Gaussian 09 GINC-KIMIK2119 CBGUSER 000150742 EM64L-G09RevD.01 2-Sep-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 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19016.inp" -scrdir="/scratch/" chk=000150742.chk nprocshared=8 mem=21GB #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 000150742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 3 4 6 5 7 8 11 8 12 9 15 10 16 13 17 14 18 13 23 14 24 25 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.2115 1.4765 1.4104 1.412 1.4105 1.4121 1.4693 1.3785 1.4693 1.3783 1.4281 1.4129 1.4281 1.4129 1.4102 1.4044 1.4103 1.4043 1.3875 1.0834 1.3875 1.0835 1.0889 1.0888 1.397 1.0849 1.3969 1.0851 1.3919 1.0887 1.3919 1.0886 1.3865 1.0861 1.3866 1.0862 1.0858 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 8 3 3 8 2 2 9 3 3 10 1 1 4 6 6 13 7 7 14 4 4 13 5 5 14 9 9 11 10 10 12 6 6 19 7 7 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 6 6 5 7 7 8 11 11 8 12 12 9 15 15 10 16 16 4 5 5 13 17 17 14 18 18 13 23 23 14 24 24 11 25 25 12 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 107.7842 134.5443 117.4267 107.791 134.5403 117.4254 108.386 124.871 126.627 108.3782 124.8645 126.6425 117.8663 125.1949 116.825 117.8711 125.1942 116.8217 126.7811 126.7743 106.4446 120.7826 120.0794 119.0952 120.781 120.0821 119.0945 116.826 122.1034 121.0684 116.8411 122.0922 121.0644 121.1368 120.3338 118.3987 121.1309 120.3342 118.4056 122.0335 121.0107 116.8952 122.0357 121.0088 116.8948 121.0862 120.5344 118.3577 121.0856 120.5361 118.3565 120.0033 119.8993 120.0926 120.0059 119.9021 120.0871 119.6299 120.1227 120.2099 119.6274 120.1247 120.2111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 8 8 3 3 12 12 3 3 8 8 2 2 15 15 2 2 9 9 3 3 16 16 3 3 10 10 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 4 4 23 23 5 5 24 24 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 15 15 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 7 5 7 8 11 8 11 9 15 9 15 8 12 8 12 10 16 10 16 1 5 1 5 13 23 13 23 1 4 1 4 14 24 14 24 13 17 13 17 19 27 19 27 14 18 14 18 20 28 20 28 11 25 11 25 21 29 21 29 12 26 12 26 22 30 22 30 9 25 9 25 10 26 10 26 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 -11.5301 162.432 162.4126 -23.6253 9.1948 -174.5072 -165.9447 10.3533 174.9564 -9.0571 -11.5437 164.4429 9.177 -174.5043 -165.9777 10.341 174.9566 -9.0436 -11.5224 164.4775 176.3921 -3.6392 0.1767 -179.8545 -1.929 178.6009 173.6924 -5.7777 176.3581 -3.6106 0.1228 -179.846 -1.9417 178.5961 173.7031 -5.7591 5.3859 -177.0166 -170.9393 6.6582 178.0612 -4.8577 -5.9147 171.1665 5.3786 -177.0111 -170.9589 6.6514 178.049 -4.8734 -5.9134 171.1642 3.1694 178.9463 -174.4513 1.3256 -3.199 178.5244 174.4389 -3.8377 3.151 178.9517 -174.4826 1.3181 -3.2023 178.5249 174.4482 -3.8246 -4.933 179.2105 174.5431 -1.3135 -4.9053 179.2151 174.5628 -1.3168 1.5408 -179.2508 -175.6542 3.5541 1.5551 -179.2503 -175.6365 3.5582 -1.3945 -179.1698 176.9187 -0.8566 -1.3756 -179.1735 176.9338 -0.8641 2.2492 -179.9774 -176.9576 0.8158 2.2251 -179.9789 -176.968 0.8279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10975 LenP2D= 36233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.92D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01172 0.01501 0.01603 0.01820 0.01833 0.01862 0.01896 0.01915 0.01924 0.01935 0.01939 0.01947 0.02007 0.02029 0.02068 0.02073 0.02095 0.02111 0.02114 0.02132 0.02174 0.02191 0.02203 0.02210 0.02217 0.02222 0.02236 0.02263 0.02315 0.02334 0.05571 0.12932 0.15968 0.15978 0.15984 0.15985 0.15992 0.15993 0.15999 0.16000 0.16007 0.16033 0.16081 0.21992 0.21993 0.22398 0.22546 0.22694 0.22801 0.24059 0.24069 0.24487 0.24551 0.24619 0.24703 0.24824 0.25000 0.28121 0.34151 0.34423 0.34946 0.34958 0.34971 0.34993 0.35263 0.35278 0.35299 0.35311 0.35397 0.35556 0.35580 0.35846 0.36295 0.37150 0.37883 0.38947 0.40928 0.41038 0.41568 0.42276 0.42483 0.43408 0.43614 0.43979 0.45137 0.45609 0.45665 0.45922 0.46197 0.46646 0.47316 0.48010 0.48453 0.49551 0.55313 0.94158 RFO step: Lambda=-1.80370665D-05. 1 2 3 0.00222355 0.00000516 0.00000000 0.00000449 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D97 D98 D99 D100 2.38501 2.85031 2.68094 2.71935 2.68095 2.71933 2.83620 2.67104 2.83621 2.67104 2.76697 2.71768 2.76696 2.71769 2.70952 2.71066 2.70952 2.71067 2.64316 2.06874 2.64316 2.06874 2.07108 2.07108 2.63902 2.06370 2.63902 2.06370 2.63669 2.07184 2.63668 2.07184 2.70232 2.07051 2.70233 2.07050 2.07028 2.07029 1.88018 2.32991 2.06894 1.88018 2.32991 2.06895 1.90523 2.15389 2.22216 1.90523 2.15387 2.22218 2.04924 2.17855 2.05247 2.04924 2.17854 2.05247 2.22334 2.22335 1.83649 2.10602 2.07956 2.09656 2.10602 2.07956 2.09657 2.06652 2.08917 2.12748 2.06652 2.08918 2.12747 2.10399 2.07249 2.10551 2.10399 2.07249 2.10550 2.11874 2.08441 2.07827 2.11874 2.08441 2.07828 2.11578 2.06944 2.09746 2.11578 2.06943 2.09746 2.10456 2.08796 2.09057 2.10456 2.08797 2.09057 2.08928 2.09886 2.09430 2.08928 2.09887 2.09430 -0.18254 2.85623 2.85630 -0.38811 0.14562 -3.05786 -2.91116 0.16854 3.05986 -0.16610 -0.19319 2.86404 0.14561 -3.05788 -2.91112 0.16858 3.05989 -0.16608 -0.19322 2.86399 3.08341 -0.05817 0.00679 -3.13479 -0.02092 3.11422 3.04714 -0.10090 3.08346 -0.05814 0.00684 -3.13476 -0.02091 3.11419 3.04714 -0.10093 0.08560 -3.10490 -2.97786 0.11483 -3.14037 -0.06296 -0.08329 2.99412 0.08559 -3.10491 -2.97785 0.11483 -3.14038 -0.06297 -0.08331 2.99409 0.06073 -3.13316 -3.03148 0.05782 -0.06168 3.11400 3.03127 -0.07623 0.06079 -3.13317 -3.03142 0.05781 -0.06163 3.11403 3.03133 -0.07620 -0.09429 3.10060 3.05390 -0.03440 -0.09435 3.10061 3.05388 -0.03435 -0.00418 3.12327 -3.08181 0.04565 -0.00419 3.12331 -3.08181 0.04568 -0.02731 -3.12749 3.07965 -0.02052 -0.02740 -3.12750 3.07958 -0.02052 0.06159 -3.12131 -3.06584 0.03444 0.06165 -3.12132 -3.06582 0.03439 0.00065 0.00034 -0.00044 -0.00080 -0.00045 -0.00080 -0.00083 0.00035 -0.00083 0.00035 -0.00055 0.00023 -0.00055 0.00023 0.00022 0.00031 0.00022 0.00031 -0.00021 -0.00014 -0.00021 -0.00014 -0.00004 -0.00004 -0.00040 0.00014 -0.00040 0.00014 -0.00029 0.00000 -0.00029 0.00000 0.00052 -0.00015 0.00052 -0.00015 -0.00016 -0.00016 -0.00015 -0.00015 0.00031 -0.00015 -0.00015 0.00030 -0.00003 -0.00007 0.00010 -0.00003 -0.00006 0.00009 -0.00003 -0.00024 0.00028 -0.00003 -0.00024 0.00028 -0.00018 -0.00018 0.00036 0.00011 -0.00006 -0.00004 0.00011 -0.00006 -0.00004 -0.00022 -0.00022 0.00044 -0.00022 -0.00022 0.00044 -0.00008 -0.00012 0.00020 -0.00008 -0.00012 0.00020 -0.00015 -0.00018 0.00034 -0.00015 -0.00018 0.00034 -0.00008 -0.00018 0.00026 -0.00008 -0.00018 0.00026 -0.00003 0.00025 -0.00022 -0.00003 0.00025 -0.00022 0.00006 0.00022 -0.00027 0.00006 0.00021 -0.00027 0.00002 0.00009 0.00009 0.00015 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00009 -0.00002 0.00000 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00009 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00007 0.00002 0.00009 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00007 0.00002 0.00009 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 0.00004 -0.00001 0.00009 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 0.00004 -0.00001 0.00009 -0.00004 0.00000 -0.00007 -0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00004 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0.00153 0.00140 0.00182 0.00169 0.00036 0.00125 -0.00060 -0.00156 -0.00061 -0.00154 -0.00228 0.00092 -0.00229 0.00092 -0.00109 0.00061 -0.00108 0.00061 0.00077 0.00076 0.00077 0.00076 0.00021 -0.00050 0.00021 -0.00050 -0.00008 -0.00008 -0.00040 0.00040 -0.00040 0.00041 -0.00012 -0.00001 -0.00012 -0.00002 0.00128 -0.00048 0.00127 -0.00048 -0.00045 -0.00046 -0.00065 0.00042 0.00053 -0.00064 0.00042 0.00053 -0.00034 0.00018 0.00022 -0.00034 0.00019 0.00021 -0.00015 -0.00050 0.00079 -0.00015 -0.00050 0.00079 -0.00063 -0.00064 0.00127 0.00044 0.00007 -0.00045 0.00044 0.00007 -0.00045 -0.00080 -0.00133 0.00215 -0.00079 -0.00133 0.00215 -0.00015 -0.00059 0.00071 -0.00015 -0.00059 0.00072 -0.00063 -0.00050 0.00136 -0.00063 -0.00049 0.00136 -0.00055 -0.00054 0.00117 -0.00055 -0.00054 0.00117 -0.00001 0.00122 -0.00125 -0.00001 0.00122 -0.00125 0.00043 0.00118 -0.00143 0.00043 0.00118 -0.00143 -0.00359 0.00028 0.00016 0.00402 0.00285 0.00389 -0.00025 0.00080 -0.00446 -0.00247 -0.00044 0.00155 0.00288 0.00393 -0.00032 0.00073 -0.00452 -0.00248 -0.00038 0.00166 -0.00116 -0.00117 -0.00225 -0.00226 -0.00154 0.00227 -0.00032 0.00349 -0.00123 -0.00121 -0.00233 -0.00231 -0.00156 0.00230 -0.00033 0.00352 0.00093 0.00226 -0.00086 0.00047 -0.00455 -0.00008 -0.00260 0.00187 0.00093 0.00228 -0.00089 0.00046 -0.00455 -0.00010 -0.00256 0.00189 -0.00177 -0.00229 -0.00313 -0.00365 -0.00046 -0.00326 0.00089 -0.00191 -0.00187 -0.00227 -0.00324 -0.00364 -0.00052 -0.00330 0.00084 -0.00193 0.00208 0.00265 -0.00180 -0.00123 0.00218 0.00263 -0.00175 -0.00130 0.00474 0.00157 0.00035 -0.00282 0.00476 0.00152 0.00039 -0.00285 0.00254 -0.00231 0.00536 0.00050 0.00267 -0.00229 0.00545 0.00049 -0.00469 0.00021 -0.00154 0.00337 -0.00480 0.00022 -0.00158 0.00344 0.00175 0.00267 -0.00129 -0.00156 -0.00129 -0.00155 -0.00280 0.00121 -0.00280 0.00122 -0.00131 0.00108 -0.00130 0.00107 0.00061 0.00121 0.00061 0.00121 -0.00100 -0.00020 -0.00100 -0.00021 -0.00009 -0.00009 -0.00145 0.00026 -0.00144 0.00026 -0.00122 0.00015 -0.00122 0.00015 0.00171 -0.00034 0.00170 -0.00034 -0.00040 -0.00040 -0.00092 0.00024 0.00099 -0.00092 0.00025 0.00099 0.00011 -0.00016 0.00013 0.00011 -0.00014 0.00011 -0.00063 -0.00022 0.00088 -0.00063 -0.00021 0.00088 -0.00061 -0.00062 0.00123 0.00075 -0.00045 -0.00027 0.00075 -0.00045 -0.00027 -0.00051 -0.00273 0.00325 -0.00052 -0.00273 0.00326 -0.00027 -0.00163 0.00195 -0.00027 -0.00163 0.00195 -0.00058 -0.00201 0.00279 -0.00058 -0.00201 0.00278 -0.00011 -0.00224 0.00242 -0.00011 -0.00224 0.00242 0.00003 0.00196 -0.00204 0.00003 0.00195 -0.00203 0.00029 0.00197 -0.00209 0.00029 0.00197 -0.00209 -0.00191 0.00206 0.00198 0.00596 0.00154 0.00293 -0.00165 -0.00026 -0.00365 -0.00310 0.00049 0.00104 0.00157 0.00294 -0.00169 -0.00031 -0.00369 -0.00313 0.00053 0.00110 -0.00069 -0.00069 -0.00213 -0.00214 -0.00064 0.00196 0.00101 0.00361 -0.00074 -0.00073 -0.00217 -0.00217 -0.00064 0.00199 0.00099 0.00362 0.00022 0.00096 -0.00024 0.00050 -0.00188 0.00180 -0.00140 0.00228 0.00024 0.00097 -0.00023 0.00049 -0.00187 0.00180 -0.00137 0.00230 -0.00130 -0.00029 -0.00203 -0.00103 -0.00097 -0.00357 -0.00021 -0.00281 -0.00137 -0.00028 -0.00210 -0.00101 -0.00103 -0.00360 -0.00028 -0.00284 0.00152 0.00061 -0.00112 -0.00204 0.00159 0.00058 -0.00109 -0.00210 0.00273 -0.00077 -0.00078 -0.00427 0.00273 -0.00082 -0.00076 -0.00431 0.00232 -0.00241 0.00488 0.00014 0.00242 -0.00238 0.00494 0.00014 -0.00320 0.00161 0.00026 0.00507 -0.00327 0.00161 0.00024 0.00512 2.38676 2.85298 2.67965 2.71778 2.67966 2.71778 2.83341 2.67225 2.83341 2.67226 2.76566 2.71876 2.76566 2.71876 2.71014 2.71188 2.71013 2.71188 2.64216 2.06854 2.64216 2.06853 2.07099 2.07099 2.63758 2.06396 2.63758 2.06396 2.63546 2.07199 2.63546 2.07199 2.70402 2.07017 2.70403 2.07017 2.06989 2.06989 1.87925 2.33015 2.06993 1.87925 2.33015 2.06993 1.90535 2.15373 2.22229 1.90534 2.15373 2.22229 2.04861 2.17833 2.05335 2.04861 2.17833 2.05335 2.22273 2.22273 1.83772 2.10677 2.07911 2.09629 2.10677 2.07911 2.09629 2.06601 2.08644 2.13073 2.06600 2.08645 2.13073 2.10372 2.07085 2.10746 2.10372 2.07085 2.10745 2.11816 2.08240 2.08106 2.11816 2.08240 2.08106 2.11568 2.06719 2.09988 2.11568 2.06719 2.09988 2.10459 2.08993 2.08854 2.10459 2.08993 2.08854 2.08956 2.10083 2.09221 2.08957 2.10083 2.09221 -0.18445 2.85830 2.85828 -0.38216 0.14716 -3.05493 -2.91281 0.16828 3.05621 -0.16921 -0.19270 2.86507 0.14717 -3.05493 -2.91281 0.16827 3.05620 -0.16921 -0.19269 2.86508 3.08272 -0.05886 0.00466 -3.13693 -0.02156 3.11618 3.04814 -0.09730 3.08272 -0.05888 0.00467 -3.13693 -0.02156 3.11618 3.04813 -0.09731 0.08582 -3.10394 -2.97809 0.11533 3.14094 -0.06117 -0.08468 2.99640 0.08583 -3.10394 -2.97809 0.11533 3.14094 -0.06118 -0.08468 2.99639 0.05944 -3.13345 -3.03351 0.05679 -0.06265 3.11043 3.03106 -0.07904 0.05942 -3.13345 -3.03352 0.05680 -0.06267 3.11044 3.03104 -0.07904 -0.09277 3.10120 3.05278 -0.03644 -0.09276 3.10119 3.05279 -0.03644 -0.00146 3.12250 -3.08259 0.04137 -0.00146 3.12249 -3.08257 0.04138 -0.02499 -3.12989 3.08452 -0.02038 -0.02497 -3.12988 3.08453 -0.02039 0.05840 -3.11970 -3.06558 0.03951 0.05838 -3.11971 -3.06558 0.03951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000828 0.000211 0.007041 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223579e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 3 4 6 5 7 8 11 8 12 9 15 10 16 13 17 14 18 13 23 14 24 25 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.2621 1.5083 1.4187 1.439 1.4187 1.439 1.5009 1.4135 1.5009 1.4135 1.4642 1.4381 1.4642 1.4381 1.4338 1.4344 1.4338 1.4344 1.3987 1.0947 1.3987 1.0947 1.096 1.096 1.3965 1.0921 1.3965 1.0921 1.3953 1.0964 1.3953 1.0964 1.43 1.0957 1.43 1.0957 1.0955 1.0955 -DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 3 4 2 2 5 2 2 8 3 3 8 2 2 9 3 3 10 1 1 4 6 6 13 7 7 14 4 4 13 5 5 14 9 9 11 10 10 12 6 6 19 7 7 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 6 6 5 7 7 8 11 11 8 12 12 9 15 15 10 16 16 4 5 5 13 17 17 14 18 18 13 23 23 14 24 24 11 25 25 12 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 107.7263 133.4941 118.5416 107.7261 133.4937 118.5418 109.1618 123.4087 127.3207 109.1617 123.4078 127.3216 117.4126 124.8216 117.598 117.4129 124.8213 117.598 127.3881 127.3888 105.2231 120.6663 119.1501 120.1241 120.6659 119.1501 120.1244 118.4026 119.7008 121.8955 118.4029 119.701 121.895 120.5498 118.7447 120.6367 120.5497 118.7448 120.6365 121.3951 119.4282 119.0764 121.395 119.4278 119.0768 121.2255 118.57 120.1756 121.2255 118.5699 120.1758 120.5824 119.6316 119.7811 120.5823 119.632 119.7808 119.7068 120.2559 119.9946 119.7068 120.2562 119.9943 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 8 8 3 3 12 12 3 3 8 8 2 2 15 15 2 2 9 9 3 3 16 16 3 3 10 10 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 4 4 23 23 5 5 24 24 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 15 15 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 7 5 7 8 11 8 11 9 15 9 15 8 12 8 12 10 16 10 16 1 5 1 5 13 23 13 23 1 4 1 4 14 24 14 24 13 17 13 17 19 27 19 27 14 18 14 18 20 28 20 28 11 25 11 25 21 29 21 29 12 26 12 26 22 30 22 30 9 25 9 25 10 26 10 26 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -10.4586 163.6502 163.654 -22.2373 8.3437 -175.2024 -166.7972 9.6568 175.3168 -9.5171 -11.0689 164.0972 8.3428 -175.2035 -166.7949 9.6589 175.319 -9.5158 -11.0709 164.0943 176.6666 -3.3328 0.389 -179.6103 -1.1987 178.4317 174.5882 -5.7814 176.6692 -3.3315 0.3919 -179.6087 -1.1983 178.4302 174.5884 -5.7831 4.9044 -177.8978 -170.6186 6.5793 180.0701 -3.6076 -4.7719 171.5504 4.9037 -177.8984 -170.6184 6.5794 180.0695 -3.6082 -4.7734 171.5489 3.4798 -179.5167 -173.6908 3.3127 -3.5342 178.4188 173.6792 -4.3678 3.4831 -179.5173 -173.6875 3.3121 -3.5312 178.4209 173.6821 -4.3657 -5.4025 177.651 174.9756 -1.9709 -5.4057 177.6519 174.9744 -1.968 -0.2397 178.9503 -176.5747 2.6154 -0.24 178.9524 -176.5749 2.6175 -1.565 -179.1917 176.4509 -1.1758 -1.5697 -179.1927 176.4471 -1.1759 3.5291 -178.8378 -175.6597 1.9733 3.5326 -178.8382 -175.6587 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13245 0.85920 0.97567 0.83821 1.33222 1.09785 0.97023 0.39539 0.18871 0.33522 1.17428 0.81359 0.74935 0.47561 0.91199 0.93629 0.77531 -0.14386 -0.05097 0.21723 1.17428 0.81359 0.74934 0.47578 0.91197 0.93623 0.77528 -0.14389 -0.05087 0.21725 1.17425 0.81367 0.75227 0.43205 0.93780 0.91968 0.79710 -0.00494 -0.26537 0.22237 1.17425 0.81367 0.75228 0.43186 0.93784 0.91965 0.79712 -0.00501 -0.26535 0.22235 1.17426 0.81370 0.75308 0.43167 0.92152 0.92291 0.80272 -0.21145 -0.02491 0.15685 1.17426 0.81370 0.75308 0.43174 0.92152 0.92290 0.80269 -0.21137 -0.02497 0.15693 1.17448 0.81351 0.79208 0.30035 0.94334 0.88996 0.70571 0.45112 0.09793 0.18024 1.17429 0.81374 0.75881 0.39584 0.92627 0.93406 0.78121 -0.31952 -0.07612 0.17910 1.17429 0.81374 0.75881 0.39590 0.92627 0.93404 0.78118 -0.31954 -0.07612 0.17910 1.17430 0.81393 0.74989 0.57500 0.93047 0.96540 0.75380 0.10672 0.20311 0.21395 1.17430 0.81393 0.74988 0.57501 0.93051 0.96536 0.75382 0.10661 0.20317 0.21393 1.17434 0.81393 0.75128 0.57084 0.94464 0.92038 0.76663 0.21395 0.07820 0.24007 1.17434 0.81393 0.75129 0.57078 0.94468 0.92034 0.76664 0.21395 0.07830 0.24007 1.17434 0.81390 0.75279 0.55287 0.94747 0.90253 0.78190 0.21773 0.06988 0.21900 1.17434 0.81390 0.75278 0.55288 0.94745 0.90256 0.78186 0.21768 0.06984 0.21902 1.17434 0.81395 0.75168 0.56662 0.93721 0.92103 0.77487 0.16835 0.11443 0.23574 1.17434 0.81395 0.75168 0.56658 0.93725 0.92105 0.77485 0.16838 0.11441 0.23577 1.17436 0.81407 0.75491 0.51518 0.92003 0.93212 0.77874 -0.03225 0.17033 0.22857 1.17436 0.81407 0.75490 0.51519 0.92005 0.93215 0.77871 -0.03229 0.17026 0.22860 1.17436 0.81408 0.75499 0.52692 0.93413 0.92755 0.77014 0.06550 0.07413 0.21107 1.17436 0.81408 0.75499 0.52692 0.93415 0.92758 0.77009 0.06552 0.07415 0.21111 0.51681 0.19676 0.51677 0.19685 0.51910 0.23249 0.51914 0.23240 0.52064 0.19915 0.52059 0.19926 0.51947 0.23108 0.51952 0.23098 0.52004 0.24021 0.52001 0.24028 0.52032 0.24086 0.52036 0.24078 0.0000 4.0803 0.0005 4.0803 -99.9702 -126.6964 -130.0257 0.0007 2.4802 0.0017 18.9272 -7.7989 -11.1283 0.0007 2.4802 0.0017 0.0020 88.4071 -0.0033 0.0020 0.8735 0.0017 -0.0036 -9.2508 0.0033 -14.5354 -4555.1509 -3074.1397 -261.7485 0.0159 83.9102 0.0238 0.0331 -7.2818 -0.0044 -1172.1059 -1006.6644 -538.7998 0.0101 -24.4397 -0.0099 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599049 0.000000 3.599056 1.508318 0.000000 2.479078 1.418693 2.364476 0.000000 2.479086 2.364478 1.418698 2.384970 0.000000 4.871077 1.439017 2.708064 2.456486 3.769927 0.000000 4.871079 2.708052 1.439008 3.769908 2.456486 3.512351 0.000000 1.262094 2.379717 2.379720 1.500855 1.500855 3.721788 3.721779 0.000000 5.224200 2.480894 3.956304 2.802270 4.772879 1.464216 4.912254 4.285108 0.000000 5.224221 3.956296 2.480887 4.772870 2.802277 4.912259 1.464212 4.285111 6.296866 0.000000 3.126515 2.493745 3.726942 1.413455 3.766866 2.893053 5.090123 2.612032 2.459863 6.168970 0.000000 3.126545 3.726938 2.493737 3.766868 1.413453 5.090138 2.893042 2.612041 6.168978 2.459861 5.111800 0.000000 4.504205 2.860392 4.333850 2.415574 4.756689 2.518200 5.537903 3.846362 1.433819 6.803689 1.398701 6.160270 0.000000 4.504235 4.333841 2.860380 4.756685 2.415576 5.537910 2.518190 3.846371 6.803692 1.433818 6.160267 1.398702 7.044611 0.000000 6.092756 2.549992 3.304886 3.795977 4.586341 1.438133 3.581319 4.886770 2.482577 4.966511 4.315089 5.731001 3.799562 5.864257 0.000000 6.092746 3.304865 2.549986 4.586306 3.795975 3.581297 1.438139 4.886751 4.966483 2.482578 5.730967 4.315080 5.864229 3.799561 3.215711 0.000000 6.641392 3.792462 5.190676 4.235332 6.132744 2.499520 5.952927 5.713780 1.434421 7.382815 3.763953 7.506672 2.485520 8.033767 2.832956 5.733001 0.000000 6.641411 5.190667 3.792455 6.132730 4.235339 5.952929 2.499518 5.713781 7.382810 1.434422 7.506659 3.763953 8.033759 2.485525 5.733030 2.832957 8.334011 0.000000 7.302214 3.815386 4.695959 4.914563 5.960674 2.472029 4.911264 6.140943 2.847788 6.282016 5.132530 7.124603 4.276060 7.238729 1.396509 4.326714 2.443205 6.921186 0.000000 7.302210 4.695937 3.815378 5.960638 4.914562 4.911237 2.472032 6.140926 6.281982 2.847790 7.124565 5.132524 7.238697 4.276062 4.326707 1.396508 6.921150 2.443207 5.241580 0.000000 7.549412 4.310478 5.493182 5.100314 6.631636 2.873246 5.959869 6.499525 2.465654 7.384242 4.917767 7.919526 3.765914 8.226559 2.455042 5.477899 1.395275 8.144110 1.430006 6.486500 0.000000 7.549423 5.493163 4.310468 6.631611 5.100317 5.959851 2.873244 6.499519 7.384219 2.465654 7.919500 4.917765 8.226537 3.765918 5.477899 2.455041 8.144087 1.395273 6.486507 1.430010 7.765269 0.000000 2.927409 3.471219 4.529393 2.174770 4.269478 3.986123 5.930692 2.878054 3.463675 6.878285 1.094730 5.488937 2.184693 6.676928 5.404679 6.683489 4.661596 8.259717 6.198366 8.066266 5.895579 8.779843 0.000000 2.927457 4.529396 3.471215 4.269493 2.174770 5.930714 3.986112 2.878075 6.878303 3.463671 5.488949 1.094730 6.676941 2.184689 6.683528 5.404670 8.259740 4.661592 8.066309 6.198358 8.779875 5.895575 5.662313 0.000000 5.256657 3.955381 5.425990 3.419409 5.794672 3.501637 6.623427 4.770190 2.183665 7.895173 2.172522 7.185494 1.095967 8.115006 4.661253 6.893529 2.696076 9.120550 4.890923 8.252296 4.085728 9.282785 2.535863 7.638027 0.000000 5.256688 5.425982 3.955371 5.794670 3.419409 6.623438 3.501630 4.770198 7.895179 2.183666 7.185492 2.172520 8.115007 1.095967 6.893565 4.661255 9.120564 2.696085 8.252337 4.890930 9.282814 4.085737 7.638012 2.535853 9.178479 0.000000 6.232614 2.806662 3.035842 4.178237 4.370376 2.191834 2.942637 4.992667 3.474005 4.210949 4.971324 5.316428 4.686744 5.224351 1.092064 2.507165 3.922380 4.837680 2.150614 3.489281 3.438047 4.550866 6.039431 6.328775 5.623911 6.189931 0.000000 6.232578 3.035810 2.806649 4.370321 4.178221 2.942599 2.191834 4.992629 4.210903 3.473999 5.316373 4.971301 5.224305 4.686733 2.507151 1.092061 4.837635 3.922377 3.489280 2.150615 4.550858 3.438049 6.328716 6.039409 6.189876 5.623903 2.080362 0.000000 7.142624 4.660514 6.118482 4.854336 6.948385 3.487602 6.965610 6.346320 2.182609 8.388731 4.086485 8.348005 2.693942 8.971103 3.929021 6.780408 1.096371 9.379116 3.440951 7.976219 2.164873 9.207926 4.803237 9.030488 2.438785 10.062135 5.017696 5.868110 0.000000 7.142648 6.118477 4.660509 6.948376 4.854343 6.965621 3.487601 6.346324 8.388735 2.182611 8.347996 4.086486 8.971101 2.693947 6.780450 3.929023 9.379127 1.096373 7.976271 3.440955 9.207963 2.164874 9.030467 4.803231 10.062127 2.438794 5.868172 5.017694 10.419174 0.000000 8.221543 4.705345 5.375936 5.893668 6.691417 3.460344 5.346204 7.032228 3.942297 6.622565 6.199324 7.745553 5.368181 7.691059 2.159572 4.580962 3.431772 7.064089 1.095665 5.242812 2.191307 6.472981 7.269141 8.729368 5.963318 8.644355 2.469329 3.821599 4.341631 8.096949 0.000000 8.221538 5.375916 4.705341 6.691381 5.893670 5.346172 3.460350 7.032213 6.622525 3.942299 7.745515 6.199319 7.691024 5.368184 4.580940 2.159575 7.064041 3.431769 5.242794 1.095664 6.472961 2.191306 8.729325 7.269135 8.644308 5.963325 3.821577 2.469341 8.096883 4.341630 5.087352 0.000000 8.608448 5.405879 6.572712 6.166192 7.724946 3.968643 6.972950 7.580431 3.458662 8.388336 5.885664 9.004726 4.646735 9.277382 3.442832 6.385861 2.165044 9.071878 2.193519 7.286267 1.095547 8.596756 6.812505 9.870372 4.777976 10.323266 4.334698 5.434476 2.498450 10.138982 2.522106 7.149479 0.000000 8.608462 6.572693 5.405870 7.724921 6.166198 6.972929 3.968643 7.580428 8.388310 3.458665 9.004699 5.885667 9.277358 4.646743 6.385858 3.442831 9.071850 2.165046 7.286271 2.193519 8.596752 1.095548 9.870339 6.812505 10.323233 4.777991 5.434480 4.334699 10.138939 2.498456 7.149496 2.522099 9.362721 0.000000 0.4322475 0.2536569 0.1638298 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 64044 LenC2= 10949 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.07D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -881.214089841859 -881.305913154436 -0.091823312577 -881.351340971523 -0.045427817087 -880.704142883309 0.647198088215 -881.420216906220 -0.716074022911 -881.462771365681 -0.042554459461 -881.485814234751 -0.023042869070 -881.486649454938 -0.000835220187 -881.486860992576 -0.000211537638 -881.486878047999 -0.000017055423 -881.486874889336 0.000003158663 -881.486874815952 0.000000073383 -881.486875183794 -0.000000367841 -881.486875300423 -0.000000116629 -881.486875337268 -0.000000036845 -881.486875339339 -0.000000002071 -881.486875339571 -0.000000000232 -881.486875339607 -0.000000000035 -881.486875340 18 8.785726738507e+02 -5.224930619561e+03 1.877151140068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58037314e-05 1.60530628e+00 2.03510682e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000020382 -0.081484328 0.000019780 -0.004519566 -0.007714492 -0.002253189 0.004609610 -0.007722388 0.002270147 0.016838071 0.006924470 0.000816614 -0.016985179 0.007131909 -0.000785450 0.007850738 0.010214072 0.001440686 -0.007900214 0.010213452 -0.001455061 0.000024380 0.048255898 -0.000072230 -0.010121874 -0.008889764 -0.005031234 0.010141606 -0.008979259 0.005054353 -0.019717545 -0.001377986 -0.002020261 0.019843820 -0.001549897 0.002027363 -0.011319048 -0.015763739 -0.004023851 0.011221045 -0.015644081 0.004012489 0.005661365 0.020524344 0.005395702 -0.005788813 0.020472088 -0.005409454 -0.015353991 0.017140041 0.002106322 0.015288133 0.017195964 -0.002155885 0.027577581 0.002951455 0.007101171 -0.027517734 0.003049753 -0.007144981 -0.027059210 -0.006293757 -0.007956364 0.027004688 -0.006362926 0.007999458 0.001249267 -0.007563216 -0.000494646 -0.001257920 -0.007493296 0.000489961 -0.005746910 0.002962674 -0.001613169 0.005803580 0.002940308 0.001619852 0.007184317 -0.001229598 -0.000453967 -0.007113331 -0.001252322 0.000486397 -0.003517590 -0.004651883 -0.001576624 0.003591456 -0.004674257 0.001591712 0.002151853 0.005212259 0.003014455 -0.002147026 0.005158377 -0.002992908 -0.005214177 0.004131987 -0.000325354 0.005258998 0.004168139 0.000318171 0.081484328 0.013296631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.506971859217 -881.507415276520 -0.000443417303 -881.507282470467 0.000132806053 -881.507437802451 -0.000155331984 -881.507445613427 -0.000007810976 -881.507470340426 -0.000024726999 -881.507468836968 0.000001503457 -881.507470809064 -0.000001972096 -881.507470798112 0.000000010952 -881.507470852702 -0.000000054589 -881.507470859319 -0.000000006617 -881.507470859403 -0.000000000084 -881.507470859426 -0.000000000024 -881.507470859423 0.000000000004 -881.507470859 14 8.770008825614e+02 -5.174293477089e+03 1.852741232695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763972 -9.991309 -9.938402 -9.938280 -9.936542 -9.936538 -9.932841 -9.932837 -9.920422 -9.920416 -9.919574 -9.919571 -9.919479 -9.919465 -9.919017 -9.919013 -9.918817 -9.918813 -9.918449 -9.918444 -9.917560 -9.917554 -0.953899 -0.826120 -0.803966 -0.781539 -0.755022 -0.734233 -0.703592 -0.703493 -0.683519 -0.679089 -0.647308 -0.612921 -0.586919 -0.575457 -0.562396 -0.555031 -0.525449 -0.517606 -0.485582 -0.466945 -0.466641 -0.453263 -0.450883 -0.428361 -0.417082 -0.406944 -0.402116 -0.394048 -0.388864 -0.388184 -0.380422 -0.379807 -0.366720 -0.361100 -0.357395 -0.349216 -0.345647 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21:17:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.125145 0.141173 0.141036 0.221107 0.221338 0.259654 0.259533 -0.348723 0.432332 0.432321 -0.486559 -0.486525 -0.474253 -0.474321 -0.432408 -0.432326 -0.458207 -0.458253 -0.256066 -0.255996 -0.252875 -0.252949 0.286426 0.286379 0.248406 0.248458 0.280213 0.280145 0.249442 0.249503 0.239750 0.239707 0.238818 0.238865 0.00000 -9.93654 -9.93284 -9.93284 -9.92042 -9.92042 -9.91957 -9.91957 -9.91948 -9.91947 -9.91902 -9.91901 -9.91882 -9.91881 -9.91845 -9.91844 -9.91756 -9.91755 -0.95390 -0.82612 -0.80397 -0.78154 -0.75502 -0.73423 -0.70359 -0.70349 -0.68352 -0.67909 -0.64731 -0.61292 -0.58692 -0.57546 -0.56240 -0.55503 -0.52545 -0.51761 -0.48558 -0.46694 -0.46664 -0.45326 -0.45088 -0.42836 -0.41708 -0.40694 -0.40212 -0.39405 -0.38886 -0.38818 -0.38042 -0.37981 -0.36672 -0.36110 -0.35739 -0.34922 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76397 -9.99131 -9.93840 -9.93828 -9.93654 -9.93654 -9.93284 -9.93284 -9.92042 -9.92042 -9.91957 -9.91957 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1.17438 0.81398 0.75188 0.57349 0.92802 0.91333 0.77173 0.16267 0.11581 0.23944 1.17441 0.81411 0.75400 0.53689 0.90609 0.92499 0.77483 -0.02890 0.16900 0.22977 1.17441 0.81411 0.75401 0.53689 0.90609 0.92500 0.77483 -0.02890 0.16900 0.22977 1.17441 0.81412 0.75465 0.54399 0.91851 0.92113 0.76449 0.06774 0.07382 0.21465 1.17441 0.81412 0.75465 0.54399 0.91852 0.92114 0.76449 0.06774 0.07380 0.21467 0.51192 0.20930 0.51192 0.20930 0.51496 0.23920 0.51495 0.23920 0.51665 0.20025 0.51665 0.20025 0.51569 0.23906 0.51569 0.23906 0.51555 0.25108 0.51555 0.25107 0.51544 0.25179 0.51544 0.25179 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.152708 0.119591 0.119582 0.213021 0.213035 0.246066 0.246065 -0.306611 0.426392 0.426395 -0.457605 -0.457603 -0.472408 -0.472409 -0.417064 -0.417063 -0.444727 -0.444724 -0.255196 -0.255200 -0.247536 -0.247534 0.278783 0.278781 0.245842 0.245841 0.283098 0.283098 0.245254 0.245253 0.233376 0.233377 0.232769 0.232767 0.00000 2.39125436e-05 1.73739195e+00 9.73230420e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 4.4160 0.0000 4.4160 -98.7308 -128.0984 -131.2055 -0.0006 2.8471 0.0003 20.6141 -8.7535 -11.8606 -0.0006 2.8471 0.0003 0.0008 100.8288 -0.0155 0.0022 3.4366 -0.0067 -0.0013 -7.8027 -0.0018 -15.6943 -4619.9144 -3229.3392 -265.8928 0.0072 88.7836 0.0089 -0.0321 -17.0555 -0.0352 -1204.6697 -1033.6135 -561.3736 -0.0064 -29.9857 0.0040 0 -881.5074709 7.93E-9 4.812E-4 15.3261078,-6.5080174,-8.8180904,-0.0004166,2.1167179,0.0002442 C01 [X(C21H12O1)] 0.0000239 1.737392 0.0000097 @ 0.000000934 -0.000645723 -0.000000535 -0.001285184 0.000113658 0.000293905 0.001280761 0.000106777 -0.000297485 0.001135561 -0.000285194 0.000340177 -0.001136256 -0.000280885 -0.000339670 -0.000166209 -0.000667540 -0.000314291 0.000166506 -0.000660057 0.000312435 -0.000000145 0.002022105 0.000001157 0.000861890 -0.000060820 0.000088839 -0.000860047 -0.000061371 -0.000087696 -0.000895896 -0.000011792 -0.000421133 0.000896267 -0.000014158 0.000426011 0.000138558 -0.000420998 0.000014927 -0.000136303 -0.000421515 -0.000021192 -0.000296305 0.000624823 0.000370131 0.000297718 0.000621261 -0.000368310 -0.000261142 0.000727620 0.000168654 0.000261979 0.000726239 -0.000164315 0.001036409 0.000041576 -0.000183416 -0.001034613 0.000041829 0.000189288 -0.000798249 -0.000594847 0.000002337 0.000798079 -0.000594198 -0.000009816 0.000326185 0.000042635 0.000152069 -0.000326287 0.000042574 -0.000152923 -0.000000137 0.000156953 0.000045254 -0.000000424 0.000157346 -0.000044120 0.000243943 -0.000150414 -0.000137718 -0.000245193 -0.000149548 0.000137258 0.000077864 -0.000169650 -0.000158713 -0.000079355 -0.000168727 0.000159677 -0.000263323 -0.000106998 -0.000007223 0.000262844 -0.000106840 0.000005722 0.000285205 0.000073317 -0.000017264 -0.000285634 0.000072562 0.000017979 268.22409999999985 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000150742 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C21H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15858.inp" -scrdir="/scratch/" chk=000150742-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 000150742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.002022 0.000481 0.014879 0.005033 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.525401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.0438690227 244 576 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599048 0.000000 3.599056 1.508318 0.000000 2.479077 1.418693 2.364477 0.000000 2.479086 2.364477 1.418697 2.384970 0.000000 4.871077 1.439017 2.708064 2.456486 3.769926 0.000000 4.871079 2.708052 1.439008 3.769909 2.456486 3.512351 0.000000 1.262094 2.379717 2.379720 1.500854 1.500855 3.721787 3.721780 0.000000 5.224200 2.480894 3.956304 2.802270 4.772879 1.464216 4.912254 4.285107 0.000000 5.224221 3.956296 2.480887 4.772871 2.802278 4.912260 1.464212 4.285112 6.296866 0.000000 3.126515 2.493745 3.726943 1.413454 3.766866 2.893053 5.090124 2.612032 2.459862 6.168971 0.000000 3.126545 3.726937 2.493737 3.766868 1.413453 5.090137 2.893042 2.612042 6.168977 2.459862 5.111801 0.000000 4.504205 2.860392 4.333851 2.415574 4.756688 2.518200 5.537904 3.846362 1.433818 6.803690 1.398702 6.160270 0.000000 4.504235 4.333840 2.860380 4.756685 2.415576 5.537909 2.518190 3.846371 6.803691 1.433818 6.160267 1.398702 7.044611 0.000000 6.092757 2.549993 3.304886 3.795978 4.586341 1.438134 3.581319 4.886770 2.482577 4.966511 4.315090 5.731002 3.799563 5.864257 0.000000 6.092746 3.304864 2.549985 4.586306 3.795975 3.581297 1.438139 4.886751 4.966482 2.482578 5.730967 4.315080 5.864229 3.799561 3.215711 0.000000 6.641392 3.792463 5.190677 4.235332 6.132744 2.499521 5.952928 5.713780 1.434422 7.382815 3.763953 7.506673 2.485521 8.033767 2.832956 5.733002 0.000000 6.641411 5.190666 3.792455 6.132731 4.235339 5.952929 2.499518 5.713782 7.382810 1.434422 7.506659 3.763954 8.033760 2.485525 5.733030 2.832957 8.334011 0.000000 7.302215 3.815387 4.695959 4.914563 5.960673 2.472029 4.911264 6.140943 2.847789 6.282016 5.132531 7.124603 4.276060 7.238729 1.396509 4.326714 2.443206 6.921185 0.000000 7.302210 4.695936 3.815378 5.960639 4.914562 4.911238 2.472031 6.140926 6.281982 2.847790 7.124566 5.132524 7.238697 4.276061 4.326707 1.396508 6.921150 2.443206 5.241581 0.000000 7.549412 4.310478 5.493182 5.100314 6.631635 2.873246 5.959869 6.499524 2.465654 7.384243 4.917767 7.919526 3.765914 8.226559 2.455041 5.477899 1.395275 8.144110 1.430006 6.486500 0.000000 7.549423 5.493163 4.310467 6.631611 5.100317 5.959851 2.873244 6.499519 7.384219 2.465653 7.919501 4.917765 8.226538 3.765918 5.477899 2.455042 8.144087 1.395273 6.486507 1.430009 7.765269 0.000000 2.927410 3.471219 4.529393 2.174770 4.269478 3.986122 5.930692 2.878054 3.463675 6.878286 1.094730 5.488937 2.184693 6.676928 5.404679 6.683488 4.661596 8.259717 6.198366 8.066266 5.895579 8.779844 0.000000 2.927456 4.529396 3.471216 4.269493 2.174770 5.930714 3.986113 2.878075 6.878302 3.463672 5.488949 1.094731 6.676941 2.184689 6.683529 5.404670 8.259741 4.661593 8.066309 6.198358 8.779876 5.895575 5.662313 0.000000 5.256657 3.955382 5.425990 3.419409 5.794672 3.501637 6.623427 4.770190 2.183665 7.895173 2.172522 7.185494 1.095967 8.115005 4.661253 6.893529 2.696076 9.120550 4.890924 8.252296 4.085727 9.282785 2.535863 7.638027 0.000000 5.256688 5.425982 3.955372 5.794671 3.419410 6.623438 3.501630 4.770199 7.895179 2.183666 7.185492 2.172521 8.115008 1.095968 6.893565 4.661255 9.120564 2.696085 8.252338 4.890930 9.282814 4.085736 7.638013 2.535853 9.178480 0.000000 6.232614 2.806663 3.035842 4.178238 4.370375 2.191835 2.942636 4.992667 3.474005 4.210949 4.971325 5.316428 4.686745 5.224351 1.092065 2.507164 3.922381 4.837680 2.150614 3.489281 3.438048 4.550866 6.039432 6.328776 5.623912 6.189931 0.000000 6.232578 3.035810 2.806649 4.370321 4.178220 2.942599 2.191834 4.992628 4.210902 3.473999 5.316373 4.971301 5.224306 4.686732 2.507151 1.092061 4.837635 3.922377 3.489280 2.150615 4.550858 3.438049 6.328716 6.039409 6.189876 5.623903 2.080361 0.000000 7.142625 4.660514 6.118483 4.854336 6.948384 3.487602 6.965610 6.346320 2.182610 8.388731 4.086485 8.348006 2.693943 8.971103 3.929021 6.780408 1.096370 9.379116 3.440952 7.976219 2.164872 9.207926 4.803237 9.030488 2.438786 10.062136 5.017697 5.868109 0.000000 7.142648 6.118477 4.660509 6.948376 4.854343 6.965621 3.487601 6.346324 8.388735 2.182610 8.347997 4.086487 8.971101 2.693948 6.780451 3.929023 9.379128 1.096373 7.976271 3.440955 9.207963 2.164874 9.030467 4.803231 10.062128 2.438794 5.868171 5.017693 10.419175 0.000000 8.221542 4.705345 5.375936 5.893668 6.691416 3.460344 5.346203 7.032228 3.942298 6.622565 6.199324 7.745553 5.368181 7.691058 2.159572 4.580962 3.431772 7.064089 1.095664 5.242812 2.191307 6.472981 7.269141 8.729368 5.963318 8.644355 2.469329 3.821599 4.341631 8.096949 0.000000 8.221537 5.375916 4.705341 6.691382 5.893669 5.346172 3.460350 7.032213 6.622525 3.942299 7.745515 6.199319 7.691024 5.368184 4.580939 2.159575 7.064041 3.431769 5.242794 1.095664 6.472961 2.191306 8.729325 7.269136 8.644307 5.963325 3.821576 2.469340 8.096883 4.341630 5.087352 0.000000 8.608448 5.405879 6.572712 6.166192 7.724945 3.968643 6.972949 7.580431 3.458663 8.388336 5.885665 9.004726 4.646735 9.277382 3.442831 6.385861 2.165044 9.071877 2.193519 7.286267 1.095547 8.596756 6.812505 9.870372 4.777976 10.323266 4.334699 5.434476 2.498450 10.138982 2.522106 7.149479 0.000000 8.608462 6.572693 5.405870 7.724922 6.166198 6.972930 3.968643 7.580428 8.388310 3.458665 9.004700 5.885667 9.277359 4.646744 6.385858 3.442831 9.071850 2.165046 7.286271 2.193519 8.596753 1.095549 9.870339 6.812505 10.323233 4.777991 5.434479 4.334699 10.138940 2.498456 7.149496 2.522099 9.362720 0.000000 C21H12O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4s5;s6;s7;s4;s5;s9s11;s10s12;s6;s7;s9;s10;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322475 0.2536568 0.1638298 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= 12246 NPrTT= 64044 LenC2= 10949 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.07D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -881.254577905859 -881.334521273193 -0.079943367334 -881.349807413224 -0.015286140031 -880.950150149057 0.399657264167 -881.477049999033 -0.526899849976 -881.500613310929 -0.023563311896 -881.507091076392 -0.006477765462 -881.507339986169 -0.000248909777 -881.507417481961 -0.000077495792 -881.507423928494 -0.000006446533 -881.507458560366 -0.000034631872 -881.507467999792 -0.000009439425 -881.507463230667 0.000004769125 -881.507468352097 -0.000005121430 -881.507468588356 -0.000000236259 -881.507468591254 -0.000000002898 -881.507468591470 -0.000000000216 -881.507468591555 -0.000000000085 -881.507468591525 0.000000000030 -881.507468592 19 8.770008940072e+02 -5.174293468520e+03 1.852741236899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.34D+03 2.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.35D+02 3.00D+00. 102 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.13D+00 1.65D-01. 102 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.18D-03 5.42D-03. 88 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.50D-07 6.62D-05. 18 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.01D-11 9.63D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.33D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.913 0.000 313.168 -12.968 0.000 95.593 728.359 0.001 833.659 -51.248 0.002 162.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4807.900S Sat Sep 2 21:38:16 2017 -18.76397 -9.99131 -9.93840 -9.93828 -9.93654 -9.93654 -9.93284 -9.93284 -9.92042 -9.92042 -9.91957 -9.91957 -9.91948 -9.91946 -9.91902 -9.91901 -9.91882 -9.91881 -9.91845 -9.91844 -9.91756 -9.91755 -0.95390 -0.82612 -0.80397 -0.78154 -0.75502 -0.73423 -0.70359 -0.70349 -0.68352 -0.67909 -0.64731 -0.61292 -0.58692 -0.57546 -0.56240 -0.55503 -0.52545 -0.51761 -0.48558 -0.46694 -0.46664 -0.45326 -0.45088 -0.42836 -0.41708 -0.40694 -0.40212 -0.39405 -0.38886 -0.38818 -0.38042 -0.37981 -0.36672 -0.36110 -0.35739 -0.34922 -0.34565 -0.34318 -0.31852 -0.31385 -0.31001 -0.30206 -0.30143 -0.29760 -0.28011 -0.25888 -0.23729 -0.23417 -0.22022 -0.20938 -0.18987 -0.12918 -0.07968 -0.07502 -0.05001 -0.03821 -0.01047 -0.00241 0.04562 0.06701 0.09193 0.09288 0.10092 0.10146 0.11293 0.11447 0.11847 0.11921 0.12955 0.13383 0.13828 0.14410 0.14595 0.16039 0.17142 0.17215 0.18212 0.18437 0.18807 0.19984 0.20228 0.21255 0.21634 0.23016 0.23805 0.24162 0.24865 0.25043 0.25239 0.25947 0.27208 0.27501 0.27766 0.28346 0.29493 0.30005 0.30475 0.31155 0.31174 0.31604 0.32477 0.33468 0.33640 0.34640 0.34704 0.34906 0.35289 0.35672 0.36659 0.36831 0.37117 0.37316 0.37336 0.37805 0.37981 0.38185 0.39080 0.39451 0.39938 0.40498 0.41959 0.42032 0.42049 0.42399 0.42709 0.43793 0.43920 0.44688 0.45639 0.45969 0.47730 0.47784 0.48303 0.49888 0.50774 0.52283 0.53514 0.54568 0.55003 0.56775 0.57053 0.57088 0.57779 0.59688 0.60183 0.60838 0.61177 0.62693 0.63811 0.65653 0.66672 0.67735 0.67906 0.70362 0.70575 0.71046 0.74955 0.75951 0.76481 0.77948 0.81666 0.82086 0.83654 0.86021 0.86109 0.88769 0.92071 0.92861 0.94214 0.94636 0.95562 0.98231 0.98551 0.98792 0.99976 1.00079 1.00626 1.01459 1.04854 1.05595 1.11716 1.13116 1.13575 1.15403 1.15754 1.18609 1.19160 1.19793 1.22334 1.24573 1.25506 1.27016 1.28139 1.33362 1.35518 1.40674 1.43961 1.47999 1.48372 1.69353 22.23211 22.42316 22.45685 22.48501 22.54306 22.56334 22.56376 22.57813 22.59394 22.63964 22.64647 22.67526 22.67666 22.69593 22.69854 22.74344 22.76093 22.76721 22.77232 22.80082 22.80261 41.54590 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.152705 0.119595 0.119587 0.213024 0.213037 0.246062 0.246061 -0.306627 0.426401 0.426405 -0.457604 -0.457602 -0.472412 -0.472413 -0.417057 -0.417057 -0.444732 -0.444729 -0.255205 -0.255207 -0.247531 -0.247530 0.278782 0.278779 0.245842 0.245840 0.283094 0.283096 0.245257 0.245256 0.233380 0.233381 0.232767 0.232765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.152705 0.119595 0.119587 0.213024 0.213037 0.246062 0.246061 -0.306627 0.426401 0.426405 -0.178822 -0.178822 -0.226569 -0.226573 -0.133963 -0.133961 -0.199475 -0.199474 -0.021825 -0.021827 -0.014764 -0.014765 0.00000 -3.13500547e-07 -1.73738098e+00 3.30868004e-05 3.50913459e+02 2.67602599e-04 3.13168026e+02 -1.29683214e+01 4.46932199e-04 9.55925188e+01 -0.0008 -0.0007 -0.0005 3.4159 4.0365 6.2630 63.1350 65.8706 90.2229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.1348 65.8686 90.2228 96.4506 181.2737 182.5829 204.6846 226.4574 238.6089 278.7038 293.2487 331.4922 379.7824 400.7187 441.9862 450.6847 470.3048 500.3808 503.7265 506.4305 524.6890 553.6362 585.5320 611.8928 621.7561 626.9748 640.0456 681.4122 707.3662 738.8178 762.1984 768.4341 770.5232 802.5104 803.6475 821.7800 830.5216 845.9419 861.8218 886.8467 896.1391 899.4122 908.8144 959.2728 973.1198 983.3041 987.5196 993.0894 995.9870 1007.9790 1031.5543 1034.6343 1047.6968 1122.7336 1145.2712 1147.8981 1164.0226 1173.2919 1186.2169 1201.6540 1233.0538 1233.9458 1245.2788 1265.5588 1280.6794 1351.8848 1373.6713 1385.8100 1386.3377 1397.7568 1421.8223 1428.6763 1435.0298 1453.8142 1457.2015 1522.4654 1529.7722 1569.4439 1574.7120 1581.2677 1589.2058 1621.0416 1625.3628 1629.6817 3124.4518 3124.5435 3133.3360 3133.5090 3136.5340 3137.1839 3156.4791 3157.8625 3158.9427 3159.7247 3174.4070 3185.2177 5.0257 4.3165 5.2004 8.5929 4.2593 4.3099 5.2383 6.1980 5.0158 9.2416 4.9333 6.3701 5.5696 3.3914 4.8922 3.5251 4.1424 3.9259 5.6953 5.3100 3.6439 6.6763 3.3071 4.4210 7.1003 6.6835 7.6499 6.1386 4.4683 1.7008 3.6229 1.2389 2.3762 5.0635 2.3700 5.1149 3.9809 1.4820 2.1472 1.7999 1.5306 5.7051 6.2893 1.3726 1.3413 1.4085 1.4054 1.4764 3.5800 1.3802 2.2676 3.1147 2.4215 1.8172 1.3174 1.2890 1.4165 1.1022 1.3230 2.5265 2.7197 2.0197 2.3618 1.8550 1.6785 2.2082 2.7383 5.4307 3.1941 4.9720 3.3933 2.4761 3.7148 2.3011 2.9731 4.3876 4.6663 6.1400 6.7733 7.4334 7.4974 7.7254 6.5567 9.2437 1.0861 1.0862 1.0883 1.0883 1.0900 1.0905 1.0967 1.0977 1.0972 1.0973 1.0968 1.0942 0.0118 0.0110 0.0249 0.0471 0.0825 0.0847 0.1293 0.1873 0.1683 0.4229 0.2500 0.4124 0.4733 0.3209 0.5631 0.4219 0.5398 0.5792 0.8514 0.8024 0.5910 1.2057 0.6680 0.9753 1.6172 1.5480 1.8464 1.6793 1.3173 0.5470 1.2400 0.4310 0.8312 1.9213 0.9018 2.0352 1.6178 0.6249 0.9396 0.8340 0.7242 2.7191 3.0606 0.7442 0.7484 0.8024 0.8075 0.8579 2.0924 0.8262 1.4217 1.9644 1.5661 1.3496 1.0181 1.0007 1.1308 0.8940 1.0968 2.1495 2.4363 1.8119 2.1579 1.7505 1.6220 2.3777 3.0444 6.1448 3.6169 5.7232 4.0417 2.9777 4.5072 2.8655 3.7196 5.9920 6.4339 8.9106 9.8958 10.9508 11.1563 11.9607 10.2056 14.4645 6.2470 6.2477 6.2952 6.2960 6.3179 6.3234 6.4380 6.4497 6.4506 6.4549 6.5119 6.5408 0.0009 1.1916 0.3080 0.5719 0.0264 2.1375 6.2661 0.3461 0.6502 3.9573 0.0552 0.0008 0.5076 5.4308 11.2900 0.1200 0.8730 0.1504 1.9861 0.1149 23.2789 1.2284 0.4276 1.8072 4.6065 0.8169 2.3729 0.8986 0.4466 3.9016 39.9927 6.0203 81.7928 0.1012 53.6914 11.9101 1.0131 3.8398 12.2617 63.1108 0.0698 0.0001 9.4911 7.0877 0.1114 1.4584 0.0612 2.3806 21.8398 1.2662 21.8658 5.2521 1.2592 13.0603 1.1256 0.4816 1.5766 2.0446 2.9149 12.1986 6.8858 11.2231 3.6148 26.6281 0.1697 85.9069 6.2898 1.9293 0.5222 0.4605 2.0021 1.2535 23.6864 29.1253 2.2006 0.0128 11.4641 0.6732 11.8778 56.9754 24.8732 130.9497 4.2878 131.7275 0.8084 0.2033 2.2454 0.2289 23.6506 8.1355 37.8499 30.6924 34.5918 0.3339 4.4251 12.4606 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 0.10 -0.01 0.00 -0.10 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.06 -0.02 -0.02 -0.06 0.02 -0.03 0.20 -0.02 -0.03 -0.20 0.03 -0.05 0.18 -0.03 -0.05 -0.18 0.03 0.04 -0.10 -0.03 0.04 0.10 0.03 -0.02 -0.03 -0.03 -0.02 0.03 0.03 0.06 -0.20 -0.03 0.06 0.20 0.03 0.02 -0.17 -0.03 0.02 0.17 0.01 -0.04 0.26 -0.01 -0.04 -0.26 0.04 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