Gaussian 09 GINC-KIMIK2029 CBGUSER 000225275 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:15,22,23,17,19,18,20,21,16,14,9,11,10,12,13,8,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41SO1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s7;s5;s6;s5;s6;s7;s8;s8;s13;s9;s10;s11;s12;s14s16;s17s19;s18s20;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4262.inp" -scrdir="/scratch/" chk=000225275.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225275 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 32 16 16 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 7 5 6 24 9 11 10 12 8 13 14 15 17 25 18 26 19 27 20 28 16 29 21 30 31 32 33 21 34 22 35 23 36 22 37 23 38 39 40 41 1.4594 1.4535 1.7952 1.731 1.5053 1.5084 1.126 1.4045 1.4039 1.4052 1.4029 1.4024 1.4045 1.41 1.4906 1.3977 1.0876 1.3972 1.0874 1.3963 1.0964 1.3971 1.0969 1.3925 1.0987 1.3925 1.0883 1.0989 1.0976 1.1132 1.4019 1.0878 1.3978 1.0889 1.3981 1.0887 1.3988 1.0895 1.3982 1.0895 1.0911 1.0879 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 5 5 6 4 4 9 4 4 10 1 1 8 7 7 14 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 8 8 21 8 8 8 31 31 32 13 13 21 9 9 22 10 10 23 11 11 22 12 12 23 14 14 16 17 17 19 18 18 20 1 1 1 1 1 1 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 5 6 24 6 24 24 9 11 11 10 12 12 8 13 13 14 15 15 17 25 25 18 26 26 19 27 27 20 28 28 16 29 29 21 30 30 31 32 33 32 33 33 21 34 34 22 35 35 23 36 36 22 37 37 23 38 38 16 39 39 19 40 40 20 41 41 118.4126 108.6953 108.2005 106.9871 109.8311 103.7224 111.3731 111.5119 106.8788 110.8606 108.5663 107.4446 119.2362 121.2996 119.4617 118.7138 121.8094 119.47 123.2179 117.0263 119.7447 119.2179 122.193 118.5872 120.1325 120.3419 119.5242 120.1727 120.3053 119.5219 120.109 120.1529 119.7381 120.0385 120.6573 119.3005 120.8514 119.5599 119.588 120.5037 119.654 119.8416 112.7267 112.1283 112.3676 106.7093 105.5114 106.9257 119.4266 120.3398 120.2334 120.258 119.7608 119.981 120.2325 119.7798 119.9877 120.3401 119.6574 120.0022 120.4225 119.5585 120.0188 120.2495 119.9676 119.7828 119.6983 120.1628 120.1387 119.6632 120.1719 120.1647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 6 6 24 24 1 1 5 5 24 24 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 13 13 1 1 8 8 7 7 15 15 7 7 7 14 14 14 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 13 13 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 6 24 5 6 24 5 6 24 8 13 8 13 8 13 9 11 9 11 9 11 10 12 10 12 10 12 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 14 15 14 15 16 29 16 29 21 30 21 30 31 32 33 31 32 33 22 35 22 35 23 36 23 36 22 37 22 37 23 38 23 38 21 34 21 34 16 39 16 39 14 39 14 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 -60.8483 63.5733 -179.2762 170.204 -65.3744 51.7761 54.1164 178.5381 -64.3115 -165.6726 13.1075 -35.0535 143.7266 79.0109 -102.209 -125.4139 55.1698 109.7987 -69.6177 -8.0036 172.58 133.4065 -47.5537 -101.8846 77.1552 16.5993 -164.3609 -179.6659 -0.1023 -0.2386 179.3249 179.5834 -0.5012 0.1684 -179.9162 179.3216 -0.634 0.2588 -179.6968 -179.3389 1.3597 -0.3062 -179.6075 179.6909 -0.8186 0.9426 -179.567 -179.654 0.0342 -0.8295 178.8588 -0.5289 179.7808 179.9622 0.2719 160.293 -79.2544 41.2219 -20.2134 100.2391 -139.2845 0.1307 179.9633 -179.4364 0.3962 -0.1089 179.8244 179.847 -0.2196 0.0103 -179.8171 -179.9055 0.2672 0.205 -179.6129 179.5158 -0.3021 0.2806 -179.8832 -179.4076 0.4286 -0.0163 -179.879 179.6734 -0.1893 0.1433 -179.9938 -179.693 0.1699 0.049 179.8658 -179.7832 0.0336 0.0049 179.8512 -179.9283 -0.082 -0.1196 -179.9365 179.7071 -0.1097 -0.053 -179.8993 179.764 -0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 14339 LenP2D= 45257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.29D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00342 0.00706 0.00909 0.01267 0.01520 0.01546 0.01646 0.01810 0.02023 0.02032 0.02062 0.02070 0.02072 0.02077 0.02093 0.02095 0.02107 0.02109 0.02110 0.02113 0.02115 0.02119 0.02120 0.02121 0.02126 0.02127 0.02130 0.02138 0.02150 0.02313 0.02366 0.02922 0.06029 0.07085 0.07197 0.07298 0.07796 0.08632 0.08899 0.13284 0.15180 0.15926 0.15972 0.15993 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16011 0.16041 0.16057 0.16131 0.17814 0.18757 0.20324 0.21228 0.21988 0.21998 0.22000 0.22039 0.22071 0.22892 0.23519 0.23632 0.24695 0.25171 0.25289 0.27366 0.30670 0.31025 0.31766 0.32366 0.32436 0.33217 0.33702 0.33831 0.33903 0.34018 0.34131 0.34713 0.34870 0.34890 0.34949 0.34988 0.34999 0.35058 0.35067 0.35091 0.35115 0.35496 0.36440 0.41253 0.41373 0.41602 0.41722 0.42424 0.42610 0.44841 0.44958 0.45447 0.45574 0.45797 0.45917 0.45955 0.46006 0.46128 0.46548 0.47909 0.51519 0.56796 0.92893 RFO step: Lambda=-1.26737947D-07. 1 2 3 0.00239981 0.00000206 0.00000000 0.00000097 0.00000043 0.00000043 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 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D101 D102 D103 D104 D105 3.10771 3.09864 4.08052 3.62393 2.81381 2.82738 2.08299 2.69428 2.68829 2.68602 2.69038 2.67573 2.65485 2.68667 2.86933 2.66168 2.07351 2.66589 2.07263 2.66467 2.06451 2.66435 2.06953 2.66869 2.07032 2.67047 2.07186 2.08348 2.09526 2.08509 2.67089 2.06885 2.67367 2.06984 2.67145 2.07004 2.67326 2.07015 2.67333 2.07017 2.07056 2.07043 2.07050 2.07662 1.86289 1.83751 1.89544 1.91178 1.86934 1.84322 1.81465 1.68686 2.14684 1.95262 1.94870 2.06363 2.15198 2.06757 2.05988 2.14891 2.07429 2.11906 1.99388 2.16926 2.01617 2.16520 2.10181 2.11208 2.08382 2.08726 2.10809 2.08531 2.08975 2.10244 2.09453 2.08607 2.09721 2.08860 2.09487 2.06909 2.07883 2.13514 2.12590 2.06696 2.09030 1.92894 1.94386 1.94048 1.86975 1.90839 1.87004 2.08397 2.09336 2.10585 2.09325 2.09244 2.09749 2.09366 2.09227 2.09718 2.10302 2.08761 2.09255 2.10396 2.08577 2.09334 2.10196 2.08710 2.09409 2.08800 2.09743 2.09774 2.08844 2.09669 2.09788 -1.00427 1.27716 -3.01080 3.02005 -0.98170 1.01353 0.95685 -3.04490 -1.04967 -2.98391 0.11191 -0.73166 2.36417 1.32087 -1.86649 -1.51974 1.62045 2.69155 -0.45145 0.29521 -2.84779 2.11507 -1.01086 -2.08266 1.07459 0.31512 -2.81082 3.14067 -0.00859 0.00042 3.13434 -3.13957 0.02060 0.00062 -3.12239 3.11602 -0.01643 -0.04054 3.11019 -3.13042 0.08719 0.02695 -3.03862 3.09425 -0.05035 0.00317 -3.14143 -3.09929 0.02579 -0.00498 3.12011 0.00140 -3.13304 -3.13730 0.01144 2.89722 -1.30973 0.77451 -0.24753 1.82871 -2.37024 -0.00286 3.13722 -3.13677 0.00331 0.02283 -3.13155 -3.12793 0.00088 0.00081 -3.13880 3.12391 -0.01570 0.00416 -3.12148 3.06945 -0.05618 0.00212 3.13921 -3.12240 0.01469 -0.00404 -3.13663 3.13031 -0.00228 0.00219 3.13474 -3.13487 -0.00232 0.00426 3.14009 -3.13583 0.00001 0.00885 3.13073 -3.11993 0.00196 -0.00325 -3.13908 3.13635 0.00052 -0.02230 3.13901 3.10326 -0.01861 0.00012 -0.00012 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 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0.00006 -0.00002 0.00032 -0.00033 0.00005 -0.00060 -0.00003 -0.00029 0.00023 -0.00004 -0.00016 -0.00015 0.00046 0.00048 0.00019 0.00019 0.00017 -0.00049 -0.00049 -0.00051 0.00023 0.00033 -0.00025 -0.00014 -0.00010 0.00001 0.00006 0.00016 0.00051 0.00005 0.00013 -0.00033 -0.00014 -0.00007 -0.00006 0.00001 -0.00039 -0.00008 -0.00011 0.00020 0.00000 0.00013 -0.00002 0.00011 0.00028 0.00015 -0.00003 -0.00016 0.00027 0.00001 0.00017 -0.00009 0.00001 0.00004 -0.00009 -0.00007 -0.00064 -0.00038 -0.00018 0.00008 0.00010 0.00008 0.00003 0.00001 0.00027 -0.00002 0.00065 0.00023 -0.00012 -0.00004 -0.00001 -0.00003 0.00001 0.00018 -0.00006 0.00000 0.00004 0.00004 -0.00014 0.00002 0.00004 -0.00005 0.00003 0.00001 0.00003 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00006 0.00003 0.00006 0.00001 0.00003 0.00002 0.00010 0.00001 0.00006 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00020 -0.00012 -0.00010 0.00007 0.00012 0.00027 -0.00011 -0.00002 -0.00030 0.00012 0.00017 0.00000 0.00013 -0.00015 0.00002 -0.00017 0.00023 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00007 0.00006 -0.00002 0.00005 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00007 0.00008 0.00013 0.00000 0.00013 -0.00001 -0.00017 -0.00010 0.00002 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00009 0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00177 -0.00170 -0.00181 -0.00149 -0.00142 -0.00153 -0.00181 -0.00175 -0.00185 -0.00003 0.00019 -0.00027 -0.00005 0.00003 0.00025 0.00214 0.00192 0.00218 0.00196 0.00180 0.00159 -0.00188 -0.00198 -0.00197 -0.00207 -0.00153 -0.00163 -0.00037 -0.00013 -0.00017 0.00008 0.00017 0.00053 -0.00004 0.00031 0.00005 -0.00007 0.00015 0.00003 0.00001 -0.00008 -0.00009 -0.00018 0.00023 -0.00041 -0.00001 -0.00065 -0.00005 -0.00028 0.00018 -0.00006 -0.00010 -0.00012 0.00052 0.00050 -0.00006 0.00000 -0.00003 -0.00074 -0.00067 -0.00071 0.00009 0.00019 -0.00015 -0.00005 -0.00007 -0.00003 0.00005 0.00009 0.00033 0.00007 -0.00002 -0.00028 -0.00005 0.00000 0.00004 0.00008 -0.00023 -0.00007 0.00001 0.00017 0.00004 0.00007 0.00006 0.00009 0.00013 0.00011 -0.00003 -0.00006 0.00019 0.00010 0.00009 0.00000 -0.00007 0.00001 -0.00011 -0.00003 -0.00040 -0.00032 -0.00014 -0.00006 0.00012 0.00004 0.00008 0.00000 3.10798 3.09862 4.08117 3.62416 2.81369 2.82734 2.08298 2.69425 2.68831 2.68620 2.69032 2.67573 2.65489 2.68670 2.86919 2.66169 2.07355 2.66583 2.07266 2.66469 2.06453 2.66442 2.06952 2.66867 2.07030 2.67046 2.07187 2.08352 2.09532 2.08512 2.67095 2.06886 2.67369 2.06985 2.67155 2.07006 2.67332 2.07016 2.67330 2.07018 2.07057 2.07044 2.07051 2.07642 1.86278 1.83741 1.89551 1.91190 1.86960 1.84311 1.81464 1.68655 2.14696 1.95278 1.94869 2.06376 2.15184 2.06759 2.05971 2.14914 2.07423 2.11904 1.99389 2.16928 2.01617 2.16514 2.10187 2.11206 2.08387 2.08724 2.10813 2.08527 2.08975 2.10246 2.09447 2.08610 2.09722 2.08857 2.09489 2.06907 2.07885 2.13514 2.12590 2.06689 2.09038 1.92907 1.94386 1.94061 1.86973 1.90823 1.86994 2.08399 2.09339 2.10580 2.09328 2.09239 2.09752 2.09366 2.09226 2.09720 2.10299 2.08763 2.09257 2.10401 2.08568 2.09338 2.10195 2.08716 2.09403 2.08798 2.09745 2.09774 2.08841 2.09672 2.09789 -1.00604 1.27546 -3.01260 3.01856 -0.98312 1.01200 0.95504 -3.04665 -1.05153 -2.98394 0.11210 -0.73193 2.36412 1.32090 -1.86624 -1.51761 1.62237 2.69373 -0.44949 0.29701 -2.84620 2.11319 -1.01285 -2.08463 1.07251 0.31359 -2.81245 3.14030 -0.00871 0.00025 3.13442 -3.13940 0.02113 0.00057 -3.12208 3.11607 -0.01650 -0.04039 3.11023 -3.13041 0.08712 0.02686 -3.03880 3.09448 -0.05077 0.00316 3.14110 -3.09934 0.02551 -0.00480 3.12005 0.00130 -3.13317 -3.13678 0.01194 2.89715 -1.30973 0.77447 -0.24827 1.82804 -2.37095 -0.00277 3.13742 -3.13693 0.00326 0.02276 -3.13157 -3.12788 0.00097 0.00114 -3.13873 3.12388 -0.01598 0.00411 -3.12148 3.06949 -0.05610 0.00189 3.13914 -3.12239 0.01486 -0.00400 -3.13656 3.13037 -0.00219 0.00232 3.13484 -3.13490 -0.00238 0.00445 3.14020 -3.13573 0.00001 0.00878 3.13075 -3.12004 0.00193 -0.00366 -3.13940 3.13621 0.00046 -0.02218 3.13905 3.10334 -0.01861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000018 0.007804 0.002400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.478156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 7 5 6 24 9 11 10 12 8 13 14 15 17 25 18 26 19 27 20 28 16 29 21 30 31 32 33 21 34 22 35 23 36 22 37 23 38 39 40 41 1.6445 1.6397 2.1593 1.9177 1.489 1.4962 1.1023 1.4258 1.4226 1.4214 1.4237 1.4159 1.4049 1.4217 1.5184 1.4085 1.0973 1.4107 1.0968 1.4101 1.0925 1.4099 1.0951 1.4122 1.0956 1.4132 1.0964 1.1025 1.1088 1.1034 1.4134 1.0948 1.4148 1.0953 1.4137 1.0954 1.4146 1.0955 1.4147 1.0955 1.0957 1.0956 1.0957 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 5 5 6 4 4 9 4 4 10 1 1 8 7 7 14 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 8 8 21 8 8 8 31 31 32 13 13 21 9 9 22 10 10 23 11 11 22 12 12 23 14 14 16 17 17 19 18 18 20 1 1 1 1 1 1 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 5 6 24 6 24 24 9 11 11 10 12 12 8 13 13 14 15 15 17 25 25 18 26 26 19 27 27 20 28 28 16 29 29 21 30 30 31 32 33 32 33 33 21 34 34 22 35 35 23 36 36 22 37 37 23 38 38 16 39 39 19 40 40 20 41 41 118.9814 106.736 105.2815 108.6005 109.5371 107.1051 105.6088 103.9719 96.6497 123.0049 111.8768 111.6521 118.2372 123.2997 118.4631 118.0226 123.1236 118.8479 121.4129 114.2409 124.2897 115.5179 124.057 120.4249 121.0133 119.394 119.5912 120.7846 119.4796 119.7337 120.4608 120.0078 119.5229 120.1614 119.6678 120.0271 118.5501 119.1082 122.3346 121.8052 118.4281 119.7655 110.5201 111.3751 111.1812 107.1288 109.3429 107.1454 119.4027 119.9407 120.6561 119.9345 119.888 120.1774 119.9579 119.8785 120.1596 120.4943 119.6111 119.8946 120.5481 119.5058 119.9398 120.4337 119.5819 119.9824 119.6336 120.1737 120.1919 119.6589 120.1317 120.1998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 2 3 3 3 7 7 7 2 2 3 3 4 4 1 1 6 6 24 24 1 1 5 5 24 24 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 13 13 1 1 8 8 7 7 15 15 7 7 7 14 14 14 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 13 13 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 6 24 5 6 24 5 6 24 8 13 8 13 8 13 9 11 9 11 9 11 10 12 10 12 10 12 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 14 15 14 15 16 29 16 29 21 30 21 30 31 32 33 31 32 33 22 35 22 35 23 36 23 36 22 37 22 37 23 38 23 38 21 34 21 34 16 39 16 39 14 39 14 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 -57.5407 73.176 -172.506 173.0362 -56.2471 58.0709 54.8236 -174.4597 -60.1417 -170.9656 6.4122 -41.9211 135.4567 75.6803 -106.9419 -87.0749 92.8448 154.2142 -25.8661 16.9142 -163.1661 121.1848 -57.9182 -119.3278 61.5692 18.0548 -161.0481 179.9474 -0.4919 0.0238 179.5845 -179.8842 1.1806 0.0353 -178.9 178.535 -0.9413 -2.3227 178.201 -179.3599 4.9958 1.5442 -174.1001 177.2875 -2.8851 0.1817 180.0091 -177.5765 1.4776 -0.2852 178.7689 0.0803 -179.5101 -179.7539 0.6557 165.9983 -75.0419 44.3759 -14.1823 104.7775 -135.8047 -0.1641 179.7497 -179.7239 0.1899 1.308 -179.4244 -179.217 0.0506 0.0464 -179.8399 178.9867 -0.8995 0.2381 -178.8477 175.8666 -3.2191 0.1216 179.8634 -178.9003 0.8415 -0.2317 -179.7156 179.3534 -0.1305 0.1253 179.6071 -179.6146 -0.1328 0.2439 179.914 -179.6696 0.0004 0.5069 179.3777 -178.7586 0.1122 -0.1863 -179.8563 179.6996 0.0296 -1.2779 179.8521 177.8039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 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5.162295 5.903903 2.444281 6.324824 2.452341 5.715991 4.890796 6.315854 6.681006 5.407259 1.414843 7.432546 1.414626 6.927113 6.097919 0.000000 5.331861 5.544078 5.205323 4.339310 5.307592 2.844280 7.146104 7.802026 6.593734 2.445480 5.352915 2.452886 7.976542 9.192888 7.353445 9.339551 7.674058 1.413670 6.637980 1.414666 9.877240 7.697743 0.000000 2.535524 3.836462 3.116108 1.102270 2.157606 2.161153 3.269284 3.481597 2.606234 2.605381 3.460446 3.459609 4.373546 4.733777 3.135466 5.421114 4.007251 4.009855 4.605706 4.604364 5.563157 4.829841 4.830516 0.000000 3.648836 4.642500 4.748537 2.692412 2.184583 4.120693 3.161666 3.204319 1.097255 4.749772 3.442505 5.191356 3.797279 3.858174 3.512381 4.368773 2.171216 6.142758 3.914419 6.488101 4.388366 3.436513 6.896378 2.341258 0.000000 4.267326 5.370634 4.203952 2.689146 3.834549 2.181198 5.468453 5.594076 4.551133 1.096788 4.712513 3.443665 6.611856 6.889912 4.814628 7.729312 5.822614 2.174372 5.948199 3.914881 7.842906 6.428071 3.437858 2.339060 4.392259 0.000000 3.887432 3.442015 5.165747 2.802477 2.184445 2.843051 4.983216 6.057017 3.442605 4.046844 1.092489 2.558278 5.119936 7.078978 6.480140 6.314470 3.922113 4.786855 2.167971 3.621971 7.194612 3.437421 4.613764 3.841652 4.352574 4.691617 0.000000 3.041399 2.459420 3.814148 2.801236 3.248739 2.183964 4.744466 5.859118 4.635816 3.441381 2.973500 1.095147 5.119850 7.092139 6.092401 6.509311 5.527864 3.924061 4.229486 2.175439 7.372125 5.365179 3.442924 3.827014 5.217788 4.348335 2.194129 0.000000 2.837980 2.356543 4.191996 4.189915 3.863565 5.226372 2.161351 3.465108 4.004106 6.509379 4.174163 5.313272 1.095565 3.917112 4.753248 2.202190 4.432709 7.629785 4.582316 6.634099 3.449568 4.704852 7.687644 4.671313 4.295499 6.782678 4.585006 4.557679 0.000000 5.083740 6.224535 5.384928 5.893749 6.031417 7.211365 3.398155 2.169666 5.245377 7.761518 7.237770 8.150410 3.918866 1.096382 2.734479 3.443445 5.875338 9.093712 7.703234 9.419777 2.176558 7.105519 9.852309 5.298989 4.410445 7.305546 7.987368 8.002239 5.013400 0.000000 4.359453 5.877673 4.072365 4.953937 5.632540 5.978762 3.474345 2.166726 5.212790 6.189048 6.995678 7.058936 4.652921 2.646564 1.102530 4.881419 6.286172 7.410211 7.825748 8.140312 4.054082 7.525678 8.306960 4.121897 4.269932 5.623070 7.555140 7.188797 5.600348 2.376124 0.000000 3.446594 5.039518 3.484618 3.381809 4.091724 4.445364 3.031593 2.182213 3.771165 4.631120 5.499642 5.657793 4.336439 3.193330 1.108766 4.912453 4.994887 5.939128 6.398293 6.761434 4.444284 6.195421 6.891656 2.435689 2.851148 4.030690 6.059866 5.898420 5.114267 3.349554 1.779046 0.000000 2.971986 4.537196 2.322069 3.836984 4.841936 4.606627 2.837857 2.175690 4.890717 4.886206 6.112753 5.547093 4.200751 3.365115 1.103384 4.914022 6.160360 6.014341 7.166853 6.550271 4.573066 7.194106 6.766242 3.183982 4.191305 4.545348 6.452595 5.699327 4.901180 3.633802 1.799694 1.779923 0.000000 4.978408 4.875938 6.114033 6.171010 5.638789 7.443742 3.417823 3.973181 5.144306 8.608074 6.074208 7.746536 2.176280 3.447998 5.491337 1.094789 5.134425 9.853760 6.061321 9.106798 2.184977 5.611738 10.080181 6.349909 5.178478 8.656265 6.742142 7.055813 2.544739 4.350594 5.954303 5.988165 5.989537 0.000000 5.546545 5.989319 6.932816 4.674183 3.456281 5.992654 4.771345 5.004443 2.172807 6.769334 3.925088 6.776696 4.682332 5.092964 5.727949 4.795904 1.095311 8.068192 3.440734 8.076636 4.996621 2.181624 8.651618 4.680147 2.496138 6.532483 5.017394 6.576824 4.982777 5.646580 6.334449 5.211142 6.514315 5.158896 0.000000 5.991716 6.725950 5.637295 4.675670 5.779954 3.451973 7.557339 7.840228 6.770904 2.174799 6.222061 3.926352 8.632260 9.204996 7.032056 9.878024 7.945770 1.095419 7.483318 3.439994 10.126904 8.265019 2.180466 4.683767 6.795701 2.500398 5.794599 5.019109 8.606004 9.652678 7.814352 6.384286 6.516301 10.755161 8.764696 0.000000 5.693798 5.101449 7.213284 4.730386 3.448038 5.191729 6.118371 7.161346 3.912654 6.292498 2.171387 5.045466 5.791747 7.808051 7.892577 6.602511 3.439014 7.088533 1.095476 6.017423 7.567346 2.178528 6.967647 5.576505 5.009887 6.734060 2.489763 4.557096 5.218652 8.718995 8.875938 7.457317 8.143949 6.712265 4.347293 8.012433 0.000000 5.192169 4.738574 5.360366 4.734120 5.398059 3.445561 7.052228 8.033241 6.817913 3.913335 5.019559 2.170105 7.550667 9.358750 7.964294 8.955642 7.720093 3.438246 6.189089 1.095487 9.767480 7.453439 2.179058 5.572855 7.348482 5.009877 4.030132 2.498053 6.987308 10.191973 9.010415 7.700950 7.373000 9.513967 8.786164 4.346331 6.276241 0.000000 5.786408 6.343909 6.542258 6.813973 6.509201 8.212392 3.873171 3.460998 5.664975 9.090008 7.367078 8.878208 3.434331 2.174008 4.725781 2.178525 5.811202 10.433825 7.476145 10.244058 1.095693 6.759304 10.961162 6.570496 5.212253 8.842410 8.167756 8.438095 4.364248 2.498361 4.723874 5.301278 5.491656 2.519157 5.490292 11.166172 8.334649 10.849358 0.000000 6.358024 6.179094 7.934898 5.432592 3.944743 6.404633 6.047627 6.757738 3.437950 7.382169 3.444276 6.729264 5.615742 7.005384 7.612066 5.940387 2.181843 8.457326 2.181842 7.900273 6.635322 1.095623 8.689267 5.902058 4.341729 7.474488 4.339756 6.333020 5.408558 7.764254 8.400790 7.144917 8.184759 5.978029 2.516119 9.275168 2.511605 8.366993 7.165097 0.000000 6.358872 6.494215 6.124246 5.434868 6.378475 3.939939 8.200120 8.851120 7.669173 3.439057 6.341761 3.444702 9.020804 10.250954 8.356470 10.395015 8.720468 2.180366 7.579515 2.181993 10.944927 8.685668 1.095660 5.902897 7.978679 4.343234 5.539055 4.346453 8.697784 10.897310 9.281490 7.905983 7.718040 11.122729 9.703860 2.514029 7.821105 2.512610 12.031851 9.648505 0.000000 0.3607345 0.1912984 0.1528047 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= 262 263 264 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 14133 LenP2D= 44159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.26D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.26377910693 -1319.26929311409 -0.005514007158 -1319.71321154546 -0.443918431371 -1319.71406774881 -0.000856203350 -1319.89064916342 -0.176581414607 -1319.89854314767 -0.007893984253 -1319.89980606381 -0.001262916142 -1319.89993574324 -0.000129679428 -1319.89994413705 -0.000008393812 -1319.89994510614 -0.000000969084 -1319.89977455336 0.000170552779 -1319.89977541086 -0.000000857506 -1319.89977515766 0.000000253202 -1319.89977553851 -0.000000380847 -1319.89977555265 -0.000000014140 -1319.89977555421 -0.000000001566 -1319.89977555437 -0.000000000151 -1319.89977555440 -0.000000000034 -1319.89977555434 0.000000000062 -1319.89977555 19 1.316329530513e+03 -7.287899157088e+03 2.552944728597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73186619e-01 1.27866659e+00 1.35180574e+00 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 16 8 8 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 1 1 1 1 1 1 0.037503379 0.059335941 0.081338616 -0.032157498 0.064342565 -0.160882051 -0.042627007 -0.176571264 0.027531238 -0.024332196 0.029218575 0.051094675 0.005060440 -0.003704892 0.001893328 0.002807075 -0.007516243 0.000273532 0.064982273 0.018988849 0.004739444 -0.000142756 -0.008597913 0.010342278 0.000424433 -0.002139541 0.002210018 0.002687227 -0.001139421 0.002598013 -0.006644589 -0.001156981 -0.011785240 0.002533203 0.004933228 -0.013759521 -0.010607740 0.008168853 -0.013628503 -0.001643694 -0.001744835 0.000161151 -0.009083406 -0.024798927 0.005582626 0.006025695 0.003073046 -0.002564403 0.002698252 0.004356593 0.009610557 -0.005386046 -0.000555265 0.009111911 -0.000651899 0.004850955 -0.007949590 -0.004000747 0.001148480 -0.007734010 0.011839740 0.005796518 -0.000971196 0.003069699 0.009591818 -0.000213027 -0.009605921 -0.000836049 -0.001345783 0.000637453 0.001943110 -0.014940087 0.000550816 -0.004372275 0.004755791 0.003625270 -0.001305060 0.005261719 0.001344801 0.001589432 0.002415726 -0.001833804 -0.002224904 0.002934452 -0.000198236 -0.002403326 0.002018142 0.000705008 -0.003118908 0.003588886 0.005689606 0.002529925 0.002412032 -0.004066469 0.003176921 0.004663677 0.003008761 0.007099329 0.003056926 0.001435467 0.002976379 -0.002993844 0.001556761 0.002077683 0.003982065 -0.002690452 -0.000797394 0.003943391 -0.000180940 0.002243215 -0.003585564 -0.001812753 0.000353026 -0.003722217 0.003301885 0.000608884 0.000547306 0.001628499 0.005081297 0.000243237 -0.005449589 -0.000501426 -0.000235702 0.176571264 0.026801833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1319.98720489432 -1319.98731348717 -0.000108592851 -1319.98729428511 0.000019202054 -1319.98731452445 -0.000020239333 -1319.98738573954 -0.000071215096 -1319.98738578705 -0.000000047511 -1319.98738599438 -0.000000207326 -1319.98738619603 -0.000000201652 -1319.98738647074 -0.000000274706 -1319.98738647180 -0.000000001068 -1319.98738647239 -0.000000000583 -1319.98738647245 -0.000000000064 -1319.98738647251 -0.000000000057 -1319.98738647 13 1.314124349140e+03 -7.117852498938e+03 2.469822532414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V -88.256607 -18.746473 -18.746415 -9.960472 -9.950245 -9.944134 -9.935139 -9.929421 -9.924880 -9.924171 -9.923000 -9.922473 -9.922073 -9.920837 -9.919281 -9.918072 -9.917673 -9.916018 -9.913555 -9.912935 -9.910738 -9.908647 -9.900555 -7.849295 -5.869616 -5.867698 -5.865155 -0.940659 -0.854060 -0.801529 -0.799437 -0.783525 -0.735351 -0.717895 -0.703080 -0.689593 -0.685756 -0.680363 -0.643594 -0.632604 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-0.02377 0.00243 0.02619 -0.01388 0.02809 0.00562 -0.00896 -0.07443 -0.01311 -0.02475 -0.03038 -0.00080 0.00191 0.00375 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74109 1.22727 0.97908 1.00432 1.13633 0.65233 1.79700 1.79616 1.79688 0.21021 0.20895 0.20934 0.68820 0.69163 0.69529 0.56987 0.34837 0.40484 1.13284 0.85894 0.97634 1.01460 1.22761 1.14540 0.89095 0.50547 0.47117 0.33414 1.13286 0.85892 0.97767 1.02031 1.20989 0.83944 1.20771 0.49687 0.30345 0.49778 1.17450 0.81368 0.72302 0.86489 0.85751 0.85927 0.83540 0.15085 0.10298 0.29596 1.17437 0.81396 0.75340 0.38495 0.86984 0.87465 0.85249 -0.06018 -0.17829 -0.04900 1.17436 0.81396 0.75269 0.39154 0.86900 0.81083 0.91815 -0.16249 0.14919 -0.23678 1.17447 0.81375 0.74384 0.64033 0.77745 0.87239 0.90643 0.04102 0.18024 0.07199 1.17443 0.81393 0.75908 0.39253 0.90746 0.80351 0.85725 -0.16823 0.08706 -0.08401 1.17440 0.81398 0.75545 0.55101 0.85112 0.91632 0.83806 0.14493 0.11188 0.21629 1.17441 0.81400 0.75508 0.55548 0.91408 0.77195 0.91778 0.09559 0.22318 0.20013 1.17439 0.81396 0.75535 0.56622 0.87884 0.89805 0.83026 0.20233 0.04065 0.19692 1.17438 0.81398 0.75454 0.56347 0.92144 0.76970 0.92244 0.04369 0.23847 0.13902 1.17440 0.81402 0.75753 0.54725 0.91617 0.80023 0.89468 -0.02999 0.16291 0.19678 1.17441 0.81405 0.75492 0.54492 0.90068 0.82140 0.88510 0.06133 0.21624 0.20899 1.17416 0.81429 0.71996 0.74488 0.93099 0.90992 0.90016 0.23605 0.19912 0.19865 1.17441 0.81415 0.75516 0.53876 0.90722 0.81891 0.87929 0.02840 0.20631 0.11393 1.17441 0.81414 0.75482 0.53016 0.87024 0.89890 0.83920 0.18717 0.00405 0.15981 1.17441 0.81414 0.75572 0.52430 0.90973 0.77818 0.91829 0.04975 0.23142 0.06765 1.17441 0.81411 0.75542 0.53077 0.85563 0.91182 0.83843 0.08782 0.09274 0.17362 1.17441 0.81411 0.75490 0.53921 0.90958 0.76813 0.92828 0.03378 0.20755 0.12718 1.17444 0.81414 0.75882 0.52456 0.93709 0.79886 0.86232 0.14593 0.14998 0.05114 1.17443 0.81415 0.75732 0.54242 0.85271 0.92061 0.82308 0.10322 0.14051 0.10793 1.17443 0.81415 0.75721 0.53869 0.92878 0.76660 0.90233 0.14737 0.21515 -0.01233 0.51320 0.21676 0.51621 0.25418 0.51623 0.25515 0.51605 0.23353 0.50977 0.19261 0.50394 0.19318 0.51504 0.24552 0.51087 0.25957 0.50832 0.27462 0.49874 0.20016 0.51432 0.24527 0.51571 0.25290 0.51571 0.25484 0.51537 0.25394 0.51557 0.25279 0.51500 0.25258 0.51540 0.25138 0.51556 0.25245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O 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 H H H H H H 0.842827 -0.557453 -0.544910 -0.678071 0.563794 0.519553 -0.221928 0.456993 -0.373441 -0.421697 -0.356971 -0.341139 -0.233989 -0.382042 -0.828177 -0.236530 -0.232889 -0.223587 -0.234774 -0.257116 -0.217269 -0.236366 -0.232381 0.270037 0.229617 0.228613 0.250420 0.297623 0.302877 0.239444 0.229557 0.217066 0.301107 0.240410 0.231396 0.229442 0.230689 0.231636 0.232423 0.233215 0.231990 0.00000 7.16886477e-01 1.44015841e+00 1.58458208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8221 3.6605 4.0276 5.7394 -114.9655 -146.1807 -140.4502 2.2965 4.5943 -13.1402 18.9000 -12.3153 -6.5847 2.2965 4.5943 -13.1402 -1.2995 122.4325 39.4274 21.2252 -11.0385 2.0865 -5.1290 11.3869 16.1987 3.4485 -5368.6170 -2791.7146 -1158.6941 147.9947 6.0536 -9.7900 -85.9142 -50.9899 -40.5747 -1538.0080 -1112.5877 -668.6699 -86.9085 30.1876 5.5327 0 -1319.9873865 9.458E-9 3.36E-5 14.0516827,-9.1561065,-4.8955762,1.7073728,3.4157556,-9.7693876 C01 [X(C20H18O2S1)] 0.7168865 1.4401584 1.5845821 @ -0.000025008 -0.000157209 0.000196468 -0.000017616 0.000039036 -0.000105064 0.000026416 0.000113912 -0.000029828 0.000050691 -0.000013282 -0.000032243 0.000020878 0.000004462 0.000033494 0.000002316 0.000017092 -0.000103664 -0.000003603 -0.000010132 -0.000022745 0.000003459 -0.000046701 0.000027100 -0.000017860 -0.000008980 -0.000013613 -0.000046240 -0.000010453 0.000033686 -0.000006754 -0.000022844 -0.000020812 0.000028480 0.000004528 0.000022547 0.000018209 0.000038237 -0.000000768 0.000015340 0.000032132 -0.000007659 0.000016716 0.000025222 -0.000032656 -0.000027652 0.000000847 -0.000028319 -0.000001757 0.000010854 0.000001194 0.000029992 -0.000007324 0.000035783 -0.000030207 0.000010780 -0.000004062 -0.000043702 -0.000019290 0.000021007 0.000015912 -0.000003454 0.000035679 0.000018096 0.000009267 -0.000005340 -0.000011939 -0.000001869 -0.000046432 -0.000014685 -0.000001964 -0.000008668 0.000008967 -0.000005898 0.000007355 0.000009785 -0.000003189 0.000012512 -0.000023664 -0.000017384 -0.000002313 0.000007152 0.000014556 0.000004479 0.000003073 -0.000006750 0.000000941 -0.000007169 -0.000002556 0.000010322 0.000004409 -0.000009060 0.000009842 -0.000007954 0.000018281 0.000018342 -0.000000702 -0.000000257 0.000015974 0.000005396 0.000006519 -0.000001067 0.000003878 0.000002294 0.000002379 -0.000001573 -0.000003610 0.000008245 -0.000006233 0.000000142 -0.000008666 0.000005174 -0.000002745 -0.000009079 0.000006490 0.000009280 -0.000004407 0.000000550 0.000006618 -0.000009596 -0.000007061 -0.000009109 -0.000000350 304.2777999999998 AuxInfo=1/0/N:15,22,23,17,19,18,20,21,16,14,9,11,10,12,13,8,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41SO1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s7;s5;s6;s5;s6;s7;s8;s8;s13;s9;s10;s11;s12;s14s16;s17s19;s18s20;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000225275 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:15,22,23,17,19,18,20,21,16,14,9,11,10,12,13,8,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41SO1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s7;s5;s6;s5;s6;s7;s8;s8;s13;s9;s10;s11;s12;s14s16;s17s19;s18s20;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13450.inp" -scrdir="/scratch/" chk=000225275-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225275 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 32 16 16 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000040 0.065642 0.023203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.859957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.9182167103 274 636 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:15,22,23,17,19,18,20,21,16,14,9,11,10,12,13,8,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41SO1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s7;s5;s6;s5;s6;s7;s8;s8;s13;s9;s10;s11;s12;s14s16;s17s19;s18s20;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644528 0.000000 1.639732 2.829546 0.000000 2.159315 3.067940 3.100016 0.000000 2.934282 3.363746 4.289647 1.489006 0.000000 2.908834 3.497064 3.358465 1.496185 2.623500 0.000000 1.917700 2.836273 2.910232 3.282699 3.485238 4.503312 0.000000 2.917690 4.160041 3.366786 3.913466 4.250324 5.170475 1.415933 0.000000 3.628889 4.265387 4.966898 2.501748 1.425751 3.855140 3.416676 3.863102 0.000000 3.987362 4.817220 3.990358 2.501434 3.676886 1.421380 5.479312 5.862290 4.690310 0.000000 3.756680 3.559414 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5.119850 7.092139 6.092401 6.509311 5.527865 3.924061 4.229486 2.175439 7.372125 5.365180 3.442923 3.827015 5.217789 4.348335 2.194130 0.000000 2.837980 2.356543 4.191996 4.189916 3.863566 5.226372 2.161351 3.465108 4.004107 6.509379 4.174163 5.313273 1.095565 3.917111 4.753248 2.202190 4.432710 7.629785 4.582316 6.634099 3.449567 4.704853 7.687644 4.671313 4.295500 6.782678 4.585007 4.557680 0.000000 5.083740 6.224535 5.384928 5.893750 6.031417 7.211364 3.398155 2.169666 5.245377 7.761518 7.237769 8.150410 3.918866 1.096382 2.734479 3.443445 5.875338 9.093711 7.703234 9.419777 2.176559 7.105519 9.852308 5.298988 4.410444 7.305546 7.987369 8.002240 5.013400 0.000000 4.359453 5.877673 4.072365 4.953938 5.632540 5.978762 3.474345 2.166727 5.212790 6.189048 6.995678 7.058937 4.652921 2.646564 1.102530 4.881419 6.286171 7.410210 7.825749 8.140312 4.054082 7.525678 8.306960 4.121896 4.269931 5.623070 7.555140 7.188797 5.600348 2.376124 0.000000 3.446594 5.039518 3.484618 3.381810 4.091724 4.445364 3.031593 2.182213 3.771165 4.631120 5.499642 5.657793 4.336440 3.193330 1.108766 4.912453 4.994887 5.939128 6.398293 6.761434 4.444284 6.195421 6.891656 2.435689 2.851148 4.030691 6.059866 5.898421 5.114268 3.349554 1.779046 0.000000 2.971986 4.537196 2.322069 3.836983 4.841935 4.606626 2.837857 2.175690 4.890716 4.886205 6.112752 5.547093 4.200752 3.365115 1.103384 4.914021 6.160360 6.014341 7.166853 6.550271 4.573066 7.194105 6.766241 3.183981 4.191305 4.545348 6.452595 5.699327 4.901180 3.633802 1.799695 1.779922 0.000000 4.978408 4.875937 6.114034 6.171010 5.638789 7.443742 3.417824 3.973182 5.144306 8.608074 6.074208 7.746536 2.176280 3.447998 5.491337 1.094790 5.134425 9.853760 6.061321 9.106799 2.184978 5.611738 10.080181 6.349909 5.178478 8.656266 6.742142 7.055814 2.544739 4.350595 5.954304 5.988165 5.989538 0.000000 5.546545 5.989319 6.932817 4.674183 3.456281 5.992653 4.771346 5.004443 2.172807 6.769335 3.925087 6.776696 4.682333 5.092964 5.727949 4.795904 1.095311 8.068192 3.440734 8.076636 4.996620 2.181624 8.651618 4.680147 2.496138 6.532483 5.017394 6.576825 4.982778 5.646580 6.334449 5.211142 6.514314 5.158897 0.000000 5.991716 6.725950 5.637294 4.675670 5.779954 3.451974 7.557339 7.840228 6.770904 2.174798 6.222062 3.926352 8.632260 9.204996 7.032055 9.878024 7.945770 1.095420 7.483318 3.439994 10.126904 8.265019 2.180467 4.683768 6.795702 2.500398 5.794599 5.019109 8.606005 9.652677 7.814352 6.384285 6.516300 10.755162 8.764696 0.000000 5.693798 5.101448 7.213284 4.730386 3.448038 5.191728 6.118371 7.161346 3.912654 6.292499 2.171387 5.045466 5.791748 7.808051 7.892577 6.602511 3.439015 7.088533 1.095476 6.017423 7.567346 2.178529 6.967647 5.576506 5.009887 6.734059 2.489762 4.557096 5.218652 8.718995 8.875939 7.457317 8.143949 6.712265 4.347293 8.012433 0.000000 5.192169 4.738575 5.360366 4.734119 5.398059 3.445561 7.052228 8.033241 6.817913 3.913335 5.019560 2.170105 7.550667 9.358750 7.964293 8.955642 7.720093 3.438246 6.189089 1.095487 9.767480 7.453439 2.179058 5.572855 7.348482 5.009876 4.030132 2.498052 6.987308 10.191973 9.010415 7.700950 7.373000 9.513967 8.786164 4.346332 6.276241 0.000000 5.786408 6.343909 6.542258 6.813973 6.509200 8.212391 3.873172 3.460998 5.664975 9.090008 7.367078 8.878209 3.434331 2.174008 4.725782 2.178525 5.811202 10.433825 7.476145 10.244058 1.095694 6.759304 10.961162 6.570496 5.212253 8.842410 8.167756 8.438095 4.364248 2.498361 4.723874 5.301278 5.491656 2.519157 5.490292 11.166171 8.334649 10.849358 0.000000 6.358024 6.179094 7.934898 5.432592 3.944742 6.404632 6.047626 6.757737 3.437950 7.382169 3.444275 6.729264 5.615742 7.005384 7.612065 5.940387 2.181843 8.457325 2.181842 7.900273 6.635321 1.095623 8.689267 5.902058 4.341729 7.474488 4.339756 6.333020 5.408559 7.764254 8.400789 7.144916 8.184758 5.978029 2.516118 9.275168 2.511605 8.366993 7.165096 0.000000 6.358871 6.494215 6.124245 5.434867 6.378475 3.939939 8.200119 8.851120 7.669173 3.439057 6.341761 3.444701 9.020804 10.250953 8.356469 10.395015 8.720468 2.180366 7.579515 2.181993 10.944926 8.685668 1.095660 5.902898 7.978679 4.343233 5.539055 4.346452 8.697784 10.897309 9.281490 7.905982 7.718039 11.122728 9.703860 2.514030 7.821105 2.512610 12.031851 9.648505 0.000000 C20H18O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:15,22,23,17,19,18,20,21,16,14,9,11,10,12,13,8,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41SO1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s7;s5;s6;s5;s6;s7;s8;s8;s13;s9;s10;s11;s12;s14s16;s17s19;s18s20;s4;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607344 0.1912984 0.1528047 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= 15931 NPrTT= 80736 LenC2= 14133 LenP2D= 44159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.26D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.30632169474 -1319.45095554884 -0.144633854093 -1319.36414985637 0.086805692471 -1318.46173158445 0.902418271918 -1318.46178737163 -0.000055787185 -1317.96661859894 0.495168772690 -1318.87553993070 -0.908921331762 -1318.08055479485 0.794985135850 -1319.91657235599 -1.836017561131 -1319.89524621260 0.021326143381 -1319.80125737358 0.093988839025 -1319.97990659233 -0.178649218755 -1319.98620012095 -0.006293528615 -1319.98726797293 -0.001067851982 -1319.98734008712 -0.000072114186 -1319.98734696365 -0.000006876533 -1319.98734848435 -0.000001520701 -1319.98734874688 -0.000000262532 -1319.98734877072 -0.000000023841 -1319.98734877576 -0.000000005039 -1319.98734877698 -0.000000001213 -1319.98734877719 -0.000000000210 -1319.98734877707 0.000000000114 -1319.98734878 23 1.314124615692e+03 -7.117852966795e+03 2.469822785615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132144. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.27D+02 1.78D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.65D+02 3.69D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.14D+00 1.39D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.67D-04 2.42D-03. 93 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 9.84D-08 2.56D-05. 13 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 8.36D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.23D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.259 -20.962 238.505 11.696 24.578 197.919 594.794 -61.184 532.829 38.294 78.715 487.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5214S 2017-12-10T06:42:51.000+01:00 -88.25660 -18.74646 -18.74641 -9.96047 -9.95024 -9.94413 -9.93513 -9.92942 -9.92488 -9.92417 -9.92300 -9.92247 -9.92207 -9.92083 -9.91928 -9.91807 -9.91767 -9.91602 -9.91356 -9.91294 -9.91074 -9.90865 -9.90055 -7.84929 -5.86961 -5.86769 -5.86515 -0.94066 -0.85406 -0.80153 -0.79944 -0.78353 -0.73535 -0.71789 -0.70308 -0.68959 -0.68576 -0.68036 -0.64359 -0.63260 -0.60465 -0.56439 -0.55694 -0.55670 -0.54901 -0.53744 -0.52176 -0.47919 -0.47027 -0.46295 -0.43902 -0.43468 -0.42680 -0.42322 -0.41301 -0.40550 -0.40063 -0.39858 -0.38932 -0.38567 -0.38310 -0.38078 -0.37746 -0.37301 -0.36296 -0.35244 -0.33660 -0.33209 -0.33088 -0.32905 -0.32408 -0.32045 -0.31585 -0.30683 -0.30379 -0.26131 -0.24917 -0.23875 -0.23666 -0.23537 -0.23255 -0.22665 -0.22167 -0.21735 -0.20396 -0.10676 -0.07119 -0.05338 -0.04875 -0.04773 -0.04313 -0.02762 0.00069 0.00278 0.02101 0.05645 0.08252 0.08482 0.08827 0.09397 0.09763 0.10349 0.11777 0.12291 0.12460 0.12685 0.12785 0.13094 0.13441 0.13716 0.14227 0.14594 0.15795 0.16793 0.17433 0.18301 0.18487 0.19016 0.19639 0.20287 0.20606 0.21542 0.21923 0.22858 0.23228 0.24091 0.25473 0.25686 0.26144 0.26693 0.26991 0.27285 0.27522 0.28375 0.28789 0.30013 0.30624 0.31647 0.32474 0.33035 0.33266 0.33454 0.33927 0.34230 0.34677 0.35088 0.35206 0.35442 0.35681 0.36338 0.36678 0.37185 0.37316 0.37861 0.38029 0.38950 0.39092 0.39593 0.39811 0.40228 0.40450 0.40670 0.41744 0.42198 0.43726 0.43851 0.44160 0.45209 0.45826 0.46243 0.48053 0.48603 0.49162 0.50157 0.50317 0.51933 0.53119 0.53231 0.54453 0.56091 0.56649 0.59318 0.59693 0.59985 0.60759 0.61393 0.61685 0.62358 0.62921 0.63656 0.65107 0.66104 0.67213 0.67903 0.69410 0.69757 0.70577 0.72784 0.73946 0.74758 0.75238 0.76823 0.79503 0.81178 0.83959 0.84688 0.85824 0.88222 0.89332 0.90382 0.91061 0.91771 0.92937 0.94522 0.95650 0.96095 0.96632 0.99516 1.00062 1.00971 1.02282 1.03640 1.05251 1.05714 1.07554 1.09141 1.10778 1.12163 1.12930 1.13490 1.16964 1.17185 1.19340 1.20753 1.21619 1.25581 1.28587 1.29999 1.30992 1.33438 1.37686 1.39741 1.45468 1.47135 1.50171 1.50616 1.60363 5.14427 5.19189 5.24700 7.43683 22.27054 22.29577 22.38546 22.52314 22.52971 22.54407 22.55036 22.55430 22.56597 22.61823 22.62809 22.64697 22.65029 22.67124 22.67512 22.68248 22.70972 22.76662 22.77213 22.77680 41.45046 41.47125 191.68296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O 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 H H H H H H 0.842891 -0.557490 -0.544930 -0.678097 0.563840 0.519534 -0.221803 0.456952 -0.373444 -0.421652 -0.357002 -0.341127 -0.234052 -0.382044 -0.828115 -0.236532 -0.232916 -0.223605 -0.234762 -0.257109 -0.217285 -0.236354 -0.232362 0.270019 0.229623 0.228606 0.250418 0.297590 0.302891 0.239437 0.229543 0.217047 0.301087 0.240409 0.231412 0.229448 0.230682 0.231635 0.232428 0.233209 0.231983 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 23 S O O C C C C C C C C C C C C C C C C C C C C 0.842891 -0.557490 -0.544930 -0.408078 0.563840 0.519534 -0.221803 0.456952 -0.143821 -0.193046 -0.106583 -0.043537 0.068839 -0.142607 -0.080438 0.003877 -0.001504 0.005843 -0.004080 -0.025475 0.015143 -0.003145 -0.000379 0.00000 -7.86439082e-01 1.39792590e+00 -1.58938596e+00 3.35259383e+02 -2.09617739e+01 2.38505384e+02 1.16957267e+01 2.45784618e+01 1.97918767e+02 -5.7020 -3.0355 0.0016 0.0019 0.0021 3.2474 14.9978 27.0177 39.9481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8651 26.9884 39.9194 44.2965 51.0217 69.6452 80.1600 116.7373 129.8482 143.3942 157.7841 165.7735 200.0844 219.2734 232.5263 247.2239 259.4564 277.6784 281.8495 363.8154 386.9230 402.2049 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