.254000 0.185250 0.219952 0.356341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.269812 -0.269979 -0.077210 0.349575 0.197910 -0.053538 -0.057774 -0.001288 0.002485 -0.104454 0.064323 0.070027 0.149734 0.00000 -6.51009978e-01 -9.05533389e-01 4.26485182e-01 1.34571571e+02 -2.85529879e+00 1.03886429e+02 1.52242811e+00 -4.87979388e-01 9.83620316e+01 -33.9758 -14.6916 -0.0009 -0.0006 -0.0004 4.7497 59.3266 90.6108 136.7898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.2748 90.5349 136.7025 169.9600 181.7813 213.7249 235.1279 253.6612 292.6073 305.2596 371.8662 392.7933 398.5167 419.7742 433.8592 465.7972 475.2741 506.4026 515.2303 588.5715 670.1428 763.1125 773.6360 786.2204 795.4640 833.1251 878.7064 899.4127 912.8936 926.9672 934.4848 941.9435 962.1802 978.4901 1013.8164 1027.5566 1046.4682 1078.6367 1086.7463 1093.0505 1107.2441 1147.3205 1152.9357 1191.6589 1206.2987 1210.8343 1249.4754 1258.0392 1272.4514 1285.4898 1295.1290 1300.3776 1304.3165 1324.2719 1338.7908 1341.7437 1350.3091 1362.0510 1366.5949 1372.1337 1389.1248 1443.8003 1452.6985 1454.2637 1458.6296 1468.8464 1473.6815 1475.8254 1478.7166 2941.0778 2964.2681 2967.0800 2970.3385 2975.9387 2985.0369 2994.6004 3006.1028 3033.2097 3043.1316 3049.6214 3051.6679 3062.6062 3066.8682 3073.7830 3095.1181 3097.8484 3534.9176 3.6554 4.7554 2.5908 3.6718 2.7576 1.0933 3.0289 3.0254 2.2354 3.3588 1.6228 2.1108 1.8674 1.8233 1.8832 3.1445 3.9400 4.8836 3.5035 2.9660 4.4927 2.6924 1.5270 4.2977 3.8705 2.2686 2.5482 1.8367 2.2444 2.3985 1.4887 3.0653 1.4373 3.1069 1.8875 2.6120 2.2416 1.8578 1.3838 2.6171 2.0588 1.6623 2.3477 1.5121 1.3333 1.1427 1.4193 1.3167 1.6667 1.8811 1.4231 1.3780 1.2751 1.5150 1.5551 1.5203 1.3160 1.4560 1.3907 1.1826 1.2182 1.0847 1.0807 1.0899 1.0897 1.0836 1.0832 1.0540 1.0575 1.0826 1.0673 1.0366 1.0671 1.0591 1.0597 1.0621 1.0631 1.1001 1.1004 1.0902 1.0974 1.0991 1.0992 1.1017 1.0954 1.0974 1.0650 0.0076 0.0230 0.0285 0.0625 0.0537 0.0294 0.0987 0.1147 0.1128 0.1844 0.1322 0.1919 0.1747 0.1893 0.2089 0.4020 0.5244 0.7379 0.5480 0.6054 1.1887 0.9238 0.5385 1.5652 1.4430 0.9277 1.1592 0.8754 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