Gaussian 09 GINC-KIMIK2069 CBGUSER 000269933 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28865.inp" -scrdir="/scratch/" chk=000269933.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269933 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 37 6 7 8 12 6 9 10 18 7 9 11 19 8 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.3771 0.9867 1.5517 1.554 1.554 1.526 1.544 1.5434 1.5434 1.113 1.5429 1.5434 1.5443 1.1129 1.5429 1.5434 1.5443 1.1129 1.1044 1.1044 1.1033 1.104 1.104 1.1033 1.1035 1.1035 1.1035 1.1035 1.1036 1.1033 1.4051 1.4061 1.3943 1.0907 1.3957 1.0915 1.4023 1.0871 1.4013 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 17 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 21 2 2 2 4 4 23 2 2 2 5 5 25 3 3 3 4 4 27 3 3 3 5 5 29 4 4 4 5 5 31 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 37 7 8 12 8 12 12 9 10 18 10 18 18 9 11 19 11 19 19 10 11 20 11 20 20 3 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 112.0018 108.2407 108.241 112.6628 109.3493 109.1493 109.1486 109.587 109.587 109.1606 109.5462 109.4729 109.473 109.5489 109.5724 109.2688 109.5085 109.4752 109.4532 109.549 109.5723 109.2688 109.5085 109.4753 109.4532 110.3824 110.1613 110.1615 109.6182 109.6179 106.8319 110.1449 110.5726 109.7621 109.8184 110.38 106.0911 110.1448 109.7621 110.5725 110.3799 109.8186 106.0911 109.2196 110.33 110.3413 110.3431 110.3106 106.2695 109.2198 110.3413 110.3299 110.3107 110.3431 106.2695 109.5122 110.2262 110.2833 110.2262 110.2833 106.2701 122.557 118.9608 118.4822 121.3803 120.563 118.0567 121.6124 119.671 118.7166 118.4276 121.7563 119.8162 118.1336 120.65 121.2164 115.4134 122.6226 121.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 37 37 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 9 9 9 18 18 18 9 9 9 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 9 9 9 19 19 19 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 2 21 22 2 21 22 2 21 22 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 5 31 32 5 31 32 5 31 32 2 25 26 2 25 26 2 25 26 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 15 179.9992 -0.001 59.2102 -61.9862 -179.5935 -59.2099 179.5937 61.9863 -179.9995 58.8041 -58.8033 -59.4163 179.0221 62.3157 58.2965 -63.2652 -179.9716 177.6343 56.0726 -60.6338 59.416 -62.3158 -179.0221 -58.2966 179.9716 63.2653 -177.6348 60.6334 -56.073 0.0055 -179.9951 120.2745 -59.7262 -120.2633 59.736 -60.1174 61.4014 178.3636 60.1171 -178.3641 -61.4019 179.9999 -58.4813 58.4809 59.8078 -178.7402 -61.6111 -60.4516 61.0005 178.1295 179.4993 -59.0487 58.0804 -59.8078 61.6112 178.7401 60.4515 -178.1294 -61.0005 -179.4993 -58.0803 59.0486 60.6009 -177.3897 -60.7633 -59.5548 62.4546 179.081 -179.4706 -57.4612 59.1652 -60.136 178.4199 61.3015 60.0587 -61.3854 -178.5038 -179.9381 58.6178 -58.5006 60.3106 -178.2593 -61.2273 -59.8698 61.5604 178.5924 -179.8865 -58.4563 58.5757 -60.6007 60.7634 177.3899 59.5549 -179.0809 -62.4545 179.4707 -59.1651 57.4613 60.1361 -61.3015 -178.4198 -60.0585 178.5039 61.3855 179.9382 58.5007 -58.6177 -60.3107 178.2591 61.2272 59.8697 -61.5605 -178.5924 179.8864 58.4562 -58.5757 179.9993 -0.0008 0.0 179.9999 -179.9994 0.0007 -0.0001 -180.0 0.0 -179.9999 -179.9999 0.0002 0.0002 -179.9998 -180.0 0.0001 179.9999 0.0001 -0.0002 180.0 -179.9999 -0.0002 0.0 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9444 LenP2D= 31882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00905 0.00910 0.00919 0.01048 0.01057 0.01083 0.01355 0.01995 0.02025 0.02056 0.02069 0.02077 0.02097 0.02102 0.02116 0.02123 0.02716 0.02751 0.03874 0.04102 0.04110 0.04390 0.04443 0.04548 0.04593 0.04605 0.04616 0.04641 0.04863 0.04915 0.05028 0.05218 0.05283 0.06066 0.06160 0.06321 0.07137 0.07139 0.07705 0.07706 0.07746 0.07813 0.07836 0.07969 0.07980 0.07982 0.08690 0.08691 0.08977 0.09119 0.09493 0.09728 0.14483 0.14798 0.15008 0.16000 0.16002 0.16033 0.16129 0.22035 0.22732 0.23679 0.24562 0.24672 0.24713 0.24763 0.24969 0.25022 0.25716 0.25805 0.25836 0.26051 0.27730 0.27937 0.28119 0.28550 0.30004 0.32284 0.32293 0.32328 0.33199 0.33203 0.33242 0.33251 0.33267 0.33289 0.33294 0.33298 0.33298 0.33313 0.33318 0.33527 0.34663 0.35040 0.35157 0.35454 0.40563 0.41788 0.42992 0.44963 0.45477 0.46376 0.50077 0.51278 RFO step: Lambda=-9.00683733D-07. 1 2 0.00121072 0.00000066 0.00000035 0.00000004 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 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 A73 A74 A75 A76 A77 A78 A79 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.66173 1.86916 2.94502 2.96074 2.96074 2.91189 2.93361 2.93302 2.93302 2.09411 2.93278 2.93308 2.93409 2.09427 2.93278 2.93308 2.93409 2.09427 2.09585 2.09585 2.09333 2.09493 2.09493 2.09333 2.09507 2.09539 2.09539 2.09507 2.09516 2.09624 2.68456 2.68545 2.66596 2.06692 2.66400 2.07177 2.66572 2.06813 2.67494 2.07613 1.93062 1.88210 1.88210 1.96626 1.89102 1.92015 1.92014 1.91282 1.91282 1.90158 1.91024 1.91316 1.91316 1.90879 1.91095 1.90493 1.91155 1.91386 1.91371 1.90879 1.91094 1.90494 1.91155 1.91386 1.91371 1.93755 1.91711 1.91711 1.90899 1.90898 1.87294 1.93593 1.91783 1.90395 1.91501 1.92435 1.86544 1.93593 1.90395 1.91783 1.92435 1.91501 1.86544 1.90745 1.92061 1.92167 1.92255 1.91954 1.87188 1.90745 1.92167 1.92061 1.91954 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-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66300 1.86945 2.94479 2.96129 2.96129 2.91124 2.93344 2.93303 2.93303 2.09421 2.93261 2.93313 2.93407 2.09442 2.93261 2.93313 2.93407 2.09442 2.09580 2.09580 2.09320 2.09479 2.09479 2.09320 2.09493 2.09524 2.09524 2.09493 2.09501 2.09610 2.68434 2.68566 2.66625 2.06697 2.66403 2.07167 2.66527 2.06797 2.67486 2.07591 1.93023 1.88209 1.88209 1.96541 1.89075 1.92073 1.92072 1.91285 1.91284 1.90151 1.91029 1.91315 1.91315 1.90873 1.91102 1.90487 1.91162 1.91377 1.91376 1.90874 1.91102 1.90487 1.91162 1.91377 1.91376 1.93764 1.91716 1.91716 1.90899 1.90898 1.87274 1.93594 1.91781 1.90393 1.91502 1.92429 1.86553 1.93594 1.90393 1.91781 1.92429 1.91502 1.86553 1.90742 1.92058 1.92166 1.92250 1.91955 1.87198 1.90742 1.92166 1.92058 1.91955 1.92250 1.87198 1.91137 1.92132 1.91998 1.92132 1.91998 1.86957 2.14826 2.09309 2.04184 2.12842 2.09464 2.06012 2.12885 2.09243 2.06190 2.08879 2.11822 2.07617 2.08694 2.09523 2.10101 2.04601 2.14565 2.09153 3.14159 0.00000 1.01912 -1.09449 3.13272 -1.01912 -3.13272 1.09448 -3.14159 1.02799 -1.02799 -1.02297 3.13971 1.09989 1.00962 -1.11088 3.13249 3.11024 0.98974 -1.05008 1.02297 -1.09990 -3.13971 -1.00963 -3.13249 1.11088 -3.11024 1.05008 -0.98974 0.00002 -3.14158 2.10040 -1.04119 -2.10036 1.04123 -1.04835 1.07005 3.11643 1.04835 -3.11643 -1.07005 -3.14159 -1.02319 1.02319 1.04369 -3.12633 -1.06650 -1.05456 1.05860 3.11843 3.12981 -1.04022 1.01961 -1.04370 1.06650 3.12633 1.05456 -3.11843 -1.05860 -3.12981 -1.01961 1.04022 1.05211 -3.10893 -1.05878 -1.04257 1.07957 3.12972 -3.13751 -1.01537 1.03478 -1.04602 3.12517 1.06546 1.04829 -1.06370 -3.12341 -3.13412 1.03707 -1.02264 1.04927 -3.11922 -1.06292 -1.04364 1.07105 3.12736 3.13876 -1.02973 1.02657 -1.05211 1.05878 3.10894 1.04258 -3.12972 -1.07957 3.13751 -1.03478 1.01537 1.04603 -1.06546 -3.12517 -1.04829 3.12342 1.06370 3.13412 1.02264 -1.03707 -1.04927 3.11922 1.06292 1.04364 -1.07105 -3.12736 -3.13876 1.02973 -1.02657 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000042 0.004267 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.521994e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 37 6 7 8 12 6 9 10 18 7 9 11 19 8 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.4085 0.9891 1.5584 1.5668 1.5668 1.5409 1.5524 1.5521 1.5521 1.1082 1.552 1.5521 1.5527 1.1082 1.552 1.5521 1.5527 1.1082 1.1091 1.1091 1.1077 1.1086 1.1086 1.1077 1.1087 1.1088 1.1088 1.1087 1.1087 1.1093 1.4206 1.4211 1.4108 1.0938 1.4097 1.0963 1.4106 1.0944 1.4155 1.0986 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 A73 A74 A75 A76 A77 A78 A79 17 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 21 2 2 2 4 4 23 2 2 2 5 5 25 3 3 3 4 4 27 3 3 3 5 5 29 4 4 4 5 5 31 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 37 7 8 12 8 12 12 9 10 18 10 18 18 9 11 19 11 19 19 10 11 20 11 20 20 3 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 110.6161 107.8366 107.8365 112.6586 108.3477 110.0165 110.0162 109.5968 109.5965 108.9526 109.4486 109.6162 109.6162 109.3654 109.4891 109.1447 109.5237 109.6559 109.6475 109.3655 109.489 109.1447 109.5238 109.6559 109.6475 111.0132 109.8423 109.8424 109.3769 109.3766 107.3115 110.9207 109.8838 109.0886 109.7219 110.2572 106.8817 110.9206 109.0885 109.8837 110.2572 109.7221 106.8816 109.2889 110.0426 110.1036 110.1538 109.9816 107.2508 109.2889 110.1036 110.0426 109.9816 110.1538 107.2508 109.5158 110.0865 110.0033 110.0865 110.0032 107.1175 123.1193 119.8789 117.0018 121.934 120.0344 118.0316 121.9719 119.8845 118.1436 119.6935 121.387 118.9194 119.5786 120.0516 120.3698 117.2137 122.9661 119.8201 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 37 37 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 9 9 9 18 18 18 9 9 9 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 9 9 9 19 19 19 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 2 21 22 2 21 22 2 21 22 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 5 31 32 5 31 32 5 31 32 2 25 26 2 25 26 2 25 26 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 179.9997 -0.0003 58.4009 -62.6945 179.496 -58.4012 -179.4965 62.694 -179.9999 58.9047 -58.9048 -58.6209 179.8835 63.0155 57.8482 -63.6475 179.4846 178.1542 56.6585 -60.2094 58.6207 -63.0157 -179.8834 -57.8483 -179.4848 63.6475 -178.1546 60.209 -56.6587 0.0016 -179.9992 120.3555 -59.6452 -120.3521 59.6472 -60.0631 61.3057 178.5681 60.0635 -178.5677 -61.3053 -179.9999 -58.6311 58.6313 59.7921 -179.1274 -61.1138 -60.4247 60.6557 178.6694 179.3224 -59.5972 58.4165 -59.7923 61.1135 179.1272 60.4246 -178.6695 -60.6558 -179.3224 -58.4166 59.5971 60.2835 -178.1258 -60.6655 -59.7269 61.8638 179.3241 -179.7539 -58.1633 59.297 -59.9246 179.0626 61.0555 60.0646 -60.9483 -178.9553 -179.5729 59.4143 -58.5927 60.115 -178.715 -60.899 -59.7984 61.3715 179.1876 179.8339 -58.9962 58.8199 -60.2833 60.6657 178.1261 59.7271 -179.3238 -61.8634 179.7541 -59.2969 58.1635 59.9247 -61.0554 -179.0625 -60.0645 178.9554 60.9484 179.573 58.5929 -59.4141 -60.1151 178.7149 60.8989 59.7984 -61.3715 -179.1876 -179.8339 58.9961 -58.8199 179.9994 -0.0007 0.0001 180.0 -179.9995 0.0005 -0.0001 -180.0001 0.0 -180.0 -179.9999 0.0001 0.0001 -179.9999 -179.9999 0.0001 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.694862 0.000000 7.962484 2.541753 0.000000 7.884477 2.539041 2.516448 0.000000 7.884452 2.539039 2.516449 2.522442 0.000000 6.463968 1.551683 1.544003 2.950909 2.950910 0.000000 6.370445 1.553955 2.953140 1.542892 2.962539 2.516344 0.000000 6.370416 1.553956 2.953143 2.962540 1.542891 2.516349 2.535688 0.000000 8.445292 2.981954 1.543393 1.543414 2.956772 2.522647 2.521166 3.570723 0.000000 8.445267 2.981951 1.543392 2.956771 1.543413 2.522647 3.570719 2.521166 2.521514 0.000000 8.363691 2.971592 2.952224 1.544283 1.544284 3.558933 2.522240 2.522240 2.521673 2.521674 0.000000 4.168897 1.526036 3.914426 3.877633 3.877625 2.561497 2.509849 2.509838 4.386824 4.386815 4.345844 0.000000 3.627814 2.571124 4.426723 4.932295 4.932227 2.890651 3.620076 3.619985 5.100902 5.100834 5.539111 1.405054 0.000000 3.683063 2.526672 5.066077 4.461253 4.461303 3.867038 3.037727 3.037802 5.330972 5.331012 4.749859 1.406139 2.415735 0.000000 2.349560 3.853523 5.820783 6.183793 6.183730 4.282956 4.766838 4.766757 6.451611 6.451548 6.774238 2.441006 1.394306 2.802031 0.000000 2.437330 3.826802 6.330191 5.811944 5.811975 5.006626 4.337504 4.337546 6.640070 6.640095 6.138412 2.445908 2.808138 1.395663 2.451646 0.000000 1.377109 4.319228 6.622210 6.532338 6.532318 5.146628 5.033710 5.033685 7.096889 7.096868 7.004905 2.793716 2.402540 2.399114 1.402323 1.401264 0.000000 8.599545 3.504369 1.113000 3.485981 3.485981 2.179629 3.957207 3.957210 2.183145 2.183145 3.962204 4.731233 4.981891 5.985826 6.348111 7.176665 7.305902 0.000000 8.480253 3.503840 3.485933 1.112913 3.490464 3.958416 2.179996 3.969208 2.183129 3.963179 2.183606 4.682960 5.747099 5.093270 6.919671 6.381184 7.170342 4.336763 0.000000 8.480215 3.503840 3.485934 3.490465 1.112915 3.958419 3.969210 2.179996 3.963181 2.183130 2.183608 4.682951 5.747000 5.093347 6.919576 6.381235 7.170313 4.336765 4.338956 0.000000 6.345312 2.192858 2.179129 3.346941 3.959268 1.104375 2.768737 3.487579 2.768394 3.483696 4.309302 2.810239 2.800483 4.145879 4.109735 5.138093 5.096810 2.498569 4.171199 5.009438 0.000000 6.345295 2.192860 2.179126 3.959268 3.346945 1.104374 3.487577 2.768747 3.483694 2.768393 4.309304 2.810236 2.800402 4.145923 4.109672 5.138124 5.096797 2.498563 5.009435 4.171206 1.773589 0.000000 6.176938 2.199324 3.965697 2.179937 3.374688 3.489264 1.103319 2.808658 3.482883 4.331791 2.779111 2.729007 4.004763 2.701329 4.943037 3.948111 4.895847 5.011851 2.495135 4.200149 3.777826 4.351806 0.000000 6.238838 2.189467 3.348298 2.187636 3.968516 2.766010 1.104016 3.498542 2.772773 4.318286 3.489417 2.753730 3.551677 3.361879 4.611015 4.467090 4.971173 4.167020 2.515045 5.018367 2.558931 3.775811 1.763912 0.000000 6.238786 2.189469 3.348303 3.968518 2.187636 2.766017 3.498544 1.104018 4.318291 2.772774 3.489418 2.753715 3.551517 3.361996 4.610873 4.467162 4.971130 4.167024 5.018367 2.515045 3.775818 2.558945 3.813967 4.346335 0.000000 6.176905 2.199323 3.965699 3.374689 2.179939 3.489267 2.808657 1.103319 4.331794 3.482884 2.779112 2.728995 4.004676 2.701414 4.942955 3.948157 4.895818 5.011853 4.200147 2.495139 4.351805 3.777836 2.630940 3.813965 1.763913 0.000000 9.535026 3.991072 2.187051 2.187236 3.356266 3.488763 3.487382 4.321619 1.103497 2.774138 2.777373 5.444873 6.177666 6.343993 7.539261 7.680392 8.180529 2.516916 2.514350 4.179636 3.772788 4.334803 4.334805 3.778208 5.043930 5.054682 0.000000 8.386913 3.380972 2.187223 2.186852 3.966475 2.780554 2.776120 4.326079 1.103536 3.487745 3.487981 4.563535 5.084081 5.558971 6.372475 6.765249 7.091844 2.510879 2.513122 5.015214 2.568346 3.781007 3.772818 2.569952 5.047107 5.065155 1.765734 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-0.0015 0.3772 2.0795 -0.0015 -0.0025 -4386.1774 -780.9450 -560.8451 319.0245 -0.0879 -10.3340 0.0011 -0.1064 0.0030 -807.9221 -894.0120 -235.8195 0.0166 -0.0278 -8.1976 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 0 208.17059999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.809204 0.000000 8.090458 2.563928 0.000000 8.032586 2.569004 2.531719 0.000000 8.032568 2.569003 2.531718 2.536168 0.000000 6.579235 1.558437 1.552400 2.968795 2.968792 0.000000 6.508616 1.566754 2.965392 1.551960 2.975243 2.525715 0.000000 6.508595 1.566755 2.965394 2.975242 1.551960 2.525715 2.540639 0.000000 8.583204 3.009592 1.552085 1.552120 2.972576 2.536764 2.532815 3.585195 0.000000 8.583187 3.009591 1.552085 2.972577 1.552121 2.536760 3.585194 2.532817 2.534191 0.000000 8.520220 3.006365 2.970447 1.552652 1.552652 3.580257 2.535185 2.535183 2.535857 2.535858 0.000000 4.268365 1.540908 3.947226 3.925175 3.925171 2.579410 2.545948 2.545943 4.427593 4.427589 4.399830 0.000000 3.704522 2.604731 4.473880 4.995355 4.995332 2.928028 3.673544 3.673515 5.156083 5.156060 5.608075 1.420608 0.000000 3.752215 2.564292 5.124767 4.538739 4.538747 3.904965 3.099841 3.099852 5.399900 5.399906 4.837353 1.421080 2.422960 0.000000 2.406476 3.904079 5.884315 6.265187 6.265162 4.336831 4.839584 4.839553 6.523811 6.523786 6.862267 2.475590 1.410767 2.812863 0.000000 2.481418 3.876350 6.396954 5.903379 5.903378 5.053605 4.415196 4.415195 6.719165 6.719164 6.241462 2.475549 2.813385 1.409727 2.445302 0.000000 1.408524 4.401556 6.716393 6.649804 6.649789 5.226266 5.141128 5.141110 7.202217 7.202203 7.131706 2.861030 2.439628 2.441522 1.410640 1.415515 0.000000 8.710908 3.517233 1.108154 3.497448 3.497448 2.180690 3.964334 3.964337 2.189020 2.189019 3.977193 4.751765 5.015086 6.030774 6.396949 7.227259 7.382574 0.000000 8.621378 3.525210 3.497859 1.108242 3.501268 3.970270 2.182868 3.976812 2.189630 3.977005 2.189989 4.722605 5.801781 5.164209 6.993331 6.468445 7.281136 4.347041 0.000000 8.621351 3.525210 3.497858 3.501267 1.108242 3.970266 3.976813 2.182868 3.977002 2.189630 2.189988 4.722601 5.801749 5.164222 6.993294 6.468445 7.281113 4.347040 4.349347 0.000000 6.453721 2.198214 2.186887 3.362452 3.979612 1.109077 2.777853 3.500816 2.778807 3.499923 4.330570 2.823370 2.832693 4.175618 4.159067 5.175986 5.167707 2.500239 4.180132 5.024366 0.000000 6.453715 2.198216 2.186883 3.979613 3.362442 1.109077 3.500817 2.777850 3.499924 2.778794 4.330565 2.823374 2.832675 4.175629 4.159051 5.175992 5.167702 2.500236 5.024367 4.180120 1.786659 0.000000 6.318300 2.205084 3.978611 2.189970 3.378767 3.498201 1.107745 2.803366 3.498507 4.342176 2.786095 2.762074 4.056544 2.764337 5.016808 4.033380 5.007639 5.020478 2.504448 4.198245 3.790294 4.362339 0.000000 6.366811 2.195384 3.357599 2.197483 3.984179 2.771268 1.108588 3.506165 2.781803 4.332963 3.505637 2.778867 3.595219 3.408789 4.674744 4.531036 5.066209 4.170933 2.520391 5.029248 2.561162 3.786855 1.780253 0.000000 6.366770 2.195384 3.357606 3.984180 2.197483 2.771269 3.506165 1.108588 4.332967 2.781808 3.505637 2.778857 3.595167 3.408802 4.674687 4.531031 5.066172 4.170942 5.029248 2.520391 3.786853 2.561160 3.812711 4.354899 0.000000 6.318276 2.205083 3.978612 3.378764 2.189973 3.498200 2.803364 1.107745 4.342174 3.498510 2.786093 2.762067 4.056515 2.764347 5.016776 4.033377 5.007617 5.020480 4.198241 2.504453 4.362336 3.790293 2.610270 3.812710 1.780252 0.000000 9.677940 4.021728 2.194894 2.196354 3.365911 3.505065 3.502929 4.334441 1.108662 2.780190 2.786159 5.489617 6.236298 6.419132 7.615218 7.766209 8.290972 2.526404 2.527600 4.188679 3.788147 4.351191 4.353657 3.794498 5.056557 5.064563 0.000000 8.506643 3.397287 2.195806 2.194268 3.983666 2.788075 2.781014 4.336857 1.108833 3.503666 3.504133 4.589999 5.124432 5.610437 6.429071 6.825579 7.178385 2.519811 2.519761 5.030642 2.569350 3.793326 3.785254 2.569091 5.057928 5.070103 1.785432 0.000000 8.506611 3.397284 2.195806 3.983667 2.194268 2.788068 4.336855 2.781016 3.503667 1.108833 3.504135 4.589991 5.124391 5.610445 6.429026 6.825575 7.178358 2.519812 5.030643 2.519761 3.793320 2.569332 5.070104 5.057922 2.569096 3.785258 3.790573 4.358854 0.000000 9.677925 4.021728 2.194894 3.365914 2.196354 3.505062 4.334441 3.502930 2.780191 1.108662 2.786162 5.489614 6.236279 6.419138 7.615196 7.766209 8.290959 2.526403 4.188683 2.527598 4.351194 3.788134 5.064566 5.056554 3.794501 4.353660 2.565049 3.790573 1.785432 0.000000 9.621952 4.021482 3.372092 2.195993 2.195994 4.336655 3.504171 3.504171 2.788832 2.788834 1.108711 5.468435 6.623124 5.946040 7.913575 7.350061 8.229681 4.199368 2.524257 2.524257 5.058910 5.058904 3.793238 4.360743 4.360744 3.793238 2.579394 3.798238 3.798241 2.579398 0.000000 8.393523 3.389456 3.979530 2.195349 2.195349 4.327038 2.783083 2.783079 3.504632 3.504633 1.109281 4.540520 5.880612 4.641980 7.004976 5.992216 7.052786 5.028883 2.522134 2.522133 5.053736 5.053731 2.573893 3.796266 3.796262 2.573889 3.798104 4.357777 4.357777 3.798106 1.784300 0.000000 4.558914 2.830925 4.049581 5.067155 5.067124 2.530380 3.955583 3.955547 4.891642 4.891610 5.757659 2.184007 1.093769 3.424443 2.153355 3.906843 3.418039 4.373199 5.923216 5.923172 2.262389 2.262354 4.584698 3.797146 3.797080 4.584664 5.931545 4.783577 4.783519 5.931518 6.678086 6.220373 0.000000 4.632165 2.762001 5.251659 4.223637 4.223663 4.285240 2.942894 2.942928 5.339857 5.339877 4.321716 2.184935 3.425811 1.096331 3.908931 2.155753 3.423995 6.262706 4.744672 4.744712 4.689396 4.689414 2.279407 3.473321 3.473368 2.279450 6.268506 5.675695 5.675725 6.268524 5.411997 3.909349 4.346899 0.000000 2.600754 4.793001 6.505513 7.135328 7.135296 4.959220 5.758193 5.758155 7.226214 7.226181 7.791782 3.470418 2.190026 3.907180 1.094406 3.430488 2.163502 6.867571 7.871608 7.871559 4.652418 4.652395 6.026561 5.494986 5.494916 6.026522 8.306442 7.043567 7.043507 8.306412 8.812929 8.009529 2.494973 5.003126 0.000000 2.747374 4.742617 7.301306 6.551349 6.551355 6.034479 5.105770 5.105777 7.523630 7.523635 6.788037 3.465154 3.911994 2.178424 3.443606 1.098639 2.187049 8.187563 7.016426 7.016438 6.195248 6.195258 4.519387 5.267169 5.267177 4.519393 8.536397 7.664637 7.664644 8.536402 7.884259 6.372751 5.005481 2.477073 4.339376 0.000000 0.989119 6.252996 8.657657 8.363859 8.363846 7.191810 6.837083 6.837067 9.064955 9.064942 8.775698 4.736513 4.421517 3.938354 3.243870 2.540570 1.985800 9.357940 8.890119 8.890099 7.130559 7.130556 6.489550 6.753460 6.753428 6.489531 10.146012 9.033564 9.033541 10.146001 9.884371 8.525038 5.363370 4.643018 3.571166 2.384083 0.000000 1.2766357 0.2616285 0.2499670 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9416 LenP2D= 31734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.42D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.635973898667 -695.711070613193 -0.075096714526 -695.973466650400 -0.262396037207 -695.980652877615 -0.007186227215 -695.990297983149 -0.009645105534 -695.991612206237 -0.001314223087 -695.991654021750 -0.000041815513 -695.991662509128 -0.000008487378 -695.991343312944 0.000319196184 -695.991343707016 -0.000000394072 -695.991343841962 -0.000000134946 -695.991344291584 -0.000000449622 -695.991344309624 -0.000000018041 -695.991344310070 -0.000000000446 -695.991344310205 -0.000000000135 -695.991344310235 -0.000000000030 -695.991344310 16 6.928317697758e+02 -4.101937194718e+03 1.471294419046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82638212e-01 -6.19430076e-01 1.54553672e-05 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 8 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 1 1 -0.026185923 -0.000485494 -0.000001648 -0.005283124 0.002037271 0.000000126 0.003263851 0.008360393 0.000001062 0.003683997 -0.004730327 0.007801370 0.003684904 -0.004729681 -0.007802037 0.000850506 -0.000282514 -0.000000227 0.003603703 -0.001581264 0.001590964 0.003603734 -0.001580717 -0.001591681 0.001447685 0.000941721 0.001634570 0.001448565 0.000942485 -0.001634612 0.001425500 -0.001384015 -0.000000431 0.010131047 0.001247081 0.000001615 0.003424675 0.008942932 0.000000001 0.003470493 -0.006602420 0.000000030 -0.000225004 -0.000725889 -0.000000214 0.002952864 0.001823222 -0.000000135 -0.000489816 0.004603226 0.000000042 -0.001174252 -0.002283214 -0.000000224 -0.000833354 0.001153368 -0.001893736 -0.000833657 0.001153540 0.001894544 -0.000656249 0.000783105 0.002751777 -0.000655424 0.000783584 -0.002752147 -0.000716516 -0.002503298 -0.001046130 -0.000956763 0.002567600 0.001595591 -0.000956520 0.002567235 -0.001594565 -0.000717413 -0.002503542 0.001045992 0.003377419 -0.000650405 -0.001080174 -0.002254211 0.001455739 0.002536169 -0.002253946 0.001456003 -0.002536025 0.003376711 -0.000650452 0.001080320 0.003369960 0.000823494 0.000000256 -0.002405166 -0.003192752 -0.000000329 0.001657141 0.001179412 0.000000215 0.001097836 -0.002683964 -0.000000098 -0.003622989 0.002680168 -0.000000192 -0.005025247 -0.007705558 -0.000000130 -0.000625015 -0.001226072 0.000000091 0.026185923 0.003798309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.995377363878 -695.995388439671 -0.000011075793 -695.995387222662 0.000001217009 -695.995389162607 -0.000001939944 -695.995389188221 -0.000000025615 -695.995389190746 -0.000000002525 -695.995389191594 -0.000000000848 -695.995389191632 -0.000000000038 -695.995389191632 0.000000000000 -695.995389192 9 6.922691562607e+02 -4.078238372080e+03 1.459759326817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787656 -9.961306 -9.907735 -9.904950 -9.901524 -9.901121 -9.898534 -9.896997 -9.892617 -9.892145 -9.892141 -9.883026 -9.882693 -9.882686 -9.882157 -9.881615 -9.881606 -0.964449 -0.787971 -0.766980 -0.705919 -0.687790 -0.686780 -0.673171 -0.648835 -0.595580 -0.592798 -0.561185 -0.545953 -0.516236 -0.514177 -0.503607 -0.487690 -0.460199 -0.424625 -0.413376 -0.396293 -0.395102 -0.393383 -0.384803 -0.373767 -0.370429 -0.363126 -0.353017 -0.349773 -0.347303 -0.337228 -0.335525 -0.326347 -0.311322 -0.293433 -0.292556 -0.280584 -0.277986 -0.277876 -0.273585 -0.269525 -0.241756 -0.236443 -0.233501 -0.222350 -0.186464 -0.034167 -0.019109 0.035384 0.071562 0.085651 0.101718 0.107334 0.108162 0.114403 0.115409 0.123363 0.126843 0.128958 0.138578 0.143077 0.146669 0.153227 0.158326 0.162586 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1.729684 22.326808 22.493524 22.559769 22.581423 22.600922 22.606908 22.630446 22.673969 22.685189 22.689142 22.694492 22.702533 22.713020 22.722169 22.778137 22.804099 41.523517 29.117028 15.957163 15.958567 15.954449 15.953919 15.954761 15.954528 15.954319 15.958633 15.958583 15.959115 15.956446 15.956361 15.957051 15.957493 15.956991 15.957917 2.582470 1.293041 1.476699 1.482459 1.387380 1.389431 1.593772 1.694653 1.402862 1.419972 1.558582 1.506469 1.306493 1.364267 1.443250 1.416403 0.996895 1.386248 1.353244 1.123216 0.994119 1.019289 1.271337 1.249229 1.235543 1.086853 1.105349 1.232861 1.319810 1.099247 1.130953 1.628959 1.490666 1.760418 1.298001 1.317007 1.322106 1.260129 1.354475 1.437640 1.433347 1.345782 1.357948 1.139584 1.642795 1.371888 1.654905 1.460101 1.096215 1.252164 1.677400 1.074191 1.061678 1.145459 1.112299 1.165838 1.228083 1.280125 0.942619 1.279762 1.333331 1.343651 1.650591 1.381218 1.471435 1.410918 1.380829 1.265862 1.327987 1.411610 1.170770 1.590839 1.121984 1.339080 1.251542 1.456798 1.512227 1.495395 1.577453 1.423269 1.701374 1.356416 1.549783 1.330512 1.328894 1.641393 1.225295 1.183423 1.428249 1.370825 1.290180 1.653313 1.734468 1.458896 1.498522 1.855518 1.801512 2.019128 1.816758 1.944990 2.198552 1.534295 2.170501 1.708921 1.943410 1.943618 2.520795 2.369150 2.368743 2.360034 1.762319 2.071484 2.130867 1.963684 1.839430 2.184972 2.102603 2.213218 2.493891 2.127341 2.182732 2.005392 2.052329 2.311296 3.390066 2.677311 2.014832 2.091984 1.912042 2.527211 1.973841 2.219363 1.520535 1.901701 2.097825 2.085119 1.858015 2.954560 2.752276 2.534326 2.448204 2.799791 2.999361 3.127794 3.011202 2.850805 2.798617 2.960347 3.077235 3.159472 3.176996 3.147168 3.033826 3.094203 2.758861 2.807659 2.785245 2.787010 2.804388 2.744616 2.743535 2.738432 2.781111 2.741357 2.891879 2.761066 2.724567 2.886308 2.857761 2.869151 2.798407 2.960350 3.010705 3.239991 3.263187 5.029218 57.409321 57.419332 57.409776 57.409384 57.417638 57.414705 57.402651 57.394955 57.402486 57.397028 57.357869 57.388243 57.395567 57.393968 57.400928 57.386826 105.845542 6.922691562607D+02 PT1279.600S 2018-03-17T16:44:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 H H -0.431138 0.282607 -0.112622 -0.095132 -0.095129 -0.561439 -0.541499 -0.541501 -0.462982 -0.462983 -0.460558 0.455026 -0.396806 -0.353385 -0.406182 -0.476732 0.306237 0.194982 0.195791 0.195791 0.205194 0.205184 0.208171 0.219532 0.219530 0.208181 0.199451 0.198745 0.198745 0.199451 0.200849 0.193318 0.255287 0.227412 0.252352 0.224938 0.351313 0.00000 -9.90112 -9.89853 -9.89700 -9.89262 -9.89215 -9.89214 -9.88303 -9.88269 -9.88269 -9.88216 -9.88161 -9.88161 -0.96445 -0.78797 -0.76698 -0.70592 -0.68779 -0.68678 -0.67317 -0.64884 -0.59558 -0.59280 -0.56119 -0.54595 -0.51624 -0.51418 -0.50361 -0.48769 -0.46020 -0.42462 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0.87614 0.89940 0.91464 0.94152 0.95041 0.96013 0.96261 0.98495 1.02337 1.04632 1.04881 1.05235 1.05502 1.07151 1.07646 1.09009 1.11428 1.15025 1.16881 1.18109 1.20139 1.20445 1.21843 1.22332 1.24502 1.25993 1.29435 1.30725 1.32609 1.38294 1.38535 1.40864 1.47088 1.48970 1.50300 1.55977 1.72968 22.32681 22.49352 22.55977 22.58142 22.60092 22.60691 22.63045 22.67397 22.68519 22.68914 22.69449 22.70253 22.71302 22.72217 22.77814 22.80410 41.52352 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78766 -9.96131 -9.90773 -9.90495 -9.90152 -9.90112 -9.89853 -9.89700 -9.89262 -9.89215 -9.89214 -9.88303 -9.88269 -9.88269 -9.88216 -9.88161 -9.88161 -0.96445 -0.78797 -0.76698 -0.70592 -0.68779 -0.68678 -0.67317 -0.64884 -0.59558 -0.59280 -0.56119 -0.54595 -0.51624 -0.51418 -0.50361 -0.48769 -0.46020 -0.42462 -0.41338 -0.39629 -0.39510 -0.39338 -0.38480 -0.37377 -0.37043 -0.36313 -0.35302 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-0.0037 1.9865 1.9844 -0.0015 -0.0041 -4571.6331 -786.5691 -564.8088 338.6727 -0.0759 -6.6899 -0.0023 -0.1075 -0.0050 -830.6242 -922.8176 -237.8039 0.0209 -0.0279 -7.8906 0 -695.9953892 4.812E-9 9.256E-5 -0.4632596,3.9644092,-3.5011497,7.374233,0.0004164,0.0005845 C01 [X(C16H20O1)] 0.3718165 -0.6170364 -0.0000057 @ -0.000391754 0.000021174 -0.000000084 -0.000187780 0.000119275 -0.000000194 -0.000054292 -0.000045621 0.000000001 -0.000054600 0.000006194 -0.000058605 -0.000054577 0.000006128 0.000058631 -0.000029315 -0.000038819 -0.000000047 0.000103947 -0.000074850 0.000097284 0.000103996 -0.000074749 -0.000097037 0.000012650 0.000029793 0.000041941 0.000012688 0.000029824 -0.000041915 -0.000001717 -0.000038939 -0.000000048 0.000186549 0.000105069 -0.000000221 0.000177788 -0.000086828 0.000000229 -0.000023579 -0.000038522 0.000000047 -0.000358848 -0.000013326 0.000000010 -0.000187583 -0.000128135 0.000000004 0.000576949 0.000158442 0.000000050 0.000007662 0.000036985 0.000000034 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AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269933 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16245.inp" -scrdir="/scratch/" chk=000269933-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 000269933 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000566 0.000092 0.006917 0.002139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.423309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.2145118060 210 488 210 62 62 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 37 37 37 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 0 208.17059999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.809205 0.000000 8.090459 2.563928 0.000000 8.032586 2.569004 2.531719 0.000000 8.032569 2.569004 2.531718 2.536168 0.000000 6.579235 1.558437 1.552400 2.968795 2.968792 0.000000 6.508617 1.566754 2.965392 1.551960 2.975243 2.525714 0.000000 6.508595 1.566755 2.965394 2.975242 1.551960 2.525715 2.540639 0.000000 8.583205 3.009592 1.552086 1.552121 2.972577 2.536764 2.532815 3.585195 0.000000 8.583187 3.009591 1.552084 2.972577 1.552120 2.536759 3.585194 2.532816 2.534191 0.000000 8.520220 3.006365 2.970447 1.552652 1.552652 3.580256 2.535185 2.535183 2.535857 2.535858 0.000000 4.268366 1.540908 3.947226 3.925175 3.925171 2.579410 2.545947 2.545943 4.427593 4.427588 4.399830 0.000000 3.704523 2.604731 4.473880 4.995355 4.995333 2.928028 3.673544 3.673515 5.156083 5.156059 5.608075 1.420609 0.000000 3.752215 2.564292 5.124767 4.538739 4.538747 3.904965 3.099842 3.099852 5.399900 5.399906 4.837353 1.421079 2.422960 0.000000 2.406477 3.904079 5.884315 6.265187 6.265162 4.336831 4.839584 4.839553 6.523811 6.523786 6.862267 2.475590 1.410767 2.812862 0.000000 2.481418 3.876350 6.396954 5.903379 5.903379 5.053605 4.415196 4.415195 6.719165 6.719164 6.241462 2.475548 2.813385 1.409727 2.445301 0.000000 1.408525 4.401556 6.716393 6.649803 6.649789 5.226266 5.141128 5.141109 7.202217 7.202202 7.131705 2.861030 2.439628 2.441521 1.410640 1.415514 0.000000 8.710909 3.517233 1.108153 3.497448 3.497448 2.180690 3.964333 3.964337 2.189019 2.189019 3.977193 4.751765 5.015086 6.030774 6.396949 7.227259 7.382573 0.000000 8.621378 3.525210 3.497859 1.108242 3.501269 3.970269 2.182868 3.976812 2.189630 3.977004 2.189989 4.722605 5.801781 5.164209 6.993331 6.468445 7.281135 4.347041 0.000000 8.621351 3.525210 3.497858 3.501267 1.108242 3.970266 3.976813 2.182868 3.977002 2.189630 2.189988 4.722600 5.801749 5.164222 6.993294 6.468445 7.281113 4.347040 4.349347 0.000000 6.453721 2.198214 2.186887 3.362452 3.979613 1.109077 2.777853 3.500816 2.778807 3.499923 4.330570 2.823370 2.832692 4.175618 4.159067 5.175986 5.167706 2.500239 4.180132 5.024366 0.000000 6.453715 2.198216 2.186883 3.979613 3.362442 1.109077 3.500816 2.777850 3.499924 2.778794 4.330564 2.823373 2.832675 4.175628 4.159051 5.175991 5.167701 2.500236 5.024366 4.180121 1.786658 0.000000 6.318301 2.205084 3.978612 2.189970 3.378768 3.498200 1.107746 2.803366 3.498507 4.342175 2.786095 2.762074 4.056544 2.764337 5.016808 4.033380 5.007638 5.020478 2.504448 4.198245 3.790295 4.362339 0.000000 6.366811 2.195383 3.357600 2.197483 3.984179 2.771267 1.108588 3.506165 2.781803 4.332963 3.505637 2.778866 3.595219 3.408788 4.674743 4.531035 5.066208 4.170934 2.520391 5.029248 2.561162 3.786855 1.780252 0.000000 6.366771 2.195384 3.357605 3.984179 2.197483 2.771269 3.506164 1.108588 4.332967 2.781807 3.505636 2.778856 3.595167 3.408802 4.674687 4.531031 5.066172 4.170941 5.029248 2.520391 3.786852 2.561160 3.812711 4.354898 0.000000 6.318276 2.205082 3.978612 3.378764 2.189973 3.498199 2.803363 1.107744 4.342174 3.498509 2.786093 2.762067 4.056515 2.764347 5.016776 4.033377 5.007616 5.020479 4.198241 2.504453 4.362335 3.790292 2.610270 3.812709 1.780252 0.000000 9.677940 4.021728 2.194894 2.196354 3.365911 3.505065 3.502928 4.334441 1.108662 2.780190 2.786159 5.489617 6.236298 6.419132 7.615218 7.766209 8.290972 2.526404 2.527599 4.188679 3.788147 4.351192 4.353657 3.794498 5.056557 5.064563 0.000000 8.506643 3.397287 2.195806 2.194269 3.983667 2.788075 2.781014 4.336857 1.108834 3.503667 3.504134 4.589999 5.124431 5.610437 6.429070 6.825578 7.178384 2.519811 2.519760 5.030642 2.569350 3.793326 3.785254 2.569091 5.057928 5.070103 1.785432 0.000000 8.506611 3.397284 2.195805 3.983666 2.194268 2.788068 4.336854 2.781015 3.503667 1.108834 3.504134 4.589990 5.124390 5.610444 6.429026 6.825575 7.178357 2.519812 5.030643 2.519761 3.793319 2.569332 5.070104 5.057922 2.569095 3.785257 3.790573 4.358854 0.000000 9.677925 4.021729 2.194894 3.365914 2.196354 3.505062 4.334441 3.502930 2.780191 1.108663 2.786162 5.489614 6.236279 6.419138 7.615197 7.766209 8.290959 2.526404 4.188683 2.527598 4.351194 3.788135 5.064566 5.056555 3.794501 4.353660 2.565050 3.790574 1.785432 0.000000 9.621952 4.021481 3.372092 2.195992 2.195994 4.336655 3.504171 3.504170 2.788832 2.788834 1.108711 5.468435 6.623124 5.946039 7.913575 7.350060 8.229680 4.199368 2.524257 2.524257 5.058910 5.058904 3.793238 4.360743 4.360744 3.793237 2.579394 3.798238 3.798241 2.579398 0.000000 8.393524 3.389456 3.979530 2.195349 2.195348 4.327037 2.783083 2.783079 3.504632 3.504632 1.109281 4.540520 5.880612 4.641980 7.004976 5.992217 7.052786 5.028882 2.522134 2.522132 5.053735 5.053730 2.573893 3.796265 3.796261 2.573889 3.798103 4.357777 4.357776 3.798105 1.784299 0.000000 4.558914 2.830926 4.049582 5.067156 5.067125 2.530380 3.955584 3.955548 4.891643 4.891610 5.757660 2.184008 1.093769 3.424443 2.153355 3.906843 3.418039 4.373199 5.923217 5.923173 2.262389 2.262354 4.584698 3.797146 3.797080 4.584664 5.931546 4.783578 4.783519 5.931518 6.678086 6.220373 0.000000 4.632165 2.762001 5.251659 4.223637 4.223663 4.285239 2.942893 2.942927 5.339857 5.339876 4.321715 2.184935 3.425812 1.096332 3.908932 2.155754 3.423995 6.262706 4.744672 4.744711 4.689396 4.689414 2.279406 3.473320 3.473368 2.279450 6.268506 5.675694 5.675724 6.268524 5.411996 3.909349 4.346900 0.000000 2.600754 4.793001 6.505513 7.135328 7.135296 4.959220 5.758193 5.758155 7.226214 7.226180 7.791782 3.470418 2.190026 3.907180 1.094405 3.430487 2.163502 6.867571 7.871608 7.871559 4.652418 4.652394 6.026561 5.494986 5.494915 6.026522 8.306442 7.043566 7.043506 8.306412 8.812929 8.009528 2.494972 5.003126 0.000000 2.747374 4.742617 7.301306 6.551349 6.551356 6.034479 5.105771 5.105777 7.523631 7.523635 6.788037 3.465155 3.911995 2.178425 3.443607 1.098640 2.187049 8.187563 7.016427 7.016438 6.195248 6.195258 4.519387 5.267169 5.267178 4.519394 8.536398 7.664637 7.664644 8.536403 7.884259 6.372752 5.005482 2.477074 4.339376 0.000000 0.989119 6.252997 8.657657 8.363860 8.363847 7.191811 6.837084 6.837068 9.064955 9.064942 8.775698 4.736513 4.421518 3.938354 3.243870 2.540570 1.985801 9.357941 8.890119 8.890100 7.130559 7.130556 6.489550 6.753459 6.753429 6.489531 10.146012 9.033565 9.033541 10.146001 9.884371 8.525039 5.363370 4.643019 3.571166 2.384083 0.000000 C16H20O 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 0 208.17059999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,6,7,8,3,4,5,12,17,2,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:1.3,2.3,3.3,4.3,14.3,15.3/rA:37OCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s12;s12;s13;s14;s1s15s16;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2766357 0.2616285 0.2499670 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= 10153 NPrTT= 51138 LenC2= 9416 LenP2D= 31734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.42D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.655814398026 -695.726823765940 -0.071009367914 -695.978549070584 -0.251725304644 -695.984416577029 -0.005867506445 -695.994294574454 -0.009877997425 -695.995603138217 -0.001308563763 -695.995645702882 -0.000042564666 -695.995655278278 -0.000009575395 -695.995392311824 0.000262966453 -695.995392658259 -0.000000346434 -695.995392847225 -0.000000188966 -695.995393263146 -0.000000415921 -695.995393283316 -0.000000020170 -695.995393283789 -0.000000000473 -695.995393283930 -0.000000000141 -695.995393283885 0.000000000045 -695.995393283910 -0.000000000025 -695.995393284 17 6.922691098547e+02 -4.078238334640e+03 1.459759319695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140733. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 3.04D+02 1.12D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 7.70D+01 2.32D+00. 111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 2.89D-01 5.93D-02. 111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.06D-04 1.07D-03. 64 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.15D-08 9.40D-06. 6 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 6.87D-13 9.96D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 4.66D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.539 1.657 154.805 0.005 0.001 117.490 351.019 -0.761 305.848 0.008 0.003 195.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2984.300S 2018-03-17T16:58:49.000+01:00 -18.78766 -9.96131 -9.90774 -9.90495 -9.90152 -9.90112 -9.89853 -9.89700 -9.89262 -9.89215 -9.89214 -9.88303 -9.88269 -9.88269 -9.88216 -9.88161 -9.88161 -0.96445 -0.78797 -0.76698 -0.70592 -0.68779 -0.68678 -0.67317 -0.64884 -0.59558 -0.59280 -0.56119 -0.54595 -0.51624 -0.51418 -0.50361 -0.48769 -0.46020 -0.42462 -0.41338 -0.39629 -0.39510 -0.39338 -0.38480 -0.37377 -0.37043 -0.36313 -0.35302 -0.34977 -0.34730 -0.33723 -0.33552 -0.32635 -0.31132 -0.29343 -0.29256 -0.28058 -0.27799 -0.27788 -0.27359 -0.26953 -0.24176 -0.23644 -0.23350 -0.22235 -0.18646 -0.03417 -0.01911 0.03538 0.07156 0.08565 0.10172 0.10733 0.10816 0.11441 0.11541 0.12336 0.12684 0.12896 0.13858 0.14308 0.14667 0.15323 0.15833 0.16259 0.16712 0.17928 0.18556 0.19468 0.19673 0.19958 0.19972 0.20618 0.20957 0.21218 0.22049 0.22645 0.23060 0.23565 0.23654 0.24661 0.26970 0.27135 0.27371 0.28252 0.28330 0.28911 0.29618 0.30615 0.31510 0.32034 0.32768 0.33106 0.33349 0.34345 0.34750 0.36779 0.37021 0.38199 0.39382 0.39398 0.40417 0.41314 0.42145 0.42487 0.43452 0.43609 0.44221 0.46221 0.47304 0.47482 0.47714 0.48327 0.48333 0.49696 0.50330 0.50917 0.51365 0.52092 0.53166 0.54405 0.55874 0.56963 0.58936 0.59116 0.62866 0.63974 0.65861 0.69263 0.69980 0.70458 0.71794 0.72310 0.73275 0.73538 0.76843 0.81859 0.81952 0.83795 0.86868 0.87614 0.89940 0.91464 0.94152 0.95040 0.96013 0.96260 0.98495 1.02337 1.04632 1.04880 1.05235 1.05502 1.07151 1.07646 1.09009 1.11428 1.15025 1.16881 1.18109 1.20139 1.20444 1.21843 1.22332 1.24501 1.25993 1.29435 1.30725 1.32609 1.38295 1.38535 1.40864 1.47088 1.48970 1.50301 1.55977 1.72968 22.32681 22.49352 22.55977 22.58142 22.60092 22.60691 22.63045 22.67397 22.68519 22.68914 22.69449 22.70253 22.71302 22.72217 22.77814 22.80410 41.52352 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 O 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 H H -0.436647 0.267664 -0.110322 -0.094368 -0.094366 -0.549174 -0.527325 -0.527326 -0.453998 -0.454000 -0.451662 0.450740 -0.400551 -0.365027 -0.381041 -0.433105 0.284741 0.194835 0.195959 0.195960 0.201149 0.201146 0.202696 0.214479 0.214479 0.202698 0.195273 0.194779 0.194779 0.195273 0.197056 0.188995 0.251175 0.223283 0.245688 0.214804 0.351263 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 O C C C C C C C C C C C C C C C C -0.085385 0.267664 0.084513 0.101591 0.101593 -0.146878 -0.110150 -0.110148 -0.063947 -0.063948 -0.065612 0.450740 -0.149377 -0.141744 -0.135353 -0.218302 0.284741 0.00000 3.65571647e-01 -6.20747932e-01 -6.05507408e-06 2.18539422e+02 1.65693264e+00 1.54805232e+02 5.21901060e-03 1.06484951e-03 1.17490343e+02 -27.5177 -3.9211 -0.0008 -0.0005 -0.0003 11.0765 39.2527 68.4984 119.2653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0839 68.4871 119.2229 185.1502 242.1041 258.7772 297.1940 301.7931 345.2422 358.0807 385.4521 387.8603 405.7675 410.6482 412.2889 434.0768 439.9159 445.9919 535.4506 560.0291 629.8071 637.7657 643.3452 677.7896 726.9191 762.1594 795.4587 799.5689 808.2484 813.0001 832.0487 853.0959 869.5857 870.6781 874.7433 923.7604 941.8005 944.0171 960.1154 969.6822 969.9179 976.6238 999.4281 1021.3200 1046.7596 1048.4637 1049.9539 1101.6569 1102.3987 1102.9522 1106.4746 1108.4744 1111.5915 1144.5907 1178.6517 1183.1114 1186.8614 1212.0470 1248.0611 1251.9185 1257.1957 1284.4581 1286.6655 1292.9059 1305.5169 1307.5959 1312.1617 1319.6797 1323.2815 1338.8625 1340.9270 1352.1087 1359.3288 1359.3456 1382.8375 1419.9183 1451.2397 1451.3820 1461.4382 1461.6386 1466.3329 1482.7168 1502.3225 1594.2797 1626.2398 2955.6223 2959.0306 2960.7564 2961.0112 2962.6601 2967.0735 2990.3656 2990.7054 3003.3401 3014.0174 3015.3649 3017.6790 3025.6754 3026.2217 3028.6943 3103.1829 3133.8626 3148.3279 3169.7168 3582.8112 3.8170 4.4522 3.8852 4.2773 5.9412 2.9088 2.3429 2.0244 1.1152 2.8269 3.9429 4.3592 3.4661 3.2889 1.9910 1.8982 1.7732 2.8190 2.3484 5.2034 4.9575 3.7399 5.0239 4.1900 3.8082 4.2115 1.6862 5.0639 2.8728 1.7752 1.6397 3.9847 1.5675 1.5806 1.5829 1.4558 2.0869 1.7641 1.4432 2.2131 2.1642 2.2120 3.6056 3.9569 1.8133 1.8515 1.7295 1.4325 1.2762 1.5272 1.3689 1.0527 1.0170 1.3556 1.1837 1.2255 1.1426 3.2861 2.4409 1.5197 1.6277 1.7817 1.8298 1.8712 2.2208 1.4393 1.5470 1.5992 1.3126 1.4418 1.4740 1.4641 1.5779 1.5586 4.6787 3.2466 1.0817 1.0875 1.0908 1.0958 1.0931 1.0914 2.5583 6.2619 6.3698 1.0601 1.0640 1.0610 1.0618 1.0594 1.0611 1.0832 1.0828 1.0828 1.1030 1.1031 1.1032 1.1022 1.1021 1.1021 1.0877 1.0946 1.0871 1.0962 1.0660 0.0034 0.0123 0.0325 0.0864 0.2052 0.1148 0.1219 0.1086 0.0783 0.2136 0.3452 0.3864 0.3362 0.3268 0.1994 0.2107 0.2022 0.3304 0.3967 0.9615 1.1586 0.8963 1.2251 1.1341 1.1856 1.4414 0.6286 1.9074 1.1057 0.6913 0.6688 1.7086 0.6983 0.7060 0.7136 0.7319 1.0906 0.9262 0.7839 1.2261 1.1995 1.2430 2.1219 2.4318 1.1706 1.1992 1.1234 1.0243 0.9138 1.0946 0.9874 0.7621 0.7404 1.0464 0.9689 1.0107 0.9483 2.8443 2.2401 1.4033 1.5158 1.7319 1.7848 1.8429 2.2301 1.4499 1.5693 1.6409 1.3542 1.5228 1.5615 1.5770 1.7178 1.6968 5.2713 3.8566 1.3423 1.3497 1.3726 1.3793 1.3847 1.4136 3.4020 9.3775 9.9254 5.4562 5.4889 5.4800 5.4849 5.4789 5.5038 5.7072 5.7060 5.7545 5.9039 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