Gaussian 09 GINC-KIMIK2066 CBGUSER 000106418 EM64L-G09RevD.01 31-Jul-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5886.inp" -scrdir="/scratch/" chk=000106418.chk nprocshared=4 mem=3GB #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 000106418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 12 12 12 13 13 13 9 11 9 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 24 9 25 26 11 12 27 28 29 30 13 31 32 33 34 35 1.3665 1.4312 1.2233 1.5517 1.5414 1.5375 1.5375 1.5319 1.0989 1.099 1.096 1.0959 1.096 1.0961 1.0949 1.0957 1.0949 1.0962 1.0956 1.5135 1.0942 1.0946 1.522 1.526 1.0972 1.0972 1.0963 1.0963 1.5202 1.0962 1.0963 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 9 9 25 1 1 2 11 11 11 12 12 27 1 1 1 10 10 29 10 10 10 13 13 31 12 12 12 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 7 6 7 7 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 2 8 8 12 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 115.5079 108.1595 111.1983 111.2005 108.4816 108.482 109.2351 115.716 109.2051 108.7228 108.6869 108.4096 105.6286 111.2955 111.1565 111.1865 107.6322 107.623 107.7693 111.0841 111.6846 111.1211 107.211 107.6593 107.8857 111.8632 111.0097 111.1456 106.9802 108.0221 107.6142 111.7523 110.4772 110.1451 107.1645 107.8153 109.3895 125.8598 108.8422 125.298 111.6782 109.4127 109.2126 110.2986 110.2459 105.8174 108.8531 109.1977 109.2725 110.1253 110.1036 109.2686 111.506 109.8837 109.8452 109.0437 109.241 107.2183 111.0125 110.9899 110.2682 108.3081 108.0695 108.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 4 4 25 25 26 26 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 2 8 10 29 30 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 26 9 25 26 9 25 26 1 2 1 2 1 2 1 29 30 1 29 30 1 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 -0.0024 -179.9336 179.9984 59.7411 -59.7259 -177.4085 59.612 -55.177 63.5763 -59.4032 -174.1922 -58.3915 178.629 63.84 -179.659 -59.6953 60.3688 -58.9369 61.0268 -178.9091 59.6159 179.5796 -60.3563 174.8954 -65.4624 55.0627 56.0733 175.7155 -63.7595 -62.002 57.6402 178.1652 67.5153 -173.0661 -53.3235 -173.661 -54.2424 65.5002 -55.5859 63.8327 -176.4247 177.1804 57.9598 -63.0019 -59.5674 -178.788 60.2503 54.7825 -64.4381 174.6003 178.781 -1.1506 -60.0574 120.011 57.6027 -122.329 -179.3487 -59.6661 60.8902 58.2462 177.9288 -61.5149 -57.1488 62.5338 -176.9098 178.2367 57.2092 -60.513 -59.8672 179.1053 61.3831 56.6321 -64.3954 177.8823 -60.3477 60.1689 179.9137 61.1686 -178.3148 -58.57 178.051 -61.4323 58.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6522 LenP2D= 21044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.82D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00235 0.00270 0.00285 0.00326 0.00405 0.00463 0.00487 0.00516 0.01028 0.02294 0.03463 0.03633 0.03730 0.03940 0.04432 0.04493 0.04733 0.04816 0.04920 0.05020 0.05078 0.05174 0.05360 0.05413 0.05438 0.05441 0.05501 0.05514 0.05559 0.05619 0.05689 0.05793 0.08282 0.08327 0.08831 0.09475 0.11058 0.12170 0.12207 0.12565 0.13238 0.13742 0.14601 0.14884 0.15966 0.15992 0.15996 0.16000 0.16000 0.16002 0.16005 0.16023 0.16067 0.16141 0.16211 0.16452 0.20497 0.21872 0.21916 0.22443 0.22793 0.23999 0.25769 0.26428 0.27893 0.28615 0.28949 0.29175 0.29301 0.29858 0.30230 0.30432 0.31285 0.33775 0.33806 0.33919 0.34014 0.34065 0.34093 0.34103 0.34109 0.34114 0.34134 0.34139 0.34151 0.34157 0.34175 0.34239 0.34246 0.34265 0.34297 0.34299 0.34447 0.34715 0.36063 0.40315 0.50253 0.88680 RFO step: Lambda=-2.10215164D-06. 1 2 3 0.00141168 0.00000175 0.00000000 0.00000339 0.00000334 0.00000334 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 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 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 2.64599 2.82336 2.36799 2.94858 2.93423 2.93420 2.93447 2.91401 2.09497 2.09181 2.09039 2.09097 2.09070 2.09088 2.08976 2.09151 2.08993 2.09063 2.09125 2.87316 2.09534 2.08615 2.88924 2.92406 2.09196 2.09194 2.08994 2.09046 2.91773 2.09527 2.09565 2.09013 2.08992 2.08825 2.02763 1.87752 1.93564 1.93755 1.90133 1.89858 1.91225 2.01677 1.89423 1.90424 1.89787 1.89275 1.85096 1.93626 1.93791 1.93658 1.88374 1.88491 1.88225 1.92982 1.95337 1.93760 1.87444 1.88135 1.88441 1.95555 1.92763 1.93743 1.87178 1.88671 1.88185 1.96303 1.92731 1.96324 1.86394 1.89005 1.85016 2.14174 1.92828 2.21298 1.95213 1.90450 1.90746 1.91580 1.91657 1.86529 1.86877 1.89393 1.89515 1.96115 1.95782 1.88518 1.95952 1.91139 1.91085 1.91177 1.91098 1.85648 1.93678 1.93584 1.94385 1.87954 1.88252 1.88277 -0.02656 3.09553 -3.11314 1.04932 -0.99570 3.14082 1.00452 -1.00495 1.06322 -1.07309 -3.08256 -1.06700 3.07988 1.07041 -3.13434 -1.03959 1.05350 -1.03491 1.05984 -3.13025 1.04868 -3.13976 -1.04667 3.05809 -1.13616 0.97079 0.99488 3.08381 -1.09242 -1.08018 1.00875 3.11570 1.15496 -3.04270 -0.95632 -3.06558 -0.98005 1.10633 -0.98882 1.09671 -3.10010 3.04886 0.96854 -1.09450 -1.09996 3.10291 1.03986 0.90535 -1.17497 3.04517 2.78609 -0.37600 -1.38017 1.74092 0.60556 -2.55653 3.13935 -1.06602 1.06197 1.01626 3.09408 -1.06112 -1.01772 1.06009 -3.09511 -3.11730 1.03821 -0.99101 -1.00073 -3.12840 1.12556 1.04502 -1.08264 -3.11187 -1.03668 1.05176 -3.13421 1.09077 -3.10397 -1.00675 3.12029 -1.07446 1.02276 -0.00003 0.00027 -0.00004 0.00004 0.00014 -0.00004 -0.00008 0.00029 0.00005 0.00013 0.00006 0.00006 0.00007 0.00003 0.00002 0.00005 0.00002 0.00003 0.00005 0.00006 -0.00010 0.00001 -0.00005 0.00005 0.00008 0.00005 0.00010 0.00002 -0.00001 0.00007 0.00003 0.00005 0.00008 0.00005 -0.00027 0.00000 0.00004 -0.00006 -0.00007 0.00004 0.00005 0.00004 0.00000 -0.00006 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00011 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00009 0.00001 0.00001 0.00006 0.00001 0.00001 -0.00015 0.00007 -0.00017 0.00004 0.00013 0.00011 0.00000 0.00026 -0.00026 -0.00019 0.00012 0.00003 0.00003 0.00006 -0.00004 0.00019 -0.00009 -0.00012 -0.00009 0.00010 0.00000 0.00013 -0.00005 -0.00004 -0.00004 -0.00002 0.00002 0.00003 0.00011 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00007 -0.00009 -0.00004 0.00007 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00006 0.00003 0.00004 -0.00003 -0.00014 -0.00004 -0.00013 -0.00002 0.00008 0.00018 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00007 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00023 -0.00057 -0.00021 -0.00012 -0.00016 -0.00003 0.00003 -0.00058 -0.00020 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00012 -0.00009 -0.00005 -0.00010 -0.00012 0.00010 -0.00015 0.00019 0.00013 -0.00019 -0.00008 -0.00013 -0.00020 -0.00008 -0.00002 -0.00012 -0.00014 -0.00015 -0.00012 -0.00012 0.00101 0.00025 0.00010 -0.00017 0.00039 -0.00022 -0.00035 -0.00029 0.00048 -0.00030 0.00011 0.00041 -0.00043 0.00013 0.00027 -0.00029 0.00001 -0.00002 -0.00009 0.00005 -0.00039 0.00016 -0.00006 0.00006 0.00018 0.00029 -0.00006 0.00014 -0.00015 -0.00017 -0.00007 0.00078 0.00103 -0.00050 0.00052 -0.00088 -0.00097 0.00032 -0.00069 0.00040 0.00052 0.00003 -0.00041 -0.00003 -0.00001 -0.00013 -0.00017 0.00077 0.00009 -0.00018 -0.00064 0.00018 -0.00022 0.00002 0.00018 -0.00002 -0.00007 0.00013 -0.00013 -0.00012 -0.00002 0.00014 0.00008 0.00007 0.00183 0.00230 -0.01073 -0.01085 -0.01154 0.00074 0.00043 0.00084 0.00005 -0.00026 0.00015 0.00054 0.00023 0.00063 0.00106 0.00133 0.00119 0.00155 0.00182 0.00169 0.00123 0.00150 0.00137 0.00132 0.00102 0.00110 0.00070 0.00040 0.00049 0.00094 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1.95332 1.93759 1.87447 1.88137 1.88446 1.95547 1.92766 1.93743 1.87188 1.88663 1.88189 1.96297 1.92754 1.96282 1.86416 1.88994 1.85034 2.14173 1.92845 2.21284 1.95206 1.90465 1.90738 1.91583 1.91654 1.86529 1.86895 1.89384 1.89506 1.96102 1.95796 1.88517 1.95962 1.91130 1.91085 1.91173 1.91101 1.85646 1.93680 1.93595 1.94384 1.87949 1.88248 1.88274 -0.02609 3.09652 -3.11479 1.04777 -0.99714 3.13924 1.00287 -1.00660 1.06162 -1.07475 -3.08422 -1.06867 3.07814 1.06867 -3.13511 -1.04042 1.05275 -1.03560 1.05910 -3.13092 1.04810 -3.14039 -1.04722 3.05801 -1.13626 0.97071 0.99479 3.08371 -1.09251 -1.08033 1.00859 3.11556 1.15451 -3.04305 -0.95660 -3.06615 -0.98053 1.10592 -0.98935 1.09627 -3.10046 3.04925 0.96854 -1.09462 -1.09945 3.10302 1.03986 0.90596 -1.17475 3.04528 2.78817 -0.37336 -1.37769 1.74396 0.60831 -2.55322 3.13967 -1.06577 1.06220 1.01647 3.09422 -1.06099 -1.01755 1.06019 -3.09501 -3.11858 1.03698 -0.99218 -1.00183 -3.12946 1.12457 1.04392 -1.08371 -3.11287 -1.03688 1.05159 -3.13436 1.09051 -3.10421 -1.00698 3.11999 -1.07472 1.02251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000073 0.004230 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353970e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 12 12 12 13 13 13 9 11 9 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 24 9 25 26 11 12 27 28 29 30 13 31 32 33 34 35 1.4002 1.4941 1.2531 1.5603 1.5527 1.5527 1.5529 1.542 1.1086 1.1069 1.1062 1.1065 1.1063 1.1064 1.1059 1.1068 1.1059 1.1063 1.1066 1.5204 1.1088 1.1039 1.5289 1.5473 1.107 1.107 1.1059 1.1062 1.544 1.1088 1.109 1.106 1.1059 1.1051 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 9 9 25 1 1 2 11 11 11 12 12 27 1 1 1 10 10 29 10 10 10 13 13 31 12 12 12 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 7 6 7 7 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 2 8 8 12 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 116.1747 107.5737 110.9037 111.0133 108.9384 108.7807 109.5636 115.5527 108.5315 109.105 108.74 108.4468 106.052 110.9394 111.0342 110.9578 107.9301 107.9976 107.8451 110.5704 111.92 111.0165 107.3974 107.7936 107.9686 112.0447 110.4453 111.0063 107.2452 108.1007 107.8219 112.4732 110.4267 112.4852 106.796 108.2918 106.0063 122.7126 110.4821 126.7945 111.849 109.1195 109.2892 109.7671 109.8116 106.8734 107.0729 108.5144 108.5843 112.3657 112.175 108.013 112.2722 109.5145 109.4836 109.5361 109.4913 106.3685 110.9695 110.9157 111.3745 107.6895 107.8603 107.875 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 4 4 25 25 26 26 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 2 8 10 29 30 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 26 9 25 26 9 25 26 1 2 1 2 1 2 1 29 30 1 29 30 1 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 -1.5215 177.3608 -178.3696 60.1215 -57.0494 179.9559 57.5548 -57.5794 60.9178 -61.4834 -176.6175 -61.1346 176.4642 61.33 -179.5845 -59.5643 60.361 -59.2958 60.7245 -179.3502 60.0847 -179.895 -59.9698 175.2156 -65.0973 55.6221 57.0023 176.6893 -62.5912 -61.8898 57.7972 178.5166 66.1741 -174.3336 -54.7931 -175.645 -56.1528 63.3878 -56.6555 62.8368 -177.6226 174.6866 55.4933 -62.7103 -63.0233 177.7835 59.5798 51.8725 -67.3207 174.4757 159.631 -21.5435 -79.0782 99.7474 34.6962 -146.4782 179.8717 -61.0783 60.8463 58.2274 177.2774 -60.798 -58.3113 60.7387 -177.3367 -178.6083 59.4853 -56.7805 -57.3377 -179.2441 64.4901 59.8755 -62.031 -178.2968 -59.3974 60.2616 -179.5768 62.4968 -177.8443 -57.6826 178.7793 -61.5618 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306997 0.000000 4.953632 4.367330 0.000000 3.706668 2.820302 1.551672 0.000000 6.198094 5.128316 1.541407 2.504889 0.000000 5.338392 5.132854 1.537524 2.548924 2.498492 0.000000 5.266129 5.059044 1.537454 2.548901 2.498442 2.507045 0.000000 2.343878 2.434514 2.610991 1.531912 3.919376 3.144018 3.093845 0.000000 1.366469 1.223319 3.937934 2.521091 5.018728 4.534549 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3.803743 4.376404 1.791163 1.788299 0.000000 2.784267 3.034711 2.859139 2.191067 4.270458 3.465082 2.773764 1.108806 2.124946 5.045186 4.136419 6.464201 7.534197 3.095803 2.556560 5.007075 4.790323 4.461706 4.349704 3.049777 4.048323 2.232739 3.810871 2.976714 0.000000 2.472465 3.272637 2.942876 2.213283 4.332989 2.861833 3.580813 1.103944 2.141010 4.693943 3.943890 6.188303 7.177016 2.538187 3.103567 5.084696 4.497596 4.847274 3.904117 2.322947 3.034472 3.187069 4.479645 4.136080 1.767256 0.000000 2.643908 4.629849 7.427143 6.304705 8.772638 7.544461 7.591187 4.838893 3.964479 1.107020 2.161444 2.185955 2.793707 6.570004 6.595253 9.625741 8.940970 8.970517 8.526284 6.804278 7.676579 6.869661 8.576209 7.740108 4.833696 4.710370 0.000000 2.647213 4.647602 7.382146 6.206362 8.630751 7.296178 7.890120 4.877941 3.983857 1.107005 2.163621 2.186517 2.814459 6.176433 6.654534 9.511763 8.584935 8.950031 8.317744 6.624772 7.173894 7.295562 8.864990 8.172635 5.242627 4.522877 1.778303 0.000000 2.122431 2.708926 6.556058 5.085037 7.514409 6.918930 7.204735 4.133728 2.726110 2.201715 1.105948 2.840189 4.281514 4.935026 5.198943 8.542593 7.393163 7.588752 8.021546 6.584561 6.742196 6.904651 8.278618 7.226819 4.707983 4.289198 3.102267 2.540534 0.000000 2.123539 2.687000 6.613367 5.212259 7.684727 7.187267 6.880098 4.093600 2.705126 2.199561 1.106226 2.835609 4.262728 5.429128 5.129934 8.676638 7.812945 7.620223 8.244192 6.770957 7.283261 6.455564 7.972544 6.737189 4.250772 4.492660 2.535660 3.102500 1.789834 0.000000 4.147954 5.249478 9.030568 7.625421 10.087196 9.232280 9.569315 6.493126 5.175976 2.184001 2.789940 1.108769 2.181336 7.501269 7.777048 11.086502 9.968464 10.194856 10.313538 8.727055 9.049113 9.103412 10.629036 9.619791 6.892216 6.459304 3.099778 2.532475 2.629022 3.179024 0.000000 4.133036 5.206475 9.052434 7.687466 10.190390 9.419838 9.311177 6.449738 5.141664 2.183749 2.768139 1.108968 2.180906 7.809139 7.704077 11.167676 10.257315 10.191331 10.473639 8.857968 9.441940 8.756180 10.377501 9.238739 6.574682 6.583083 2.547884 3.099935 3.149657 2.600233 1.775446 0.000000 5.149781 6.975588 9.990402 8.809701 11.250544 9.869007 10.415848 7.458213 6.483672 2.827250 4.253798 2.197625 1.106049 8.774216 9.192487 12.131351 11.195252 11.541626 10.861562 9.135074 9.737304 9.744152 11.382449 10.659936 7.710977 7.112115 3.143297 2.622981 4.508912 4.827393 2.549634 3.107062 0.000000 5.144305 6.945932 10.018020 8.870211 11.350440 10.054884 10.186029 7.427664 6.461494 2.833194 4.242871 2.196861 1.105940 9.046191 9.135587 12.213432 11.460977 11.544224 11.024241 9.271109 10.114205 9.427747 11.155291 10.322422 7.434889 7.234224 2.607089 3.185365 4.834236 4.466831 3.106563 2.542089 1.786007 0.000000 5.946677 7.423251 10.948551 9.659537 12.159200 11.039841 11.284483 8.340188 7.172398 3.531758 4.743478 2.201990 1.105057 9.676194 9.858104 13.097465 12.144398 12.305237 12.067275 10.360178 10.962640 10.638281 12.304222 11.368867 8.517757 8.200209 3.814324 3.826073 4.972113 4.957657 2.524283 2.529478 1.787237 1.787315 0.000000 2.2479771 0.2089968 0.2014669 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= 167 167 167 167 167 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6482 LenP2D= 20884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.98D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.621602025877 -581.663433977919 -0.041831952042 -581.921488990242 -0.258055012324 -581.007858675111 0.913630315132 -581.948421690911 -0.940563015801 -582.045697448597 -0.097275757686 -582.047064749868 -0.001367301271 -582.047192315896 -0.000127566028 -582.047207372001 -0.000015056105 -582.047321999057 -0.000114627056 -582.047322127917 -0.000000128859 -582.047322155324 -0.000000027407 -582.047322259043 -0.000000103719 -582.047322276462 -0.000000017419 -582.047322276648 -0.000000000186 -582.047322276676 -0.000000000028 -582.047322276669 0.000000000007 -582.047322277 17 5.797668037706e+02 -2.978263616596e+03 1.005133281156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57173211e-01 6.27363692e-01 5.26614273e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003156643 0.018427450 0.000163813 0.008553873 -0.043013677 0.000256800 -0.001453365 -0.000477743 -0.000431752 -0.001941432 0.000592887 0.001685924 0.000886974 -0.001361722 -0.000101374 0.001352534 0.000701045 -0.001399631 0.000805920 0.000885541 0.001429348 -0.006517202 -0.007577374 -0.000879458 -0.028506683 0.033898089 -0.001270363 -0.006471072 0.000541051 -0.000289386 0.027530657 -0.004941878 0.000515118 -0.001547662 0.001442153 -0.000046248 0.005648394 -0.000376198 0.000281561 -0.000828647 -0.003126674 -0.004803963 -0.000434582 -0.003721609 0.004339126 -0.005574831 0.003886117 0.000134513 0.000279240 -0.004288677 -0.005636393 0.000552574 -0.004384902 0.005432897 -0.005961311 0.002721985 0.000552877 0.005244912 0.005206989 -0.000489094 0.000445810 -0.003822652 -0.006122889 0.005185188 0.005028621 0.000277144 -0.006110818 0.002383425 -0.000090708 0.001107219 -0.004014614 0.006065875 0.000807206 0.007913353 0.003078827 0.001887093 0.007991218 -0.002354456 -0.000200835 0.003157583 0.006222010 -0.000112597 0.003250156 -0.006259822 0.000373288 -0.006936703 -0.003776187 0.000192306 -0.007053409 0.003727910 -0.000284793 -0.006056396 -0.005496347 0.000098445 -0.005761034 0.005577508 0.000171176 0.004850174 -0.005440870 0.000409182 0.005111379 0.005176733 0.007570482 -0.001073952 -0.000029041 0.043013677 0.007805044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.048489899847 -582.055416522537 -0.006926622690 -582.055439070062 -0.000022547525 -582.055441139014 -0.000002068951 -582.055451150239 -0.000010011226 -582.055531740878 -0.000080590639 -582.055532072505 -0.000000331627 -582.055531913723 0.000000158781 -582.055532166340 -0.000000252617 -582.055532179009 -0.000000012669 -582.055532179540 -0.000000000531 -582.055532179579 -0.000000000039 -582.055532179596 -0.000000000017 -582.055532180 13 5.789924051403e+02 -2.956336204142e+03 9.947196830948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797841 -18.753821 -10.021123 -9.948714 -9.911049 -9.906678 -9.898874 -9.897231 -9.889198 -9.885559 -9.878933 -9.878622 -9.876953 -0.998903 -0.921829 -0.746742 -0.728042 -0.694249 -0.659212 -0.611877 -0.611048 -0.596117 -0.562058 -0.524813 -0.495688 -0.470642 -0.440800 -0.438257 -0.419435 -0.401715 -0.395204 -0.391834 -0.382898 -0.379739 -0.370358 -0.353205 -0.351086 -0.342241 -0.327632 -0.316865 -0.314278 -0.311833 -0.308253 -0.297994 -0.296828 -0.291941 -0.285656 -0.273395 -0.272819 -0.271071 -0.250185 -0.220416 -0.038809 0.052953 0.073700 0.085340 0.088827 0.104131 0.113686 0.114946 0.123611 0.127884 0.131751 0.140219 0.143288 0.144389 0.150329 0.152639 0.160747 0.170261 0.172459 0.174330 0.174823 0.182945 0.186585 0.188462 0.192250 0.196938 0.202470 0.206737 0.228779 0.233270 0.237202 0.243516 0.250802 0.257289 0.261134 0.267177 0.279652 0.282581 0.289405 0.294532 0.298075 0.302839 0.311165 0.316278 0.334175 0.338493 0.354028 0.358687 0.362713 0.375458 0.388042 0.390968 0.400356 0.406752 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-0.21595 0.07756 -0.61518 -0.09159 0.61620 -0.20310 0.16899 -0.87669 0.26313 0.10639 0.29300 0.06443 0.07230 -0.77440 -0.27474 -0.06176 -0.04366 0.24543 -0.82689 0.13345 -0.59099 -0.37414 -0.36307 -0.04908 -0.23041 -0.01621 0.10213 0.02488 -0.03247 -0.00607 0.24503 0.23042 0.43195 -0.11633 -0.02128 -0.92635 -0.18347 -0.80042 0.54603 0.04132 0.06373 -0.13346 -0.00001 0.45086 -0.33529 0.09518 0.04636 0.05075 -0.08553 0.25532 1.98810 -0.14434 -0.03551 -0.00614 -0.11948 0.02079 -0.15797 -1.55685 -0.87959 -0.05876 0.18660 0.05289 -0.02765 -0.04180 0.09979 0.04284 -0.06636 -0.06718 0.01162 0.16620 0.00594 -0.08388 0.01166 0.04630 -0.06721 -0.07724 0.00667 -0.00754 -0.05434 0.00198 -0.00248 0.00826 -0.00760 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85925 0.95262 0.89924 0.97346 1.18771 1.24932 0.15715 0.39657 0.45963 1.13253 0.85916 0.97651 0.85556 1.31075 1.04945 1.01672 0.44825 0.21955 0.37235 1.17441 0.81408 0.72629 0.47593 0.85148 0.84997 0.84887 0.00133 -0.03327 -0.03955 1.17431 0.81419 0.72288 0.64058 0.84278 0.88372 0.92695 0.04124 0.11919 0.23222 1.17428 0.81425 0.72511 0.70499 0.88555 0.89469 0.91603 0.18204 0.18935 0.23332 1.17427 0.81428 0.72430 0.70829 0.91646 0.89412 0.88851 0.23188 0.19461 0.18421 1.17427 0.81428 0.72421 0.70947 0.91442 0.90719 0.87753 0.23150 0.21900 0.15965 1.17422 0.81412 0.72280 0.66752 0.85898 0.89942 0.93391 0.08350 0.16660 0.22973 1.17468 0.81391 0.80650 0.25789 0.85528 0.85073 0.71539 0.04317 0.06921 0.16980 1.17428 0.81424 0.72593 0.61086 0.85616 0.88241 0.92853 0.04978 0.12668 0.19861 1.17444 0.81415 0.74824 0.61829 0.71587 0.88976 0.97022 0.01818 0.10943 0.20353 1.17430 0.81432 0.72393 0.60755 0.84849 0.88427 0.91893 0.05773 0.13507 0.18136 1.17426 0.81437 0.72515 0.68501 0.89161 0.89175 0.91726 0.17888 0.18265 0.22582 0.51324 0.28215 0.51151 0.26299 0.51120 0.27969 0.51112 0.27813 0.51100 0.27619 0.51075 0.27909 0.51298 0.27136 0.51097 0.27792 0.51281 0.27778 0.51067 0.27811 0.51076 0.27473 0.50703 0.24479 0.50954 0.23569 0.51182 0.28235 0.51189 0.28069 0.51297 0.26615 0.51275 0.26729 0.51367 0.28889 0.51359 0.29025 0.51070 0.27750 0.51075 0.27744 0.51115 0.27038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267369 -0.240851 0.330454 -0.398062 -0.719612 -0.730933 -0.731527 -0.550794 0.243440 -0.367484 -0.262109 -0.345956 -0.686744 0.204612 0.225500 0.209105 0.210751 0.212817 0.210159 0.215654 0.211110 0.209405 0.211216 0.214510 0.248177 0.254768 0.205826 0.207417 0.220883 0.219961 0.197442 0.196155 0.211795 0.211807 0.218477 0.00000 2.84027945e-01 6.38605026e-01 -1.46953893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7219 1.6232 -0.3735 1.8153 -71.7868 -88.9214 -81.6143 -1.7653 0.1074 2.2818 8.9874 -8.1472 -0.8402 -1.7653 0.1074 2.2818 33.6694 -0.1360 -10.8133 2.3020 -7.9549 -0.9998 5.8455 -5.7085 -7.0323 1.2451 -6639.6456 -538.4550 -321.8031 -64.5409 29.8568 1.6223 40.5986 30.0989 27.7534 -1222.2178 -1184.8813 -138.6297 8.9037 6.0608 11.2995 0 -582.0555322 4.116E-9 1.153E-4 6.6818799,-6.0572421,-0.6246378,-1.312487,0.0798639,1.6964747 C01 [X(C11H22O2)] 0.2840279 0.638605 -0.1469539 @ -0.000279222 0.000087584 -0.000078404 -0.000119322 0.000017925 -0.000073919 0.000082823 0.000362490 0.000086948 -0.000120579 -0.000181790 -0.000209873 0.000064931 -0.000071467 -0.000046644 -0.000055256 -0.000023420 0.000007097 -0.000074069 -0.000052265 -0.000036004 0.000253583 0.000480312 0.000368192 0.000243489 0.000040273 0.000135254 -0.000136929 -0.000099506 0.000008366 0.000435927 -0.000002345 0.000105820 0.000040037 0.000068621 0.000010955 -0.000122603 -0.000152971 0.000004955 -0.000009722 -0.000007100 -0.000050821 -0.000035209 -0.000038791 0.000136478 -0.000050287 0.000031911 0.000019729 -0.000012162 -0.000012834 -0.000070766 -0.000056391 -0.000086133 0.000015257 -0.000034841 -0.000005738 -0.000003831 0.000019292 0.000003342 0.000026689 0.000013765 -0.000038067 -0.000039303 0.000086402 -0.000054620 -0.000014937 -0.000032769 -0.000000300 -0.000009923 0.000017577 -0.000033589 0.000032695 -0.000019658 -0.000151381 -0.000031989 -0.000128261 -0.000170418 -0.000203251 0.000024903 0.000082211 0.000037137 0.000004959 0.000047028 -0.000036495 -0.000027169 -0.000045022 -0.000094198 -0.000095250 -0.000058845 0.000004360 -0.000028730 -0.000063784 -0.000027040 0.000016206 -0.000001782 0.000035225 0.000030323 0.000034791 -0.000034905 0.000052560 0.000098953 0.000017394 0.000051652 -0.000003275 0.000009752 164.11649999999997 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000106418 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1539.inp" -scrdir="/scratch/" chk=000106418-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 000106418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000142 0.084300 0.029006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.794605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.5685710698 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329633 0.000000 5.009735 4.456884 0.000000 3.743557 2.925613 1.560323 0.000000 6.241555 5.240188 1.552727 2.511690 0.000000 5.287959 5.306310 1.552714 2.564057 2.527219 0.000000 5.446856 5.017024 1.552854 2.565857 2.524846 2.537130 0.000000 2.400427 2.482760 2.624523 1.542028 3.937568 3.131002 3.135407 0.000000 1.400196 1.253085 3.963959 2.545955 5.051130 4.554727 4.485607 1.520410 0.000000 2.431271 4.246386 7.419602 6.166411 8.661392 7.548637 7.789895 4.813982 3.734084 0.000000 1.494059 2.751578 6.367072 4.981796 7.486010 6.727329 6.806243 3.789003 2.457304 1.528919 0.000000 3.830646 5.225268 8.834769 7.499952 10.003493 9.033663 9.213215 6.227952 4.993431 1.547347 2.548091 0.000000 4.997560 6.665799 9.969248 8.731642 11.222843 10.010367 10.294077 7.369527 6.285330 2.566937 3.925253 1.543995 0.000000 3.939859 3.039998 2.182468 1.108609 2.701484 2.799562 3.513711 2.169171 2.808053 6.256832 5.059607 7.528520 8.779720 0.000000 4.075416 2.660140 2.188728 1.106936 2.709987 3.515798 2.808589 2.164112 2.715296 6.447076 5.119070 7.665552 8.992952 1.770018 0.000000 7.161998 6.299961 2.205059 3.493693 1.106186 2.772560 2.776050 4.801188 6.032705 9.578438 8.465976 10.963858 12.133088 3.726517 3.739233 0.000000 6.342409 5.293607 2.206494 2.753910 1.106493 2.785916 3.502325 4.215089 5.174680 8.701751 7.516654 9.999240 11.232854 2.474181 3.052143 1.789301 0.000000 6.439464 5.097865 2.205415 2.759405 1.106348 3.503296 2.775445 4.219237 5.136294 8.853293 7.570821 10.117870 11.414988 3.055868 2.490293 1.789950 1.788466 0.000000 6.349426 6.356211 2.200549 3.528191 2.748277 1.106448 2.800801 4.166695 5.624809 8.586883 7.804557 10.088415 11.022989 3.786050 4.360327 2.531101 3.100461 3.772868 0.000000 4.781907 5.259438 2.217169 2.877432 3.509452 1.105853 2.787711 2.859164 4.303141 6.910310 6.262955 8.435144 9.300488 3.246428 3.888761 3.784424 3.822921 4.381079 1.782927 0.000000 5.351645 5.337367 2.206473 2.788061 2.801340 1.106780 3.511389 3.428692 4.652323 7.534200 6.711765 8.972384 9.958017 2.568277 3.790942 3.156649 2.603725 3.820451 1.788193 1.789701 0.000000 4.974141 4.979950 2.218925 2.890344 3.508177 2.780676 1.105943 2.877520 4.244676 7.190862 6.364550 8.644784 9.623035 3.898116 3.266440 3.782118 4.382449 3.818422 3.135886 2.573346 3.803379 0.000000 6.490910 6.108349 2.198976 3.527784 2.736385 2.806819 1.106317 4.173662 5.569240 8.811830 7.878331 10.259341 11.295526 4.353341 3.790687 2.524890 3.766536 3.074326 2.616106 3.159275 3.827353 1.781152 0.000000 5.605558 4.818504 2.206365 2.783728 2.804915 3.510930 1.106643 3.423223 4.521626 7.931582 6.833094 9.266893 10.429749 3.786269 2.572650 3.172914 3.820003 2.599098 3.826803 3.803743 4.376404 1.791162 1.788298 0.000000 2.784268 3.034712 2.859140 2.191067 4.270458 3.465081 2.773763 1.108806 2.124946 5.045186 4.136420 6.464202 7.534198 3.095803 2.556560 5.007075 4.790323 4.461706 4.349703 3.049776 4.048323 2.232739 3.810871 2.976714 0.000000 2.472465 3.272636 2.942876 2.213283 4.332989 2.861833 3.580813 1.103943 2.141009 4.693943 3.943890 6.188303 7.177016 2.538187 3.103566 5.084696 4.497596 4.847274 3.904117 2.322947 3.034472 3.187069 4.479645 4.136079 1.767256 0.000000 2.643908 4.629849 7.427143 6.304705 8.772638 7.544461 7.591186 4.838893 3.964479 1.107020 2.161444 2.185956 2.793707 6.570004 6.595253 9.625741 8.940970 8.970517 8.526284 6.804277 7.676578 6.869661 8.576209 7.740107 4.833696 4.710369 0.000000 2.647213 4.647602 7.382147 6.206363 8.630752 7.296178 7.890120 4.877942 3.983857 1.107004 2.163621 2.186517 2.814459 6.176434 6.654533 9.511763 8.584936 8.950032 8.317744 6.624772 7.173895 7.295563 8.864990 8.172635 5.242628 4.522878 1.778302 0.000000 2.122431 2.708925 6.556058 5.085037 7.514409 6.918931 7.204734 4.133728 2.726111 2.201715 1.105948 2.840189 4.281515 4.935026 5.198942 8.542592 7.393163 7.588752 8.021546 6.584560 6.742196 6.904651 8.278619 7.226819 4.707983 4.289198 3.102268 2.540534 0.000000 2.123539 2.687000 6.613368 5.212259 7.684727 7.187268 6.880098 4.093601 2.705127 2.199561 1.106226 2.835609 4.262729 5.429128 5.129934 8.676639 7.812945 7.620223 8.244193 6.770957 7.283261 6.455565 7.972544 6.737189 4.250773 4.492660 2.535660 3.102500 1.789834 0.000000 4.147953 5.249478 9.030569 7.625421 10.087196 9.232281 9.569315 6.493126 5.175976 2.184001 2.789940 1.108769 2.181337 7.501270 7.777048 11.086501 9.968464 10.194856 10.313538 8.727054 9.049113 9.103412 10.629037 9.619791 6.892216 6.459304 3.099778 2.532475 2.629022 3.179024 0.000000 4.133035 5.206475 9.052435 7.687466 10.190389 9.419838 9.311177 6.449738 5.141664 2.183749 2.768138 1.108967 2.180907 7.809139 7.704076 11.167676 10.257315 10.191331 10.473639 8.857968 9.441939 8.756180 10.377501 9.238739 6.574682 6.583082 2.547884 3.099934 3.149657 2.600232 1.775446 0.000000 5.149781 6.975587 9.990402 8.809701 11.250544 9.869007 10.415847 7.458213 6.483672 2.827250 4.253797 2.197626 1.106049 8.774216 9.192486 12.131351 11.195252 11.541626 10.861561 9.135073 9.737303 9.744152 11.382449 10.659936 7.710977 7.112115 3.143297 2.622981 4.508912 4.827393 2.549634 3.107062 0.000000 5.144305 6.945932 10.018021 8.870212 11.350440 10.054884 10.186029 7.427665 6.461495 2.833194 4.242871 2.196862 1.105939 9.046192 9.135587 12.213433 11.460978 11.544224 11.024242 9.271109 10.114205 9.427747 11.155291 10.322422 7.434890 7.234224 2.607090 3.185365 4.834236 4.466832 3.106563 2.542089 1.786008 0.000000 5.946677 7.423251 10.948551 9.659538 12.159199 11.039841 11.284482 8.340189 7.172398 3.531758 4.743477 2.201990 1.105057 9.676194 9.858104 13.097465 12.144398 12.305237 12.067275 10.360178 10.962640 10.638281 12.304223 11.368867 8.517757 8.200209 3.814324 3.826072 4.972113 4.957657 2.524283 2.529478 1.787237 1.787315 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,5,6,7,12,10,8,4,11,9,3,2,1/E:(2,3,4)/CRV:10.3,12.1/rA:35OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;;s1s10;s10;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2479771 0.2089968 0.2014669 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6482 LenP2D= 20884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.98D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.647673519045 -581.787209870713 -0.139536351667 -581.879845634918 -0.092635764206 -581.096527996551 0.783317638367 -581.981947012891 -0.885419016340 -582.044018261137 -0.062071248246 -582.054734093248 -0.010715832110 -582.055415067263 -0.000680974015 -582.055455985153 -0.000040917890 -582.055429412587 0.000026572566 -582.055429329481 0.000000083106 -582.055429572853 -0.000000243371 -582.055429646845 -0.000000073992 -582.055429668517 -0.000000021672 -582.055429669772 -0.000000001254 -582.055429669805 -0.000000000034 -582.055429669799 0.000000000007 -582.055429670 17 5.789928343140e+02 -2.956336642522e+03 9.947198074680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597703. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.24D+02 4.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 5.03D+01 1.82D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.22D-01 3.82D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 5.27D-05 6.54D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 3.03D-09 4.47D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 9.26D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.593 2.610 115.847 0.346 -0.656 104.074 202.861 5.570 208.868 1.522 -1.908 170.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.200S 2017-07-31T13:46:50.000+02:00 -18.79784 -18.75381 -10.02112 -9.94872 -9.91103 -9.90667 -9.89888 -9.89724 -9.88917 -9.88556 -9.87893 -9.87861 -9.87695 -0.99890 -0.92183 -0.74673 -0.72804 -0.69425 -0.65921 -0.61187 -0.61105 -0.59612 -0.56206 -0.52482 -0.49569 -0.47064 -0.44080 -0.43825 -0.41943 -0.40171 -0.39520 -0.39183 -0.38290 -0.37974 -0.37036 -0.35321 -0.35108 -0.34224 -0.32763 -0.31687 -0.31428 -0.31183 -0.30825 -0.29799 -0.29683 -0.29194 -0.28566 -0.27339 -0.27282 -0.27107 -0.25019 -0.22041 -0.03881 0.05295 0.07371 0.08534 0.08882 0.10413 0.11369 0.11496 0.12362 0.12788 0.13176 0.14023 0.14330 0.14439 0.15033 0.15264 0.16075 0.17029 0.17246 0.17433 0.17482 0.18294 0.18659 0.18847 0.19226 0.19695 0.20247 0.20674 0.22878 0.23327 0.23720 0.24351 0.25080 0.25729 0.26110 0.26718 0.27964 0.28258 0.28940 0.29453 0.29807 0.30284 0.31116 0.31627 0.33418 0.33849 0.35403 0.35870 0.36273 0.37546 0.38805 0.39098 0.40036 0.40675 0.42780 0.42935 0.44397 0.46953 0.48545 0.48904 0.49799 0.50681 0.52218 0.52812 0.54242 0.56193 0.60339 0.66022 0.69884 0.72537 0.76171 0.79612 0.83039 0.84242 0.84879 0.88466 0.92047 0.93370 0.95576 0.95705 0.96614 0.97853 0.98384 1.00643 1.01233 1.02112 1.04567 1.06443 1.07145 1.07995 1.09501 1.09842 1.11866 1.12784 1.13416 1.13790 1.17567 1.17968 1.18980 1.23404 1.24594 1.28196 1.29367 1.30966 1.32423 1.41105 1.47389 1.65505 1.74961 22.40664 22.48241 22.51526 22.57128 22.62880 22.63668 22.64131 22.64992 22.65830 22.67728 22.69529 41.51297 41.55253 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267369 -0.240891 0.330810 -0.397891 -0.719678 -0.731061 -0.731500 -0.550748 0.243522 -0.367444 -0.262199 -0.345990 -0.686743 0.204532 0.225426 0.209098 0.210747 0.212831 0.210162 0.215622 0.211061 0.209369 0.211200 0.214471 0.248132 0.254721 0.205825 0.207416 0.220894 0.219964 0.197450 0.196167 0.211801 0.211813 0.218481 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 C C C C C C C C C C C -0.267369 -0.240891 0.330810 0.032067 -0.087002 -0.094216 -0.096459 -0.047896 0.243522 0.045798 0.178659 0.047627 -0.044649 0.00000 -2.85691515e-01 -6.53415605e-01 4.04313208e-02 1.63592555e+02 2.60996195e+00 1.15846570e+02 3.45747018e-01 -6.55837365e-01 1.04073750e+02 -22.8059 -17.5109 -12.9784 -7.8240 0.0002 0.0005 0.0009 20.8378 32.4139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6697 17.9118 31.9314 47.0898 71.7040 73.4910 101.8815 126.4292 179.1464 189.9878 194.4677 229.2370 236.6404 241.8591 253.1766 264.3783 319.4981 336.2051 390.7150 398.3439 411.8687 460.5744 489.8234 566.4053 670.5958 737.6400 740.8375 763.0123 795.0215 854.8339 906.8487 916.9250 920.1743 928.6329 930.2984 935.4441 937.3517 955.0217 1015.7362 1039.8335 1047.1368 1077.9336 1081.6228 1114.5403 1124.0849 1146.3837 1154.5076 1203.7953 1211.1555 1238.8372 1254.2117 1268.8976 1271.2531 1285.6695 1285.6845 1311.1587 1342.9321 1354.3938 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