Gaussian 09 GINC-KIMIK2021 CBGUSER 000237465 EM64L-G09RevD.01 10-Jan-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7941.inp" -scrdir="/scratch/" chk=000237465.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 000237465 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 16 16 16 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 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 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 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 8 6 8 11 33 5 6 19 7 20 21 22 23 9 24 25 10 26 11 27 28 12 29 30 31 13 32 14 15 16 34 17 35 18 36 18 37 38 1.4542 1.4375 1.4488 1.4412 1.4353 0.9756 1.5297 1.5459 1.1103 1.5334 1.1067 1.1105 1.1015 1.1011 1.5313 1.1076 1.1107 1.5033 1.1081 1.531 1.1091 1.1067 1.3361 1.091 1.1039 1.1069 1.4717 1.0973 1.4045 1.4066 1.3975 1.0889 1.3961 1.0882 1.398 1.0891 1.3993 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 11 1 1 1 5 5 6 4 4 4 7 7 20 2 2 2 4 4 22 5 5 5 9 9 24 1 1 1 2 2 10 7 7 7 11 11 27 8 8 12 3 3 3 9 9 30 10 10 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 33 5 6 19 6 19 19 7 20 21 20 21 21 4 22 23 22 23 23 9 24 25 24 25 25 2 10 26 10 26 26 11 27 28 27 28 28 12 29 29 9 30 31 30 31 31 13 32 32 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 109.1038 108.6579 110.7558 109.9283 103.9776 103.0491 113.3462 112.4019 113.2229 111.0862 109.9641 109.4564 110.3292 109.6806 106.2024 105.4712 104.5727 107.2153 113.9581 114.281 110.499 111.3958 110.0398 108.9928 110.0375 110.383 105.8382 105.0254 112.8205 106.68 110.4315 106.7614 114.5068 111.1546 110.4882 110.3152 109.117 110.1975 105.4091 122.4766 114.0163 123.5068 110.5938 109.0329 102.407 112.3961 112.4107 109.5112 124.1803 120.5024 115.3075 121.3546 119.1909 119.4525 120.1206 119.9606 119.9171 120.1353 119.9055 119.9589 120.234 119.7986 119.9674 120.2049 119.9208 119.8741 119.8505 120.1003 120.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 6 6 6 33 33 33 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 1 1 2 2 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 10 10 32 32 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 8 8 8 6 6 6 8 8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 19 2 10 26 4 22 23 1 10 26 9 30 31 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 11 27 28 11 27 28 11 27 28 12 29 12 29 12 29 3 30 31 3 30 31 3 30 31 13 32 13 32 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -103.1525 18.4911 136.8376 -28.1583 92.1789 -141.246 -15.1507 -135.6347 107.02 26.6288 -95.2773 139.6591 -60.2626 63.8056 179.7592 -64.5287 173.0446 56.7378 179.6017 57.1749 -59.1318 49.6271 -72.7996 170.8936 -1.9386 112.1828 -119.4389 117.4021 -128.4765 -0.0982 -113.0383 1.0831 129.4614 176.4064 -61.2749 54.3694 -61.3786 60.9402 176.5844 55.2715 177.5902 -66.7656 -179.5795 59.1242 -57.0305 58.1005 -63.1959 -179.3506 -58.35 -179.6463 64.199 35.4592 -144.6978 152.6462 -27.5108 -86.8205 93.0224 -173.8296 64.0543 -60.0494 -51.7336 -173.8498 62.0466 63.5535 -58.5626 177.3337 179.2756 -1.9178 -0.5523 178.2543 -37.6714 142.8486 143.466 -36.014 -179.7667 -0.2449 -0.288 179.2338 -179.9551 -0.1371 0.5549 -179.6272 -0.1098 179.8678 -179.6318 0.3458 -0.4251 179.7534 179.7571 -0.0645 0.2433 -179.8973 -179.7342 0.1251 0.0245 -179.8349 179.8462 -0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9826 LenP2D= 31480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.00D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00178 0.00325 0.00358 0.00380 0.00455 0.00756 0.00949 0.01260 0.01708 0.01801 0.02042 0.02074 0.02099 0.02106 0.02116 0.02119 0.02123 0.02133 0.02165 0.03132 0.03503 0.03533 0.03553 0.03966 0.04460 0.04777 0.04820 0.04828 0.04892 0.04912 0.05680 0.05982 0.06464 0.08113 0.08312 0.08340 0.08433 0.08551 0.09657 0.10812 0.11136 0.11846 0.12186 0.12218 0.12244 0.13965 0.14912 0.15837 0.15963 0.16000 0.16001 0.16003 0.16014 0.16175 0.16672 0.17020 0.20821 0.21837 0.21889 0.22000 0.22002 0.22031 0.22124 0.22601 0.23291 0.23593 0.24268 0.26555 0.28002 0.29202 0.29420 0.29437 0.30541 0.32496 0.32552 0.32578 0.32672 0.32796 0.32878 0.32938 0.32990 0.33006 0.33203 0.33346 0.33517 0.33635 0.34082 0.34801 0.34908 0.34952 0.34981 0.35012 0.35112 0.35229 0.35390 0.36634 0.38159 0.38987 0.41307 0.41691 0.41933 0.45238 0.45577 0.46166 0.46939 0.52655 0.58308 RFO step: Lambda=-3.25852572D-08. 1 2 3 0.00250715 0.00000216 0.00000000 0.00000112 0.00000077 0.00000077 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 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 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 2.83745 2.78452 2.79412 2.80180 2.78368 1.87220 2.89632 2.92006 2.09475 2.91886 2.09801 2.09397 2.07919 2.09568 2.92042 2.09740 2.09296 2.86026 2.08988 2.90913 2.09367 2.10038 2.57257 2.07555 2.10177 2.08512 2.79062 2.07751 2.69288 2.69048 2.66214 2.07070 2.66690 2.07359 2.67717 2.07101 2.67121 2.07070 2.07034 1.88588 1.81609 1.89687 1.91605 1.80554 1.86316 2.00729 1.93046 1.93217 1.97229 1.89174 1.89717 1.91134 1.92041 1.86777 1.80873 1.86325 1.93363 1.98699 1.93858 1.92777 1.96669 1.90708 1.89728 1.90796 1.92466 1.85687 1.85482 1.96518 1.90211 1.93590 1.84031 1.95851 1.96298 1.92403 1.90809 1.89483 1.90868 1.86246 2.17014 1.98300 2.12994 1.96823 1.93409 1.81726 1.92281 1.92967 1.88785 2.21920 2.03599 2.02789 2.15195 2.07090 2.06033 2.10872 2.09233 2.08213 2.11547 2.07691 2.09080 2.10191 2.09029 2.09098 2.09495 2.09300 2.09524 2.08498 2.09820 2.10000 -2.33031 -0.17958 1.85980 -0.23134 1.89144 -2.20684 -0.67250 -2.77553 1.40788 0.56835 -1.57302 2.58607 -1.04597 1.11876 -3.13850 -1.09756 3.06386 1.03960 -3.12456 1.03686 -0.98740 0.95401 -1.16775 3.09117 0.52367 2.54067 -1.55331 2.61294 -1.65325 0.53596 -1.46651 0.55049 2.73970 3.11811 -1.04048 0.97921 -1.05440 1.07020 3.08988 0.99398 3.11858 -1.14492 3.13069 1.01337 -1.02875 1.00659 -1.11073 3.13034 -1.02903 3.13683 1.09471 0.12627 -3.03091 2.20233 -0.95486 -2.02755 1.09846 -3.10631 1.00594 -1.07984 -0.97239 3.13986 1.05408 1.05347 -1.11746 3.07994 -3.14016 0.01685 0.01829 -3.10790 0.05075 -3.09243 -3.10619 0.03381 -3.14041 0.00466 0.00276 -3.13535 3.13993 0.00385 -0.00317 -3.13925 -0.00083 -3.14118 3.13730 -0.00306 0.00164 -3.13923 3.13768 -0.00319 -0.00077 3.14144 3.13958 -0.00139 0.00037 3.14134 3.14124 -0.00097 0.00000 -0.00004 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00016 -0.00008 -0.00018 -0.00010 -0.00004 -0.00004 0.00018 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00017 -0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00013 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00016 0.00008 0.00029 0.00008 -0.00022 -0.00013 -0.00008 0.00007 0.00004 -0.00003 0.00007 0.00001 -0.00003 -0.00006 0.00010 0.00007 -0.00003 0.00002 -0.00011 -0.00004 0.00002 0.00004 -0.00005 0.00000 0.00004 -0.00004 -0.00009 0.00023 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-0.00014 -0.00013 -0.00010 -0.00006 -0.00002 -0.00026 -0.00021 0.00001 -0.00001 -0.00002 -0.00004 -0.00006 -0.00006 -0.00010 -0.00010 0.00009 0.00008 0.00011 0.00010 0.00005 -0.00007 0.00004 -0.00004 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00007 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00003 0.00007 -0.00006 -0.00004 -0.00001 0.00000 -0.00004 0.00008 0.00003 -0.00006 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00007 -0.00008 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00004 0.00013 -0.00009 -0.00004 0.00002 0.00002 0.00009 -0.00006 0.00000 -0.00007 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00026 0.00023 0.00023 -0.00034 -0.00039 -0.00045 -0.00015 -0.00010 -0.00018 0.00031 0.00035 0.00042 0.00043 0.00039 0.00036 -0.00008 -0.00010 -0.00011 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00012 -0.00004 0.00000 -0.00004 -0.00008 -0.00004 -0.00009 -0.00004 0.00000 -0.00004 -0.00019 -0.00017 -0.00019 -0.00011 -0.00009 -0.00011 -0.00013 -0.00011 -0.00013 0.00013 0.00012 0.00007 0.00014 0.00012 0.00008 0.00013 0.00012 0.00007 0.00021 0.00021 0.00018 0.00019 0.00019 0.00020 -0.00043 -0.00043 -0.00031 -0.00039 -0.00039 -0.00027 -0.00036 -0.00036 -0.00024 -0.00005 -0.00017 -0.00005 -0.00018 -0.00069 -0.00083 -0.00056 -0.00070 -0.00014 -0.00028 0.00001 -0.00013 0.00011 0.00012 -0.00002 -0.00001 -0.00001 -0.00003 0.00013 0.00011 0.00005 0.00002 0.00004 0.00001 0.00004 0.00004 0.00006 0.00006 -0.00005 -0.00005 -0.00002 -0.00003 0.00006 -0.00023 -0.00004 -0.00022 -0.00015 0.00001 -0.00003 0.00016 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00014 -0.00001 0.00005 0.00001 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00013 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00024 0.00006 0.00025 0.00010 -0.00023 -0.00015 -0.00003 0.00007 0.00007 0.00004 0.00002 -0.00003 -0.00004 -0.00006 0.00007 0.00015 0.00000 -0.00004 -0.00014 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00006 -0.00008 0.00021 -0.00010 -0.00007 0.00022 -0.00019 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00014 -0.00017 0.00002 0.00006 0.00003 0.00012 -0.00009 -0.00006 -0.00006 -0.00015 0.00021 -0.00006 -0.00008 0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00227 0.00228 0.00231 -0.00248 -0.00249 -0.00266 -0.00016 -0.00022 -0.00029 0.00165 0.00148 0.00161 0.00091 0.00086 0.00087 0.00048 0.00045 0.00049 0.00027 0.00024 0.00028 0.00033 0.00030 0.00034 -0.00127 -0.00107 -0.00124 -0.00097 -0.00077 -0.00094 -0.00108 -0.00088 -0.00105 0.00066 0.00072 0.00064 0.00073 0.00079 0.00071 0.00062 0.00068 0.00060 0.00001 -0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 0.00126 0.00097 0.00126 0.00097 0.00137 0.00108 -0.00020 -0.00021 -0.00005 -0.00018 -0.00020 -0.00003 -0.00021 -0.00022 -0.00006 -0.00023 -0.00018 0.00009 0.00014 0.00036 0.00026 0.00031 0.00021 0.00006 0.00012 0.00017 0.00022 -0.00006 -0.00002 -0.00016 -0.00012 -0.00008 -0.00005 -0.00013 -0.00011 0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00004 0.00003 0.00008 0.00008 2.83751 2.78429 2.79408 2.80158 2.78353 1.87220 2.89629 2.92021 2.09474 2.91885 2.09804 2.09397 2.07918 2.09571 2.92038 2.09741 2.09297 2.86040 2.08986 2.90918 2.09368 2.10040 2.57252 2.07556 2.10179 2.08513 2.79075 2.07752 2.69287 2.69045 2.66217 2.07070 2.66693 2.07359 2.67716 2.07102 2.67122 2.07070 2.07035 1.88579 1.81585 1.89692 1.91631 1.80564 1.86292 2.00714 1.93042 1.93224 1.97236 1.89177 1.89719 1.91131 1.92037 1.86771 1.80880 1.86340 1.93363 1.98695 1.93844 1.92775 1.96670 1.90710 1.89724 1.90799 1.92469 1.85681 1.85475 1.96539 1.90202 1.93584 1.84053 1.95832 1.96301 1.92403 1.90809 1.89484 1.90866 1.86244 2.17028 1.98283 2.12997 1.96829 1.93412 1.81738 1.92272 1.92961 1.88779 2.21905 2.03620 2.02783 2.15187 2.07093 2.06038 2.10870 2.09237 2.08211 2.11543 2.07695 2.09079 2.10190 2.09028 2.09100 2.09495 2.09302 2.09522 2.08500 2.09823 2.09996 -2.32804 -0.17730 1.86210 -0.23382 1.88896 -2.20950 -0.67266 -2.77576 1.40759 0.57000 -1.57154 2.58768 -1.04506 1.11963 -3.13763 -1.09708 3.06431 1.04009 -3.12429 1.03710 -0.98712 0.95434 -1.16746 3.09151 0.52240 2.53960 -1.55455 2.61197 -1.65402 0.53502 -1.46760 0.54961 2.73864 3.11877 -1.03976 0.97985 -1.05367 1.07098 3.09059 0.99460 3.11925 -1.14433 3.13071 1.01336 -1.02874 1.00656 -1.11079 3.13029 -1.02904 3.13679 1.09469 0.12753 -3.02994 2.20359 -0.95389 -2.02617 1.09954 -3.10651 1.00573 -1.07989 -0.97257 3.13967 1.05405 1.05326 -1.11769 3.07988 -3.14038 0.01667 0.01837 -3.10776 0.05111 -3.09217 -3.10588 0.03402 -3.14035 0.00478 0.00292 -3.13513 3.13987 0.00383 -0.00333 -3.13937 -0.00091 -3.14124 3.13717 -0.00316 0.00170 -3.13922 3.13770 -0.00322 -0.00080 3.14142 3.13953 -0.00143 0.00041 3.14137 3.14133 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.008320 0.002508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.501240e-08 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 8 6 8 11 33 5 6 19 7 20 21 22 23 9 24 25 10 26 11 27 28 12 29 30 31 13 32 14 15 16 34 17 35 18 36 18 37 38 1.5015 1.4735 1.4786 1.4826 1.4731 0.9907 1.5327 1.5452 1.1085 1.5446 1.1102 1.1081 1.1003 1.109 1.5454 1.1099 1.1075 1.5136 1.1059 1.5394 1.1079 1.1115 1.3613 1.0983 1.1122 1.1034 1.4767 1.0994 1.425 1.4237 1.4087 1.0958 1.4113 1.0973 1.4167 1.0959 1.4135 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 11 1 1 1 5 5 6 4 4 4 7 7 20 2 2 2 4 4 22 5 5 5 9 9 24 1 1 1 2 2 10 7 7 7 11 11 27 8 8 12 3 3 3 9 9 30 10 10 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 33 5 6 19 6 19 19 7 20 21 20 21 21 4 22 23 22 23 23 9 24 25 24 25 25 2 10 26 10 26 26 11 27 28 27 28 28 12 29 29 9 30 31 30 31 31 13 32 32 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 108.0529 104.0541 108.6824 109.7819 103.4501 106.751 115.0094 110.6071 110.7053 113.004 108.3885 108.7001 109.5114 110.0312 107.0153 103.6326 106.7562 110.7891 113.8459 111.0723 110.4529 112.6829 109.2679 108.7062 109.318 110.2746 106.3908 106.2736 112.5968 108.983 110.9191 105.4421 112.2142 112.4706 110.2388 109.3253 108.5658 109.3593 106.711 124.3397 113.6173 122.0368 112.771 110.8154 104.1215 110.1688 110.5621 108.1658 127.151 116.6538 116.1898 123.2978 118.6539 118.0483 120.821 119.8816 119.2971 121.2072 118.9981 119.7939 120.4307 119.7649 119.8044 120.0317 119.9201 120.0482 119.4608 120.2182 120.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 6 6 6 33 33 33 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 1 1 2 2 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 10 10 32 32 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 8 8 8 6 6 6 8 8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 19 2 10 26 4 22 23 1 10 26 9 30 31 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 11 27 28 11 27 28 11 27 28 12 29 12 29 12 29 3 30 31 3 30 31 3 30 31 13 32 13 32 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -133.5169 -10.2893 106.5586 -13.2546 108.3717 -126.4426 -38.5313 -159.0264 80.6654 32.564 -90.1273 148.1709 -59.9296 64.1004 -179.8228 -62.8856 175.5463 59.5647 -179.0243 59.4076 -56.574 54.6606 -66.9074 177.111 30.0039 145.5695 -88.9981 149.7104 -94.724 30.7084 -84.025 31.5406 156.973 178.6548 -59.6149 56.1047 -60.4126 61.3177 177.0373 56.9509 178.6812 -65.5992 179.3755 58.0617 -58.943 57.6735 -63.6403 179.355 -58.9591 179.7271 62.7224 7.2348 -173.6584 126.184 -54.7093 -116.1699 62.9369 -177.9784 57.6363 -61.87 -55.7138 179.9008 60.3946 60.3595 -64.0259 176.4678 -179.9177 0.9653 1.0478 -178.0693 2.9077 -177.1833 -177.9717 1.9374 -179.9324 0.2672 0.158 -179.6424 179.9045 0.2204 -0.1816 -179.8657 -0.0476 -179.9766 179.7539 -0.1751 0.094 -179.8647 179.7757 -0.183 -0.0443 179.9913 179.8847 -0.0797 0.0214 179.9858 179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-14.8158 -0.1867 -0.7833 160.1724 -38.7009 -13.4366 89.3709 76.7383 24.5944 28.5388 -0.9818 10.1887 -8.2728 -4351.9274 -3606.6846 -473.3738 -223.6628 -193.9274 -149.9543 -133.2717 -319.9602 -7.3277 -1496.4055 -793.6979 -654.2328 -59.2118 -151.2676 63.2894 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365137 0.000000 6.748234 8.692328 0.000000 1.501512 2.377173 6.410131 0.000000 2.482199 3.728391 5.080372 1.532665 0.000000 2.391987 1.478587 7.675912 1.545227 2.596013 0.000000 3.029811 4.879931 3.879780 2.566150 1.544594 3.968040 0.000000 1.473504 1.482649 8.133371 2.407701 3.600005 2.334348 4.438300 0.000000 4.431951 6.217530 2.509028 3.943415 2.571989 5.167588 1.545420 5.778556 0.000000 2.485172 2.468137 8.429614 3.405970 4.175912 3.120854 5.069895 1.513582 6.161527 0.000000 5.406786 7.422772 1.473060 5.130640 3.944492 6.498532 2.564536 6.833799 1.539447 7.269253 0.000000 2.861746 3.594556 7.680848 3.786533 4.070695 3.822478 4.772622 2.543394 5.600443 1.361346 6.649973 0.000000 4.328686 4.865278 8.335418 5.159629 5.231797 5.060189 5.906535 3.942420 6.471940 2.542078 7.489505 1.476731 0.000000 5.325217 5.303619 9.707037 6.104230 6.339662 5.687899 7.179375 4.596798 7.789609 3.083552 8.872777 2.553808 1.425011 0.000000 5.075467 6.025944 7.782047 5.859784 5.593573 6.007422 6.009439 5.029491 6.265156 3.786309 7.127813 2.494819 1.423741 2.442475 0.000000 6.669947 6.687529 10.465523 7.419249 7.510811 7.005170 8.297500 6.001780 8.736095 4.489179 9.772001 3.836714 2.464206 1.408745 2.816648 0.000000 6.476306 7.277951 8.711452 7.223340 6.896250 7.271117 7.311902 6.343603 7.411620 5.002819 8.222314 3.802883 2.469992 2.825485 1.411265 2.444374 0.000000 7.170064 7.567917 10.024618 7.914796 7.760756 7.711302 8.363630 6.759895 8.577859 5.291972 9.490712 4.332265 2.856411 2.452199 2.446747 1.416695 1.413544 0.000000 2.107775 2.837940 6.588660 1.108495 2.184889 2.197203 2.788236 3.020694 4.244067 4.273344 5.246039 4.769025 6.187054 7.122447 6.885325 8.462125 8.267228 8.976488 0.000000 3.433875 4.194303 5.216712 2.157594 1.110218 2.828671 2.182624 4.402825 2.821646 5.002525 4.245565 4.974408 6.055964 7.071893 6.418209 8.204607 7.651769 8.469118 2.548665 0.000000 2.708654 3.864960 5.217929 2.160074 1.108082 2.810876 2.187722 3.597472 2.801572 3.751161 4.242020 3.387194 4.359891 5.476761 4.639343 6.565745 5.889116 6.750273 3.089187 1.783373 0.000000 3.322923 2.082024 8.167965 2.230017 3.182955 1.100262 4.533208 3.264349 5.690514 4.138595 7.020305 4.907427 6.104367 6.643267 7.059803 7.936736 8.292491 8.686484 2.446011 3.060043 3.579301 0.000000 2.899891 2.140103 7.626879 2.202233 2.691941 1.108984 4.189737 2.764543 5.147164 2.995010 6.583562 3.459461 4.477607 5.046689 5.381132 6.277202 6.553312 6.946785 3.094732 2.868727 2.485264 1.814709 0.000000 3.421780 5.140366 4.152740 2.809245 2.179233 4.262490 1.109897 4.840575 2.180607 5.726644 2.789643 5.621927 6.854914 8.091881 7.044682 9.268194 8.372520 9.400592 2.574655 2.519187 3.099731 4.627081 4.710374 0.000000 2.639427 4.835961 4.195207 2.771986 2.170192 4.223290 1.107547 4.077051 2.191166 4.645617 2.813747 4.268256 5.414569 6.740160 5.485502 7.859389 6.817168 7.901038 3.060769 3.089316 2.545074 4.959214 4.474577 1.775471 0.000000 2.110549 2.072311 8.805550 3.191970 4.487397 3.217917 5.122192 1.105915 6.537381 2.186247 7.443375 3.258053 4.581554 5.133903 5.683769 6.521694 6.966938 7.331395 3.513323 5.306219 4.601123 3.983694 3.797978 5.381989 4.634653 0.000000 5.047638 6.533933 2.721003 4.251494 2.813615 5.312544 2.190989 6.330862 1.107922 6.759223 2.164136 6.286980 7.144663 8.388636 6.990583 9.325537 8.093572 9.201866 4.477730 2.608873 3.126400 5.652309 5.256163 2.545926 3.109252 7.149118 0.000000 4.551552 6.300362 2.770621 4.228114 2.807724 5.285858 2.181874 5.768142 1.111474 5.872042 2.177079 5.111647 5.776632 7.095064 5.413568 7.928371 6.469868 7.663684 4.774116 3.167615 2.579791 5.933289 5.052173 3.097483 2.541061 6.603638 1.780743 0.000000 3.454556 2.735977 9.494660 4.253672 5.117829 3.635478 6.116748 2.197562 7.205371 1.098333 8.351591 2.155437 2.846507 2.845718 4.243096 4.215322 5.265402 5.259925 5.066710 5.843967 4.677782 4.515227 3.454380 6.741667 5.733443 2.597777 7.749273 6.891885 0.000000 5.216819 7.417120 2.138065 5.255683 4.247245 6.680597 2.802033 6.626804 2.188057 7.004665 1.112211 6.322247 7.133133 8.548081 6.714834 9.429451 7.808075 9.110289 5.410457 4.792775 4.459069 7.324757 6.793936 3.116059 2.594098 7.136284 3.092685 2.545780 8.100996 0.000000 5.691204 7.644285 2.044628 5.301756 4.266089 6.721086 2.837983 7.155339 2.186450 7.789628 1.103396 7.326697 8.294538 9.662061 8.049996 10.639873 9.202926 10.442097 5.184990 4.447084 4.803299 7.115935 6.958004 2.610600 3.193979 7.684109 2.509084 3.098140 8.866822 1.794353 0.000000 2.436144 3.860522 6.637455 3.366546 3.398147 3.826844 3.843122 2.721548 4.622014 2.098725 5.588832 1.099370 2.195991 3.503034 2.657939 4.659993 4.067767 4.892920 4.313638 4.398261 2.757599 4.920032 3.569907 4.737415 3.259228 3.456152 5.396370 4.156038 3.098475 5.226960 6.281507 0.000000 6.821025 8.752359 0.990724 6.571799 5.187464 7.752590 4.133014 8.132248 2.693485 8.248888 2.021483 7.373714 7.869566 9.225202 7.189099 9.880189 8.013782 9.343069 6.906227 5.387885 5.112038 8.326438 7.575003 4.633864 4.358083 8.855620 2.998704 2.536566 9.292154 2.426169 2.876869 6.356978 0.000000 5.248467 4.786958 10.289025 5.994877 6.464726 5.368434 7.435978 4.259702 8.209619 2.805862 9.357727 2.796129 2.187979 1.095768 3.441049 2.167028 3.921168 3.439308 6.956281 7.152598 5.710007 6.246032 4.804759 8.259121 7.037043 4.711239 8.760516 7.621626 2.201269 9.071553 10.063506 3.875015 9.884425 0.000000 4.770793 6.110412 6.767274 5.529508 5.080488 5.944856 5.259932 5.040993 5.396602 4.045291 6.140353 2.684934 2.178486 3.436761 1.097295 3.913938 2.175923 3.439716 6.502687 5.944352 4.174427 7.002324 5.403751 6.308963 4.695545 5.710387 6.192375 4.532913 4.731715 5.684629 7.088887 2.377382 6.172536 4.349593 0.000000 7.486210 7.228840 11.526234 8.207571 8.393529 7.640819 9.265666 6.668022 9.747355 5.166123 10.823663 4.722718 3.453866 2.172220 3.912579 1.095934 3.437686 2.179796 9.234818 9.040902 7.468241 8.506520 6.908534 10.211562 8.852572 7.126057 10.298216 8.954703 4.685063 10.499723 11.675171 5.629768 10.943886 2.489019 5.009870 0.000000 7.173251 8.176637 8.543801 7.886830 7.392981 8.067096 7.644519 7.204708 7.545444 5.942716 8.216629 4.670369 3.458847 3.921242 2.176017 3.439681 1.095766 2.179444 8.911262 8.130178 6.383594 9.086623 7.347435 8.724157 7.149141 7.835311 8.237006 6.542953 6.293866 7.777680 9.248979 4.739958 7.768471 5.016934 2.503053 4.346172 0.000000 8.262842 8.630272 10.805776 8.988632 8.784971 8.762292 9.367522 7.847656 9.491898 6.371105 10.367024 5.427783 3.951984 3.444219 3.441331 2.183951 2.182210 1.095576 10.056649 9.461221 7.752139 9.717441 7.962744 10.420899 8.914918 8.404449 10.096237 8.533447 6.283883 9.984112 11.350759 5.967414 10.069611 4.341121 4.346612 2.512820 2.515321 0.000000 0.4217234 0.1972180 0.1411480 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9497 LenP2D= 30069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.833578265108 -807.932728468941 -0.099150203832 -808.134125510205 -0.201397041264 -808.142742099794 -0.008616589589 -808.147566973194 -0.004824873400 -808.148053749149 -0.000486775954 -808.148098846221 -0.000045097072 -808.148102333952 -0.000003487731 -808.148068437823 0.000033896128 -808.148068859672 -0.000000421848 -808.148068765904 0.000000093768 -808.148069004205 -0.000000238301 -808.148069009664 -0.000000005459 -808.148069010231 -0.000000000567 -808.148069010359 -0.000000000128 -808.148069010352 0.000000000007 -808.148069010 16 8.049533226005e+02 -4.466843178152e+03 1.562653542604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30886952e-01 -4.86881932e-02 4.89649085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 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 0.001137445 -0.005173148 -0.029574247 0.015605728 0.023518453 0.003335966 -0.015554038 -0.023497351 0.004589837 -0.009702261 -0.001646709 0.006879395 -0.002641208 -0.000443523 0.000873362 -0.005082616 0.008895812 0.006398065 0.004081321 0.000739265 0.000675909 0.004968674 0.003803867 -0.003729336 -0.005220670 0.002887042 -0.004621971 0.000557542 0.018991119 0.001262988 -0.003844384 0.001854901 0.001866097 0.005511509 -0.020902693 -0.005859373 -0.008164716 0.006901103 -0.005355681 0.004325467 0.005234337 0.003763862 -0.001943860 -0.003244747 -0.003277281 0.008622101 0.004651171 0.004221757 -0.003636321 -0.010207473 -0.000095598 0.006071970 -0.008411603 0.003903037 -0.001571056 -0.002382172 0.007692122 -0.002918253 0.000688410 0.000343952 -0.001706801 0.002747948 -0.001029365 -0.005526454 -0.002615089 0.003037180 -0.006499200 -0.005391443 0.003118476 -0.001649171 -0.000114823 0.000675975 -0.000536430 0.000055934 0.001692783 0.003154999 -0.002560900 0.001439488 -0.001570163 -0.000438109 -0.002166589 0.003692360 -0.000885331 -0.001160148 0.004471117 -0.000873913 0.003002253 0.002958996 0.007058711 -0.005046351 0.004159802 0.005947904 -0.000915580 -0.004220567 0.002481834 0.000343349 0.010833064 -0.003829823 0.004488849 0.000989121 0.004322714 -0.001245023 -0.005366328 -0.000633621 -0.002587583 0.004313595 0.000943907 0.001429170 -0.001288802 -0.004799816 0.000093502 0.003188488 -0.003672144 0.001536754 0.029574247 0.006725283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.164519624066 -808.164547105548 -0.000027481482 -808.164547067766 0.000000037782 -808.164547250798 -0.000000183032 -808.164547265504 -0.000000014706 -808.164547269034 -0.000000003530 -808.164547269273 -0.000000000239 -808.164547269279 -0.000000000006 -808.164547269307 -0.000000000028 -808.164547269 9 8.040888777815e+02 -4.363233252985e+03 1.511430691200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775736 -18.770296 -18.754794 -10.000643 -9.960414 -9.952256 -9.940454 -9.922667 -9.912199 -9.912155 -9.911949 -9.911679 -9.910937 -9.910530 -9.907558 -9.906209 -9.899588 -9.898244 -0.984503 -0.919964 -0.897728 -0.784185 -0.745479 -0.725888 -0.703728 -0.680217 -0.670834 -0.644906 -0.597080 -0.580853 -0.555716 -0.542550 -0.541564 -0.527471 -0.500120 -0.467734 -0.465295 -0.448220 -0.439790 -0.433007 -0.421561 -0.409836 -0.405609 -0.392804 -0.385666 -0.378315 -0.376781 -0.370069 -0.359087 -0.353478 -0.344885 -0.337189 -0.333536 -0.319405 -0.311834 -0.305364 -0.301424 -0.297040 -0.289734 -0.278129 -0.271090 -0.266324 -0.231930 -0.223141 -0.215610 -0.212562 -0.204649 -0.074233 -0.042405 0.005464 0.038698 0.045992 0.052962 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85931 0.94671 0.92294 0.99346 1.23203 1.17388 0.22149 0.42251 0.39542 1.13248 0.85925 0.95545 0.90708 1.16475 1.12355 1.09937 0.36659 0.35494 0.28338 1.13238 0.85947 0.94879 0.90543 1.12200 1.02167 1.28649 0.38413 0.28475 0.49216 1.17450 0.81400 0.74827 0.54551 0.82821 0.91400 0.78941 0.09590 0.06786 0.06519 1.17429 0.81417 0.72614 0.62762 0.91444 0.86475 0.88616 0.16388 0.07875 0.15642 1.17441 0.81410 0.74593 0.62904 0.82368 0.88585 0.88261 0.12520 0.16338 0.11946 1.17428 0.81426 0.72243 0.62146 0.90982 0.86432 0.88583 0.15451 0.07140 0.13940 1.17461 0.81386 0.76331 0.57914 0.81169 0.79992 0.85869 0.00784 0.12202 0.13377 1.17430 0.81422 0.72607 0.61059 0.90583 0.86897 0.88470 0.15293 0.12072 0.13844 1.17440 0.81404 0.75285 0.51292 0.87982 0.93444 0.78554 0.11216 0.04190 0.21649 1.17443 0.81423 0.74274 0.60872 0.93297 0.74742 0.89335 0.21023 0.08442 0.12193 1.17442 0.81395 0.75716 0.52866 0.89401 0.93640 0.77262 0.14349 0.05542 0.22934 1.17439 0.81395 0.75944 0.41120 0.88513 0.91704 0.79301 -0.15086 -0.21830 0.12691 1.17438 0.81403 0.75167 0.55959 0.88541 0.93998 0.78644 0.08476 0.18355 0.20877 1.17440 0.81404 0.75341 0.55220 0.90368 0.91538 0.78744 0.19076 0.06858 0.24034 1.17442 0.81412 0.75547 0.52540 0.90328 0.91562 0.78466 0.14881 -0.01815 0.22861 1.17441 0.81414 0.75492 0.52815 0.88466 0.93944 0.78123 0.00975 0.15241 0.19541 1.17443 0.81417 0.75647 0.52869 0.89819 0.91865 0.78269 0.11793 0.03705 0.21306 0.51710 0.26292 0.51098 0.28413 0.51174 0.27835 0.51456 0.24987 0.51294 0.27857 0.51271 0.29793 0.51123 0.26313 0.51532 0.24953 0.51170 0.27363 0.51294 0.30059 0.51385 0.25476 0.51494 0.29889 0.51683 0.26638 0.51079 0.23553 0.49146 0.17937 0.51751 0.25580 0.51618 0.25537 0.51596 0.25759 0.51612 0.25708 0.51567 0.25400 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 O O O 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 -0.300179 -0.246842 -0.437271 -0.042845 -0.406627 -0.363658 -0.357708 -0.064857 -0.396764 -0.224541 -0.330438 -0.305476 0.488079 -0.388582 -0.400240 -0.232235 -0.234520 -0.241333 0.219973 0.204893 0.209911 0.235574 0.208489 0.189360 0.225640 0.235150 0.214668 0.186469 0.231388 0.186168 0.216782 0.253678 0.329165 0.226697 0.228449 0.226456 0.226802 0.230328 0.00000 5.82618699e-01 -1.16790907e-01 6.16390270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4809 -0.2969 1.5667 2.1762 -115.0420 -111.0349 -110.6340 -14.3397 -1.4840 -0.4529 -2.8050 1.2021 1.6030 -14.3397 -1.4840 -0.4529 237.3412 -60.6139 -16.9282 84.6359 103.1751 45.1988 20.8846 6.0734 4.7001 2.8826 -7062.9982 -2964.8781 -559.3082 -808.7707 -427.8328 -254.6033 -124.2935 -526.7409 -34.1760 -1814.0443 -1173.4235 -573.0740 -125.0215 -249.0961 -29.7887 0 -808.1645473 4.255E-9 1.622E-5 -2.0854821,0.893704,1.1917781,-10.6612248,-1.1033196,-0.3367324 C01[X(C15H20O3)] 0.5826187 -0.1167909 0.6163903 @ 0.000037330 0.000024982 -0.000007115 0.000009461 -0.000004512 -0.000023760 0.000007886 0.000040006 -0.000032298 0.000003388 -0.000011507 0.000018166 0.000005035 0.000021101 -0.000013861 0.000011161 0.000016187 0.000008299 -0.000004411 -0.000019331 0.000010584 -0.000074162 0.000007560 0.000023799 0.000011320 0.000028432 0.000001640 0.000003044 -0.000045615 0.000009356 -0.000035479 -0.000058760 0.000018378 -0.000034667 0.000037019 -0.000013156 0.000033311 -0.000027740 0.000004060 -0.000014508 0.000009255 -0.000002785 -0.000012402 0.000015164 -0.000001637 0.000006855 -0.000009949 0.000002195 0.000002404 -0.000011433 -0.000004851 -0.000000514 0.000001558 0.000000407 0.000000517 0.000007324 0.000003242 -0.000004780 -0.000006993 0.000007290 0.000005808 0.000001646 -0.000001562 -0.000001515 -0.000010790 0.000006012 0.000002224 -0.000013905 0.000002870 0.000000333 0.000009057 -0.000002624 0.000002125 0.000004374 -0.000000987 0.000024406 -0.000005730 -0.000000868 -0.000003794 0.000002376 -0.000001304 0.000001299 -0.000001234 -0.000002603 0.000001861 0.000009337 0.000003781 0.000001675 0.000011937 -0.000010839 0.000000865 0.000015950 -0.000005497 0.000004876 -0.000012171 0.000000672 0.000006107 -0.000000304 0.000008527 0.000005964 -0.000002285 0.000004302 -0.000001987 -0.000004164 -0.000001740 0.000000668 -0.000002416 -0.000000342 -0.000001229 -0.000004504 -0.000002490 -0.000000475 -0.000009924 -0.000003260 228.1586999999999 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000237465 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8756.inp" -scrdir="/scratch/" chk=000237465-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 000237465 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 16 16 16 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 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 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 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 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| 0.000262 0.000075 0.091790 0.028060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.611220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.5491136681 220 512 220 67 67 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 38 38 38 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365137 0.000000 6.748234 8.692328 0.000000 1.501512 2.377173 6.410131 0.000000 2.482200 3.728391 5.080372 1.532666 0.000000 2.391986 1.478587 7.675912 1.545227 2.596012 0.000000 3.029812 4.879931 3.879779 2.566151 1.544594 3.968040 0.000000 1.473504 1.482649 8.133371 2.407701 3.600005 2.334347 4.438300 0.000000 4.431952 6.217530 2.509029 3.943415 2.571989 5.167588 1.545419 5.778556 0.000000 2.485171 2.468137 8.429614 3.405970 4.175911 3.120853 5.069895 1.513582 6.161526 0.000000 5.406787 7.422772 1.473060 5.130641 3.944492 6.498532 2.564536 6.833800 1.539448 7.269253 0.000000 2.861746 3.594556 7.680848 3.786534 4.070696 3.822477 4.772623 2.543395 5.600443 1.361346 6.649974 0.000000 4.328687 4.865279 8.335418 5.159630 5.231797 5.060188 5.906536 3.942420 6.471940 2.542078 7.489505 1.476731 0.000000 5.325217 5.303620 9.707038 6.104231 6.339663 5.687899 7.179376 4.596798 7.789609 3.083552 8.872778 2.553808 1.425011 0.000000 5.075467 6.025945 7.782047 5.859785 5.593573 6.007422 6.009439 5.029491 6.265156 3.786309 7.127813 2.494820 1.423741 2.442476 0.000000 6.669947 6.687530 10.465523 7.419250 7.510812 7.005170 8.297501 6.001781 8.736095 4.489179 9.772001 3.836714 2.464206 1.408745 2.816648 0.000000 6.476305 7.277951 8.711452 7.223340 6.896250 7.271116 7.311902 6.343603 7.411619 5.002819 8.222314 3.802882 2.469991 2.825485 1.411264 2.444374 0.000000 7.170063 7.567917 10.024617 7.914796 7.760756 7.711301 8.363630 6.759895 8.577859 5.291972 9.490712 4.332265 2.856411 2.452198 2.446747 1.416695 1.413544 0.000000 2.107775 2.837939 6.588660 1.108494 2.184889 2.197203 2.788236 3.020693 4.244066 4.273344 5.246039 4.769025 6.187054 7.122447 6.885325 8.462125 8.267227 8.976487 0.000000 3.433876 4.194303 5.216712 2.157595 1.110218 2.828671 2.182624 4.402826 2.821646 5.002524 4.245566 4.974408 6.055965 7.071893 6.418210 8.204608 7.651769 8.469118 2.548665 0.000000 2.708655 3.864960 5.217929 2.160075 1.108083 2.810876 2.187723 3.597473 2.801572 3.751160 4.242021 3.387194 4.359891 5.476761 4.639343 6.565745 5.889116 6.750272 3.089187 1.783374 0.000000 3.322924 2.082024 8.167965 2.230017 3.182955 1.100263 4.533209 3.264349 5.690514 4.138595 7.020306 4.907427 6.104368 6.643267 7.059803 7.936736 8.292491 8.686484 2.446011 3.060043 3.579302 0.000000 2.899892 2.140103 7.626879 2.202233 2.691941 1.108984 4.189737 2.764543 5.147164 2.995010 6.583562 3.459461 4.477608 5.046690 5.381133 6.277203 6.553312 6.946785 3.094732 2.868727 2.485264 1.814709 0.000000 3.421781 5.140367 4.152739 2.809245 2.179233 4.262490 1.109897 4.840575 2.180607 5.726644 2.789642 5.621927 6.854915 8.091882 7.044682 9.268194 8.372520 9.400591 2.574656 2.519187 3.099732 4.627082 4.710374 0.000000 2.639427 4.835961 4.195208 2.771986 2.170193 4.223290 1.107548 4.077051 2.191167 4.645616 2.813747 4.268256 5.414569 6.740161 5.485502 7.859390 6.817167 7.901038 3.060769 3.089316 2.545074 4.959214 4.474577 1.775470 0.000000 2.110549 2.072312 8.805550 3.191970 4.487397 3.217916 5.122193 1.105915 6.537381 2.186247 7.443376 3.258053 4.581554 5.133903 5.683769 6.521694 6.966937 7.331395 3.513323 5.306220 4.601123 3.983694 3.797978 5.381990 4.634653 0.000000 5.047639 6.533933 2.721003 4.251494 2.813616 5.312544 2.190989 6.330862 1.107922 6.759223 2.164136 6.286981 7.144663 8.388636 6.990583 9.325537 8.093572 9.201866 4.477730 2.608873 3.126400 5.652310 5.256162 2.545926 3.109252 7.149118 0.000000 4.551552 6.300362 2.770621 4.228114 2.807724 5.285857 2.181874 5.768142 1.111475 5.872042 2.177080 5.111647 5.776632 7.095064 5.413568 7.928371 6.469867 7.663683 4.774117 3.167615 2.579791 5.933290 5.052173 3.097484 2.541062 6.603639 1.780743 0.000000 3.454556 2.735978 9.494660 4.253672 5.117829 3.635478 6.116748 2.197562 7.205370 1.098333 8.351591 2.155437 2.846506 2.845718 4.243096 4.215322 5.265401 5.259924 5.066710 5.843967 4.677782 4.515227 3.454380 6.741667 5.733443 2.597778 7.749273 6.891885 0.000000 5.216819 7.417120 2.138065 5.255683 4.247245 6.680597 2.802033 6.626804 2.188057 7.004664 1.112211 6.322247 7.133133 8.548081 6.714834 9.429451 7.808075 9.110288 5.410457 4.792776 4.459069 7.324758 6.793935 3.116059 2.594098 7.136284 3.092684 2.545780 8.100996 0.000000 5.691205 7.644285 2.044628 5.301756 4.266089 6.721085 2.837983 7.155339 2.186451 7.789628 1.103396 7.326698 8.294538 9.662061 8.049996 10.639873 9.202927 10.442097 5.184990 4.447083 4.803300 7.115935 6.958003 2.610599 3.193979 7.684109 2.509084 3.098141 8.866822 1.794354 0.000000 2.436144 3.860522 6.637454 3.366547 3.398146 3.826843 3.843122 2.721548 4.622014 2.098725 5.588832 1.099370 2.195991 3.503035 2.657939 4.659993 4.067767 4.892919 4.313637 4.398261 2.757598 4.920032 3.569907 4.737415 3.259227 3.456152 5.396369 4.156038 3.098476 5.226960 6.281507 0.000000 6.821025 8.752359 0.990723 6.571799 5.187464 7.752590 4.133013 8.132248 2.693485 8.248888 2.021482 7.373714 7.869566 9.225202 7.189099 9.880189 8.013782 9.343069 6.906227 5.387885 5.112038 8.326438 7.575003 4.633863 4.358083 8.855620 2.998703 2.536566 9.292154 2.426169 2.876869 6.356977 0.000000 5.248467 4.786959 10.289025 5.994878 6.464727 5.368434 7.435979 4.259703 8.209619 2.805863 9.357728 2.796129 2.187980 1.095768 3.441050 2.167028 3.921168 3.439307 6.956281 7.152598 5.710007 6.246032 4.804759 8.259122 7.037043 4.711239 8.760517 7.621626 2.201269 9.071553 10.063507 3.875016 9.884425 0.000000 4.770793 6.110413 6.767274 5.529509 5.080488 5.944855 5.259933 5.040994 5.396602 4.045291 6.140354 2.684934 2.178486 3.436761 1.097294 3.913938 2.175922 3.439715 6.502687 5.944352 4.174427 7.002325 5.403751 6.308963 4.695545 5.710387 6.192375 4.532913 4.731715 5.684629 7.088888 2.377382 6.172536 4.349593 0.000000 7.486210 7.228840 11.526234 8.207572 8.393529 7.640819 9.265666 6.668022 9.747355 5.166124 10.823663 4.722717 3.453866 2.172220 3.912579 1.095933 3.437686 2.179795 9.234818 9.040902 7.468241 8.506520 6.908534 10.211562 8.852572 7.126057 10.298216 8.954702 4.685063 10.499723 11.675172 5.629768 10.943886 2.489019 5.009869 0.000000 7.173251 8.176638 8.543800 7.886830 7.392981 8.067095 7.644519 7.204708 7.545443 5.942716 8.216629 4.670369 3.458847 3.921243 2.176017 3.439682 1.095767 2.179445 8.911261 8.130178 6.383594 9.086624 7.347435 8.724156 7.149141 7.835311 8.237005 6.542952 6.293866 7.777679 9.248979 4.739958 7.768470 5.016934 2.503052 4.346172 0.000000 8.262842 8.630272 10.805776 8.988632 8.784971 8.762292 9.367522 7.847656 9.491898 6.371105 10.367024 5.427783 3.951984 3.444219 3.441331 2.183950 2.182210 1.095577 10.056649 9.461221 7.752138 9.717441 7.962744 10.420898 8.914918 8.404449 10.096236 8.533447 6.283882 9.984112 11.350759 5.967414 10.069611 4.341121 4.346611 2.512820 2.515321 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,17,7,9,14,15,5,12,10,11,6,13,4,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,13.3/rA:38OOOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s1s2;s7;s8;s3s9;s10;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4217234 0.1972180 0.1411480 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= 11026 NPrTT= 55716 LenC2= 9497 LenP2D= 30069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.870713109606 -807.959766454614 -0.089053345007 -808.145667404604 -0.185900949990 -808.157474662690 -0.011807258086 -808.163557653228 -0.006082990537 -808.164509798333 -0.000952145106 -808.164567874604 -0.000058076271 -808.164571308089 -0.000003433485 -808.164613991432 -0.000042683343 -808.164614074314 -0.000000082882 -808.164614146368 -0.000000072054 -808.164614258581 -0.000000112213 -808.164614262718 -0.000000004137 -808.164614263099 -0.000000000381 -808.164614263154 -0.000000000055 -808.164614263180 -0.000000000026 -808.164614263 16 8.040885189172e+02 -4.363232300047e+03 1.511430053198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908203. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.96D+02 1.06D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.09D+02 1.85D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.10D-01 5.42D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.83D-05 7.24D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.45D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.34D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.604 -25.220 207.990 11.120 -3.821 110.383 326.403 -46.279 400.154 30.175 -12.163 184.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.100S 2018-01-10T01:45:42.000+01:00 -18.77575 -18.77031 -18.75479 -10.00066 -9.96042 -9.95226 -9.94046 -9.92268 -9.91221 -9.91216 -9.91196 -9.91169 -9.91094 -9.91054 -9.90756 -9.90622 -9.89960 -9.89825 -0.98451 -0.91996 -0.89773 -0.78419 -0.74548 -0.72589 -0.70373 -0.68022 -0.67084 -0.64491 -0.59708 -0.58086 -0.55572 -0.54255 -0.54157 -0.52748 -0.50012 -0.46774 -0.46530 -0.44822 -0.43980 -0.43301 -0.42157 -0.40984 -0.40562 -0.39281 -0.38567 -0.37832 -0.37678 -0.37007 -0.35909 -0.35348 -0.34489 -0.33720 -0.33354 -0.31941 -0.31184 -0.30537 -0.30143 -0.29704 -0.28974 -0.27813 -0.27110 -0.26632 -0.23193 -0.22314 -0.21562 -0.21257 -0.20465 -0.07424 -0.04242 0.00547 0.03870 0.04600 0.05295 0.07371 0.08369 0.09089 0.09971 0.10439 0.10717 0.10955 0.11955 0.12420 0.12846 0.13170 0.13426 0.13796 0.14347 0.14767 0.15421 0.15651 0.16222 0.16554 0.17044 0.19011 0.19331 0.19458 0.20110 0.20830 0.21390 0.21763 0.22796 0.23130 0.23461 0.23872 0.24810 0.26016 0.26587 0.27124 0.28018 0.28634 0.29207 0.29562 0.30428 0.30709 0.31374 0.32302 0.32805 0.33181 0.34198 0.34700 0.35013 0.35148 0.35798 0.36635 0.36888 0.37552 0.38608 0.39124 0.39778 0.40370 0.41262 0.41461 0.41630 0.42837 0.43111 0.44601 0.45299 0.45531 0.46790 0.47665 0.47952 0.49339 0.50003 0.51873 0.53495 0.55548 0.56722 0.57250 0.59935 0.60876 0.61555 0.64198 0.66314 0.67706 0.69592 0.73584 0.74330 0.76301 0.78223 0.79941 0.83326 0.84237 0.85521 0.88410 0.89095 0.89732 0.91222 0.93293 0.94147 0.96192 0.96833 0.97539 0.98218 0.99444 1.00083 1.01270 1.01875 1.03128 1.04043 1.05172 1.07357 1.09700 1.11153 1.12838 1.13792 1.14855 1.14872 1.17257 1.18773 1.21098 1.22706 1.26746 1.29113 1.31225 1.34334 1.36092 1.42966 1.47399 1.47829 1.64323 1.69645 1.81547 22.28333 22.44543 22.47779 22.51973 22.53985 22.54931 22.57831 22.59006 22.60733 22.64194 22.65743 22.67483 22.68483 22.74673 22.77400 41.48664 41.51034 41.55850 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 O O O 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 -0.300001 -0.246759 -0.437276 -0.043099 -0.406583 -0.363426 -0.357748 -0.065284 -0.396767 -0.224664 -0.330389 -0.305100 0.487958 -0.388485 -0.400215 -0.232233 -0.234551 -0.241303 0.220000 0.204876 0.209891 0.235567 0.208448 0.189396 0.225620 0.235307 0.214652 0.186479 0.231342 0.186147 0.216775 0.253525 0.329165 0.226677 0.228457 0.226468 0.226821 0.230312 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 O O O C C C C C C C C C C C C C C C -0.300001 -0.246759 -0.108111 0.176901 0.008184 0.080590 0.057269 0.170022 0.004364 0.006677 0.072533 -0.051575 0.487958 -0.161808 -0.171758 -0.005765 -0.007730 -0.010991 0.00000 6.66894553e-01 -1.49919948e-01 5.16194798e-01 2.05604462e+02 -2.52195885e+01 2.07990163e+02 1.11202907e+01 -3.82131420e+00 1.10383075e+02 -5.4200 -0.0003 0.0005 0.0008 1.3753 6.7309 12.4900 25.1304 32.3446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4811 25.0036 32.1357 46.9956 56.9605 86.1893 101.0163 106.9199 120.9825 138.1954 185.6101 213.9078 225.8934 258.0253 278.4670 311.4677 330.6768 369.5643 403.4338 460.1670 461.1026 471.1318 487.0182 533.1289 615.8934 620.0543 633.0979 695.2593 720.9747 730.0506 757.7514 773.0679 807.1782 822.4124 844.1370 851.4112 869.3873 896.0719 916.8106 923.9840 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