Gaussian 09 GINC-KIMIK2132 CBGUSER 000115303 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.1589999999998 0 1 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26651.inp" -scrdir="/scratch/" chk=000115303.chk nprocshared=8 mem=28GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 18 18 19 19 21 22 22 16 17 38 17 20 39 21 40 23 41 20 10 16 31 14 35 36 11 17 24 15 25 26 13 14 27 28 16 29 30 20 32 18 19 21 33 22 34 23 23 37 1.2279 1.3546 0.981 1.2266 1.3586 0.981 1.3621 0.9726 1.3623 0.9727 1.2247 1.4446 1.3873 1.0162 1.4649 1.0197 1.0198 1.5342 1.5216 1.0968 1.5098 1.0983 1.0992 1.5301 1.5327 1.0982 1.0988 1.5194 1.0964 1.0958 1.5181 1.0953 1.3857 1.3858 1.3949 1.0869 1.3949 1.0862 1.3949 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 21 23 10 10 16 14 14 35 8 8 8 11 11 17 10 10 10 15 15 25 13 13 13 14 14 27 12 12 12 16 16 29 9 9 9 12 12 20 11 11 18 1 1 8 2 2 3 15 15 21 15 15 22 4 4 7 5 5 18 19 19 23 6 6 21 2 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 39 40 41 16 31 31 35 36 36 11 17 24 17 24 24 15 25 26 25 26 26 14 27 28 27 28 28 16 29 30 29 30 30 12 20 32 20 32 32 18 19 19 8 13 13 3 10 10 21 33 33 22 34 34 7 14 14 18 23 23 23 37 37 21 22 22 111.9543 111.8723 109.0331 108.9987 122.8274 117.925 119.1992 109.3976 109.8934 105.748 111.1292 111.1515 108.4585 109.9683 109.8298 106.166 112.9709 110.1417 110.0403 109.3092 109.1633 104.8968 112.8479 109.1563 108.5824 109.3946 110.1929 106.4595 112.415 109.991 110.5798 108.2497 107.234 108.2314 109.5159 106.6537 108.5102 111.3062 111.4633 109.2373 119.3506 119.3254 121.3241 125.1812 123.2608 111.5567 122.2036 114.8272 122.9684 119.3465 120.5447 120.1086 119.3311 121.1709 119.4978 122.6565 112.2607 125.071 119.46 120.5444 119.9956 120.0064 119.2272 120.7664 120.5593 119.4443 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 40 40 41 41 16 16 16 31 31 31 10 10 31 31 35 35 35 36 36 36 8 8 8 17 17 17 24 24 24 8 8 11 11 24 24 10 10 25 25 26 26 14 14 14 27 27 27 28 28 28 13 13 13 27 27 27 28 28 28 12 12 29 29 30 30 9 9 12 12 32 32 11 11 19 19 11 11 18 18 15 15 33 33 15 15 34 34 5 5 18 18 19 19 37 37 2 2 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 17 17 20 20 21 21 23 23 10 10 10 10 10 10 16 16 16 16 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 10 7 14 18 23 21 22 11 17 24 11 17 24 1 13 1 13 12 20 32 12 20 32 15 25 26 15 25 26 15 25 26 2 3 2 3 2 3 18 19 18 19 18 19 16 29 30 16 29 30 16 29 30 9 20 32 9 20 32 9 20 32 1 8 1 8 1 8 4 7 4 7 4 7 21 33 21 33 22 34 22 34 5 23 5 23 23 37 23 37 6 22 6 22 6 21 6 21 -0.1004 -179.7761 0.3116 179.1217 -0.1864 179.7996 179.9909 0.0081 121.2703 -115.9043 0.4466 -61.2837 61.5417 177.8927 -0.0083 -179.5991 -177.4231 2.986 60.4791 -178.9637 -61.3947 -55.2054 65.3518 -177.0792 -58.1675 179.2844 64.1173 178.328 55.7799 -59.3872 61.8453 -60.7028 -175.8699 -4.8763 175.4507 118.6151 -61.0579 -122.6268 57.7002 89.9942 -90.0075 -146.9942 33.0041 -32.7803 147.218 177.0106 56.3116 -63.1738 55.1513 -65.5477 174.9669 -60.5215 178.7795 59.2941 179.9793 62.2955 -59.9363 -58.2958 -175.9796 61.7886 58.4179 -59.2659 178.5023 0.399 179.9991 122.0949 -58.305 -121.3411 58.259 148.0416 -33.1825 -92.5559 86.2199 30.9537 -150.2704 179.9823 0.1769 -0.016 -179.8214 -179.9963 0.1616 0.002 -179.8401 -179.9914 0.0225 -0.1851 179.8288 0.0055 -179.9563 179.8503 -0.1116 0.016 179.9988 -179.998 -0.0153 179.9841 0.0012 -0.0547 179.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12911 LenP2D= 40151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00101 0.00155 0.00230 0.00408 0.00521 0.00544 0.00679 0.01084 0.01421 0.01747 0.01935 0.02083 0.02149 0.02161 0.02166 0.02170 0.02186 0.02190 0.02221 0.02244 0.02254 0.02298 0.02332 0.02350 0.03323 0.03431 0.03687 0.03866 0.04068 0.04340 0.04649 0.04777 0.04844 0.05336 0.05413 0.05449 0.05817 0.06635 0.06748 0.08858 0.09080 0.09453 0.12515 0.12774 0.13056 0.15377 0.15658 0.15920 0.15973 0.16001 0.16005 0.16021 0.16046 0.16088 0.16443 0.17230 0.17991 0.18940 0.19639 0.21623 0.21938 0.22381 0.22905 0.23465 0.23833 0.24343 0.24531 0.24626 0.25005 0.25032 0.25131 0.25279 0.25587 0.25981 0.26783 0.29316 0.29948 0.30027 0.31011 0.31088 0.32063 0.33731 0.33831 0.33846 0.33941 0.34013 0.34136 0.34181 0.34276 0.34555 0.35160 0.35203 0.35972 0.36530 0.39678 0.42445 0.43203 0.43632 0.44388 0.44695 0.44980 0.46624 0.47974 0.48276 0.48517 0.49811 0.51208 0.51382 0.52508 0.52836 0.52859 0.53360 0.53499 0.88240 0.92407 0.93289 RFO step: Lambda=-3.63779963D-08. 1 2 3 0.00163514 0.00000118 0.00000000 0.00000073 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.40268 2.65243 1.88119 2.35761 2.64622 1.88303 2.65124 1.87046 2.65054 1.87047 2.36335 2.76217 2.62098 1.92962 2.77343 1.93153 1.93583 2.95526 2.89164 2.08922 2.88036 2.09452 2.09420 2.92083 2.96419 2.09098 2.09199 2.89287 2.09605 2.08826 2.88197 2.09174 2.68158 2.67277 2.66702 2.07808 2.67002 2.06793 2.68785 2.66685 2.07491 1.90732 1.90404 1.92455 1.92139 2.12859 2.06301 2.08442 2.00108 1.98873 1.99426 1.98657 1.97006 1.85284 1.87597 1.90795 1.86637 2.00749 1.85928 1.89837 1.92278 1.91176 1.85781 2.00352 1.87744 1.93207 1.86884 1.90568 1.87050 1.94228 1.90148 1.94438 1.87531 1.93916 1.85754 1.98607 1.87224 1.92293 1.92321 1.87944 1.87740 2.07265 2.14410 2.06499 2.13018 2.13854 2.01438 2.13539 1.96090 2.18535 2.12477 2.08470 2.07370 2.09916 2.11119 2.07250 2.13060 1.95762 2.19466 2.15234 2.04555 2.08530 2.11611 2.08458 2.08249 2.04855 2.15863 2.07599 -0.02480 -3.10958 0.00746 3.12402 0.01156 -3.13193 3.13830 -0.00898 2.08006 -2.05861 -0.01945 -1.19062 0.95390 2.99306 -0.06214 3.06649 -3.07312 0.05552 0.84206 2.97397 -1.27055 -1.50210 0.62981 2.66847 -0.99022 -3.12597 1.16099 3.09777 0.96202 -1.03421 1.07799 -1.05776 -3.05399 -0.34483 2.85551 1.86016 -1.22269 -2.37595 0.82438 2.58206 -0.61840 -1.59992 1.48282 0.43800 -2.76246 2.82845 0.76388 -1.28013 0.75065 -1.31391 2.92526 -1.28768 2.93094 0.88692 -3.02240 1.15726 -0.88567 -0.93981 -3.04333 1.19692 1.07982 -1.02370 -3.06663 -0.70808 2.44654 1.37217 -1.75640 -2.88562 0.26900 2.62504 -0.54268 -1.48752 1.62794 0.55668 -2.61104 3.07538 -0.06088 -0.01005 3.13688 -3.07602 0.09372 0.00696 -3.10648 -3.13959 0.00395 -0.00330 3.14024 0.00214 -3.13632 3.11620 -0.02226 0.00169 -3.13450 3.14145 0.00527 3.13904 -0.00832 -0.00568 3.13014 -0.00001 0.00005 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00008 0.00004 0.00004 0.00008 -0.00010 0.00001 -0.00001 -0.00003 -0.00001 0.00009 0.00002 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00010 0.00006 0.00003 -0.00018 -0.00021 -0.00022 -0.00015 0.00012 0.00002 0.00005 0.00003 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-0.00003 -0.00005 0.00002 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00011 0.00006 -0.00005 0.00004 0.00005 -0.00006 -0.00008 -0.00014 -0.00007 0.00001 -0.00027 -0.00020 -0.00013 -0.00011 -0.00030 0.00002 -0.00016 0.00094 0.00083 0.00093 0.00104 0.00094 0.00104 0.00020 0.00022 0.00021 0.00012 0.00014 0.00013 0.00007 0.00009 0.00008 0.00025 0.00012 0.00034 0.00022 0.00027 0.00014 -0.00064 -0.00045 -0.00069 -0.00051 -0.00061 -0.00042 -0.00063 -0.00054 -0.00055 -0.00065 -0.00056 -0.00056 -0.00071 -0.00061 -0.00062 -0.00024 -0.00020 -0.00026 -0.00026 -0.00022 -0.00028 -0.00015 -0.00011 -0.00017 -0.00102 -0.00083 -0.00107 -0.00089 -0.00110 -0.00092 -0.00052 -0.00063 -0.00051 -0.00062 -0.00051 -0.00063 0.00009 0.00004 -0.00009 -0.00014 -0.00010 -0.00005 0.00009 0.00014 0.00004 0.00003 0.00009 0.00008 -0.00003 -0.00001 -0.00009 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 0.00008 0.00002 0.00001 -0.00010 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00001 0.00006 0.00007 0.00007 0.00016 -0.00012 0.00000 -0.00002 -0.00004 -0.00001 0.00016 0.00004 0.00001 0.00000 -0.00007 -0.00004 -0.00001 0.00001 -0.00004 -0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00008 0.00004 0.00000 0.00000 -0.00012 0.00007 0.00002 -0.00022 -0.00018 -0.00027 -0.00009 0.00015 -0.00005 0.00006 -0.00008 0.00001 -0.00012 0.00001 -0.00006 0.00011 0.00002 0.00006 -0.00014 -0.00003 0.00000 0.00007 0.00001 0.00010 -0.00005 -0.00012 -0.00004 0.00005 0.00008 0.00007 0.00018 -0.00003 -0.00014 -0.00022 0.00007 0.00015 0.00008 -0.00006 -0.00002 -0.00003 -0.00004 0.00008 -0.00006 0.00008 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00010 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00016 -0.00002 -0.00011 0.00009 0.00010 -0.00024 -0.00028 0.00031 0.00043 0.00050 0.00004 0.00016 0.00023 0.00006 0.00017 0.00034 0.00044 0.00147 0.00128 0.00137 0.00232 0.00213 0.00221 0.00081 0.00075 0.00071 0.00064 0.00058 0.00054 0.00063 0.00057 0.00053 0.00088 0.00074 0.00091 0.00077 0.00085 0.00071 -0.00115 -0.00107 -0.00114 -0.00107 -0.00099 -0.00092 -0.00047 -0.00043 -0.00043 -0.00045 -0.00041 -0.00041 -0.00055 -0.00052 -0.00051 -0.00035 -0.00027 -0.00037 -0.00043 -0.00035 -0.00044 -0.00026 -0.00019 -0.00028 -0.00148 -0.00159 -0.00162 -0.00173 -0.00146 -0.00156 -0.00149 -0.00158 -0.00143 -0.00152 -0.00139 -0.00148 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00002 0.00003 0.00005 0.00005 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00003 -0.00001 2.40268 2.65251 1.88121 2.35762 2.64612 1.88304 2.65121 1.87046 2.65054 1.87047 2.36337 2.76214 2.62103 1.92961 2.77349 1.93161 1.93590 2.95542 2.89152 2.08922 2.88034 2.09449 2.09419 2.92098 2.96423 2.09099 2.09199 2.89279 2.09601 2.08826 2.88198 2.09170 2.68152 2.67281 2.66704 2.07808 2.66998 2.06792 2.68783 2.66689 2.07492 1.90724 1.90408 1.92456 1.92138 2.12847 2.06309 2.08444 2.00086 1.98855 1.99399 1.98648 1.97021 1.85278 1.87603 1.90787 1.86639 2.00737 1.85928 1.89831 1.92289 1.91178 1.85787 2.00338 1.87741 1.93207 1.86891 1.90569 1.87060 1.94223 1.90137 1.94434 1.87536 1.93924 1.85762 1.98624 1.87221 1.92279 1.92299 1.87950 1.87755 2.07273 2.14405 2.06497 2.13015 2.13850 2.01446 2.13532 1.96098 2.18535 2.12480 2.08470 2.07367 2.09916 2.11120 2.07249 2.13064 1.95768 2.19456 2.15233 2.04558 2.08528 2.11611 2.08463 2.08244 2.04857 2.15862 2.07599 -0.02483 -3.10975 0.00743 3.12391 0.01165 -3.13184 3.13806 -0.00926 2.08037 -2.05818 -0.01895 -1.19058 0.95406 2.99329 -0.06208 3.06666 -3.07278 0.05596 0.84353 2.97526 -1.26918 -1.49978 0.63194 2.67069 -0.98941 -3.12522 1.16169 3.09841 0.96259 -1.03368 1.07862 -1.05719 -3.05347 -0.34395 2.85625 1.86107 -1.22192 -2.37510 0.82510 2.58091 -0.61947 -1.60106 1.48175 0.43700 -2.76338 2.82798 0.76346 -1.28056 0.75021 -1.31432 2.92485 -1.28824 2.93043 0.88641 -3.02275 1.15699 -0.88604 -0.94024 -3.04368 1.19648 1.07956 -1.02388 -3.06691 -0.70957 2.44495 1.37055 -1.75812 -2.88708 0.26743 2.62355 -0.54426 -1.48895 1.62642 0.55529 -2.61252 3.07540 -0.06087 -0.01010 3.13682 -3.07606 0.09370 0.00699 -3.10643 -3.13954 0.00399 -0.00324 3.14028 0.00213 -3.13632 3.11617 -0.02228 0.00163 -3.13452 3.14140 0.00526 3.13908 -0.00833 -0.00565 3.13013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006806 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 18 18 19 19 21 22 22 16 17 38 17 20 39 21 40 23 41 20 10 16 31 14 35 36 11 17 24 15 25 26 13 14 27 28 16 29 30 20 32 18 19 21 33 22 34 23 23 37 1.2714 1.4036 0.9955 1.2476 1.4003 0.9965 1.403 0.9898 1.4026 0.9898 1.2506 1.4617 1.387 1.0211 1.4676 1.0221 1.0244 1.5639 1.5302 1.1056 1.5242 1.1084 1.1082 1.5456 1.5686 1.1065 1.107 1.5308 1.1092 1.1051 1.5251 1.1069 1.419 1.4144 1.4113 1.0997 1.4129 1.0943 1.4224 1.4112 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 20 21 23 10 10 16 14 14 35 8 8 8 11 11 17 10 10 10 15 15 25 13 13 13 14 14 27 12 12 12 16 16 29 9 9 9 12 12 20 11 11 18 1 1 8 2 2 3 15 15 21 15 15 22 4 4 7 5 5 18 19 19 23 6 6 21 2 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 39 40 41 16 31 31 35 36 36 11 17 24 17 24 24 15 25 26 25 26 26 14 27 28 27 28 28 16 29 30 29 30 30 12 20 32 20 32 32 18 19 19 8 13 13 3 10 10 21 33 33 22 34 34 7 14 14 18 23 23 23 37 37 21 22 22 109.2815 109.0936 110.2689 110.0873 121.9595 118.202 119.4285 114.6537 113.946 114.2629 113.8221 112.8763 106.1597 107.485 109.3176 106.9354 115.021 106.5288 108.7688 110.167 109.5359 106.4445 114.7931 107.5694 110.6994 107.0768 109.1876 107.1715 111.2844 108.9471 111.4046 107.4472 111.1055 106.4294 113.7932 107.2716 110.1757 110.1919 107.6838 107.5669 118.7539 122.848 118.3151 122.0505 122.5294 115.4157 122.3486 112.3514 125.2115 121.7405 119.4445 118.8143 120.2729 120.9622 118.7457 122.0744 112.1637 125.7446 123.32 117.2012 119.4787 121.2442 119.4379 119.3177 117.3735 123.6804 118.9454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 38 38 39 39 40 40 41 41 16 16 16 31 31 31 10 10 31 31 35 35 35 36 36 36 8 8 8 17 17 17 24 24 24 8 8 11 11 24 24 10 10 25 25 26 26 14 14 14 27 27 27 28 28 28 13 13 13 27 27 27 28 28 28 12 12 29 29 30 30 9 9 12 12 32 32 11 11 19 19 11 11 18 18 15 15 33 33 15 15 34 34 5 5 18 18 19 19 37 2 2 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 17 17 20 20 21 21 23 23 10 10 10 10 10 10 16 16 16 16 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 10 7 14 18 23 21 22 11 17 24 11 17 24 1 13 1 13 12 20 32 12 20 32 15 25 26 15 25 26 15 25 26 2 3 2 3 2 3 18 19 18 19 18 19 16 29 30 16 29 30 16 29 30 9 20 32 9 20 32 9 20 32 1 8 1 8 1 8 4 7 4 7 4 7 21 33 21 33 22 34 22 34 5 23 5 23 23 37 23 37 6 22 6 22 6 21 6 -1.4209 -178.166 0.4273 178.9933 0.6625 -179.4465 179.8114 -0.5146 119.1784 -117.9497 -1.1145 -68.2172 54.6547 171.4899 -3.5604 175.6971 -176.0767 3.1808 48.2466 170.3961 -72.7972 -86.064 36.0855 152.8922 -56.7354 -179.1048 66.5196 177.4889 55.1195 -59.2561 61.7641 -60.6052 -174.9808 -19.757 163.6087 106.5795 -70.0548 -136.132 47.2337 147.9409 -35.4315 -91.6685 84.9591 25.0953 -158.2771 162.058 43.7674 -73.3462 43.0093 -75.2814 167.605 -73.7787 167.9306 50.8171 -173.171 66.3061 -50.7452 -53.8472 -174.37 68.5786 61.8694 -58.6535 -175.7048 -40.5702 140.1762 78.6196 -100.634 -165.3341 15.4123 150.4039 -31.0933 -85.2284 93.2744 31.8955 -149.6017 176.2063 -3.4883 -0.5756 179.7298 -176.2431 5.3699 0.3986 -177.9885 -179.8853 0.226 -0.1889 179.9225 0.1225 -179.6978 178.545 -1.2753 0.0966 -179.5934 179.9919 0.3019 179.8539 -0.4769 -0.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1589999999998 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255362 0.000000 4.824105 2.260680 0.000000 5.481178 6.873636 8.606631 0.000000 5.731111 7.374841 7.795257 5.480820 0.000000 6.196722 8.659587 8.469852 7.587341 2.779786 0.000000 5.618957 8.233215 9.639881 2.267445 5.376386 6.852615 0.000000 2.322743 2.616598 3.603376 5.133976 5.063578 6.291779 6.047162 0.000000 5.108560 7.950316 9.443202 3.543989 7.391675 8.480047 2.756353 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7.159360 3.203800 7.533109 6.814330 3.345444 3.692649 2.543995 4.952181 5.775760 0.000000 2.460342 4.579950 5.902455 3.152431 7.484270 7.234663 4.115030 2.467718 3.924752 3.848202 4.858549 1.545634 0.000000 4.349158 7.159990 8.483515 2.428592 8.770245 8.021542 2.473523 5.044747 1.467634 6.384793 7.258153 1.568582 2.623507 0.000000 3.968030 4.722954 4.527569 7.520778 3.773132 4.259485 7.636959 3.082763 7.734733 2.604851 1.524223 5.418967 4.884947 6.933249 0.000000 1.271442 3.776964 4.622981 4.664149 6.893853 6.652731 5.483224 1.386963 5.048079 2.491252 3.614885 2.539732 1.530838 3.942077 3.763190 0.000000 3.949013 1.403604 1.247594 7.390469 7.458233 8.096949 8.604377 2.493379 8.583759 1.530191 2.495019 6.069555 4.757820 7.368602 3.896827 3.565855 0.000000 5.228242 5.642654 5.612243 8.018080 2.476997 3.707942 7.883504 4.150709 8.341452 3.843312 2.533346 6.183456 5.759318 7.603783 1.419031 4.879427 4.990280 0.000000 3.334719 5.446119 5.113439 7.469758 4.234824 3.765504 7.399803 3.373514 7.041324 3.065165 2.581159 4.888221 4.678377 6.434010 1.414370 3.525611 4.518872 2.432703 0.000000 5.338168 7.355656 8.968600 1.400318 8.722499 8.329802 1.250630 5.421653 2.410163 6.855784 7.581622 2.537266 3.150916 1.525074 7.278319 4.621038 7.771959 7.731391 7.024096 0.000000 5.870867 6.964032 6.920404 8.455251 1.402975 2.413490 7.926884 5.181685 8.342961 5.031902 3.847895 6.477203 6.377772 7.827673 2.472373 5.643265 6.298541 1.411324 2.832736 7.955748 0.000000 4.254511 6.799074 6.515828 7.926827 3.702471 2.480785 7.434607 4.570172 7.028518 4.454380 3.869066 5.238789 5.407615 6.683152 2.451858 4.508619 5.924194 2.799883 1.412913 7.258388 2.440824 0.000000 5.461655 7.474447 7.314809 8.416401 2.411596 1.402605 7.708014 5.362913 7.708761 5.285889 4.379797 6.044465 6.224665 7.393534 2.857954 5.489509 6.700792 2.447570 2.460974 7.730972 1.422351 1.411239 0.000000 2.320001 3.236729 2.703081 7.096412 6.632893 6.607181 7.882322 2.063560 7.376732 1.105567 2.193584 4.926393 4.022345 6.401343 2.873927 2.506246 2.132918 4.266002 2.847489 7.101480 5.290335 4.216735 5.274344 0.000000 4.594272 3.765095 2.765630 8.599836 5.440512 6.210974 9.195054 3.443401 9.208685 2.158796 1.108374 6.724864 5.813239 8.231640 2.171778 4.462548 2.637442 3.067290 3.069983 8.634522 4.325672 4.319113 4.841032 2.483737 0.000000 4.715643 3.199443 3.394852 7.505581 4.980984 6.217509 8.137286 2.841649 8.641971 2.188378 1.108204 6.162026 5.132543 7.550081 2.163577 4.112076 2.707511 2.632162 3.448843 7.659835 4.035899 4.603010 4.854456 3.097909 1.775399 0.000000 2.495196 6.333765 7.124691 4.160108 7.844255 6.823449 4.263964 3.955249 2.724788 5.007595 5.908571 1.106498 2.155420 2.168902 5.522986 2.622535 6.151366 6.434879 4.755923 3.469408 6.691531 5.080150 6.075600 4.735406 6.744870 6.471305 0.000000 3.327737 6.386803 7.416581 3.639290 6.627121 5.873879 3.173987 3.851847 2.818820 5.045879 5.577599 1.107032 2.196385 2.197133 4.968320 2.914611 6.317650 5.538547 4.433849 2.762372 5.656845 4.563393 5.200961 5.082889 6.562690 5.932023 1.781330 0.000000 2.882510 4.622240 6.050085 3.042839 8.558743 8.309504 4.492994 3.036984 4.112802 4.333379 5.553679 2.175449 1.109184 2.746365 5.784521 2.142884 4.958256 6.738827 5.588025 3.344193 7.434204 6.396906 7.284286 4.456612 6.433175 5.813289 2.582183 3.094241 0.000000 3.342918 4.444954 6.063275 2.742626 7.188697 7.285808 3.797782 2.552008 4.366520 4.012710 4.825485 2.203823 1.105061 3.006901 4.888802 2.186990 4.841497 5.554940 4.955743 2.972524 6.213868 5.672493 6.272811 4.458467 5.860908 4.862270 3.082712 2.502257 1.773357 0.000000 3.230414 2.481784 4.031544 4.865466 6.470856 7.061332 5.934159 1.021113 6.407576 2.142397 2.921667 3.943591 2.593773 5.118851 3.539097 2.087593 2.788639 4.343425 4.082318 5.211497 5.415482 5.198135 5.790197 2.983075 3.891931 2.830775 4.446432 4.067791 3.113555 2.247800 0.000000 4.452095 7.058261 8.423122 2.484242 9.631250 8.929817 3.270860 5.222380 2.121269 6.541270 7.602922 2.177271 2.779568 1.106902 7.469217 4.091075 7.348540 8.266148 6.993234 2.137777 8.620945 7.396026 8.214605 6.520854 8.529225 7.905651 2.527432 3.090496 2.445239 3.282465 5.301866 0.000000 5.943261 5.530100 5.621121 8.318264 2.720038 4.579155 8.314990 4.488526 9.045360 4.140443 2.720195 6.841221 6.249811 8.204359 2.181081 5.434269 5.028769 1.099670 3.430970 8.177596 2.167289 3.899518 3.438593 4.767873 3.182132 2.379842 7.202240 6.233176 7.179368 5.888734 4.473677 8.833533 0.000000 2.515127 5.188443 4.731211 7.328562 5.327938 4.640919 7.448052 3.120946 6.755807 2.771718 2.826779 4.575330 4.332047 6.134195 2.188717 3.027196 4.186903 3.436425 1.094301 6.917134 3.926404 2.163557 3.438897 2.201355 3.223280 3.834144 4.251134 4.346655 5.106883 4.825354 4.014465 6.558691 4.352109 0.000000 4.964852 8.680322 9.611811 4.462458 9.347678 7.989083 3.770577 6.351611 1.022124 7.483923 8.291654 2.744450 4.183803 2.109543 7.721811 5.068151 8.618410 8.421737 6.871095 3.340505 8.387967 6.813983 7.614635 7.225197 9.162857 8.790879 2.499288 3.060458 4.363741 4.826239 6.681025 2.559423 9.212211 6.485855 0.000000 5.766156 8.979469 10.159768 3.862683 8.892856 7.768218 2.389609 6.623587 1.024397 7.882448 8.495067 3.013881 4.427239 2.103273 7.828648 5.541221 9.058521 8.271343 7.165385 2.500307 8.134171 6.992311 7.504244 7.837718 9.472121 8.818599 3.345905 2.917801 4.788968 4.691782 6.737330 2.969644 8.965202 7.026556 1.718909 0.000000 4.323479 7.488267 7.140974 8.148211 4.580452 2.734769 7.531489 5.151030 6.755759 5.105271 4.751958 5.233821 5.646275 6.607521 3.442052 4.812988 6.581816 3.897849 2.174133 7.351642 3.435686 1.097997 2.171326 4.675070 5.153024 5.570662 4.886410 4.599438 6.581831 6.072078 5.866967 7.314081 4.997486 2.478925 6.402136 6.737623 0.000000 5.353597 0.995484 2.402720 7.474205 8.831619 9.759923 9.071813 3.658191 9.371135 3.301473 4.146388 6.968518 5.468693 8.007229 5.571441 4.708006 1.970754 6.454062 6.333383 8.182340 7.811578 7.706720 8.372336 4.004253 4.342034 3.901544 7.227037 7.347900 5.391426 5.328791 3.447807 7.824713 6.252813 6.053457 9.551906 9.882074 8.399459 0.000000 6.379250 7.150135 9.118110 0.996458 9.360874 9.493704 2.393310 5.810642 4.324645 7.261678 7.975638 4.030700 3.928470 3.292178 7.936812 5.388751 7.890910 8.288190 8.009911 1.966392 8.705559 8.431843 8.780185 7.747232 9.043796 7.800036 5.046554 4.283772 3.905654 3.300759 5.276796 3.448271 8.489576 7.976923 5.251969 4.397314 8.727054 7.846068 0.000000 7.574599 7.813839 7.935272 9.391704 0.989804 3.692972 8.829792 6.452355 9.739617 6.309271 4.950427 7.937586 7.723447 9.164788 3.945315 7.137428 7.340491 2.533603 4.695187 9.010306 1.977421 4.415024 3.248485 6.797490 5.355769 4.719533 8.329810 7.078354 8.766269 7.320049 6.422845 9.987224 2.350423 5.778966 9.927265 9.423911 5.377793 8.564496 9.449352 0.000000 6.483375 9.227186 9.016697 9.269079 3.692606 0.989811 8.162220 6.914450 7.829716 6.951432 6.230326 6.715491 7.293568 7.884395 4.719218 6.723998 8.423172 4.419330 3.941140 8.335728 3.248271 2.537023 1.975009 6.749542 6.643842 6.790780 6.591243 5.809930 8.334343 7.475879 7.412379 8.782376 5.377052 4.640847 7.601605 7.506651 2.367179 10.150277 9.666698 4.672929 0.000000 0.2281560 0.1503707 0.1048002 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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12627 LenP2D= 39008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.92D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1178.34320272118 -1178.16699910908 0.176203612100 -1178.69217403469 -0.525174925608 -1178.57394781723 0.118226217457 -1178.86022374289 -0.286275925656 -1178.91787930226 -0.057655559374 -1178.91908358271 -0.001204280447 -1178.91946003335 -0.000376450642 -1178.91952815478 -0.000068121431 -1178.91953222036 -0.000004065578 -1178.91944453358 0.000087686774 -1178.91944432591 0.000000207678 -1178.91944504714 -0.000000721235 -1178.91944516326 -0.000000116116 -1178.91944520934 -0.000000046080 -1178.91944521169 -0.000000002356 -1178.91944521185 -0.000000000155 -1178.91944521188 -0.000000000033 -1178.91944521198 -0.000000000094 -1178.91944521 19 1.175175760193e+03 -6.686090567681e+03 2.369531295452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 3758096384 MDV= 3127328445 LenX= 3127328445 LenY= 3127257248 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83918220e-01 1.14288953e+00 1.29259366e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014689808 -0.000439385 -0.050648112 0.029960088 0.002108757 0.015668846 -0.037044380 0.014426639 -0.008906927 -0.007906801 0.021433933 0.023860701 0.015672261 -0.030390832 0.003878528 0.018274095 -0.026966500 0.009761475 0.006117729 -0.036411424 -0.010363515 0.002107656 -0.003958846 -0.009033035 0.011881707 0.003096002 -0.007714440 0.006562890 0.008657210 0.005785140 -0.013928637 -0.006858069 0.005311180 -0.014987133 0.002130213 0.009794252 -0.000086656 0.000758756 -0.005001866 0.004565535 -0.004304127 -0.006511900 -0.008843418 0.032643983 0.007171372 0.010950953 0.001826160 0.048322372 0.001233381 -0.017644154 -0.009324807 0.000017140 -0.005217373 -0.002637835 -0.007062194 -0.005184069 -0.012995823 -0.000580334 0.020774902 -0.012785809 -0.000915177 0.011874582 0.004607764 -0.005302273 0.008710336 -0.002615447 -0.008767139 0.004043144 -0.009627104 0.001930811 -0.002669281 -0.005761449 -0.002732051 0.004552646 -0.003677647 0.002806658 0.003315930 0.006091304 0.001586400 0.003533312 -0.002735384 0.001521858 -0.004428601 -0.002929983 0.002748709 0.004181609 0.006610263 0.002022640 -0.003869436 0.006415797 0.002093428 0.001680960 0.002649458 -0.001141744 0.004122992 0.004179123 0.002742785 0.002643694 0.006394148 -0.003703738 0.004427767 -0.002109384 0.005362328 0.010609397 -0.003643823 0.002029903 -0.013916066 -0.000101256 -0.001894880 -0.005506012 -0.005578534 -0.005761050 0.009991332 0.001162023 0.001419819 -0.010734798 0.006398484 0.006931735 0.004917808 0.012471726 -0.005193093 -0.007963091 -0.011829875 0.050648112 0.012323416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.94811812692 -1178.94819631049 -0.000078183577 -1178.94819582523 0.000000485265 -1178.94819679280 -0.000000967569 -1178.94819698624 -0.000000193444 -1178.94819704032 -0.000000054080 -1178.94819704118 -0.000000000860 -1178.94819704143 -0.000000000246 -1178.94819704143 0.000000000002 -1178.94819704147 -0.000000000046 -1178.94819704 10 1.173610921164e+03 -6.568056690121e+03 2.311626250548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 3758096384 MDV= 3127328445 LenX= 3127328445 LenY= 3127257248 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832705 -18.823879 -18.794120 -18.792475 -18.786362 -18.778896 -18.741189 -14.039700 -13.977776 -10.056425 -10.046630 -10.010489 -9.973488 -9.971501 -9.969566 -9.955747 -9.925583 -9.920883 -9.917580 -9.913321 -9.911978 -9.909663 -9.902435 -1.037376 -1.029217 -0.980220 -0.963915 -0.957765 -0.954970 -0.949060 -0.861858 -0.816719 -0.783757 -0.740809 -0.718432 -0.688042 -0.679065 -0.658165 -0.626008 -0.599295 -0.579358 -0.573678 -0.549595 -0.542214 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2.810880 2.981925 2.780542 2.886239 3.047194 2.809223 2.923959 2.812218 2.945241 2.658785 2.863143 2.792024 2.846850 2.748482 2.826995 2.891689 2.756970 2.890082 2.881250 2.785779 3.152485 3.021170 3.047356 3.314457 3.635866 4.846330 4.639290 5.183635 5.147335 5.047219 5.112357 5.208420 57.407790 57.408384 57.406285 57.404453 57.412291 57.406084 57.408203 57.398378 57.391958 57.395618 57.378689 57.383749 57.397061 57.383276 80.072785 80.073695 105.853326 105.854104 105.842903 105.845131 105.844438 105.842486 105.843120 1.173610921164D+03 PT9997.100S 2017-08-22T05:14:05.000+02:00 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 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.227167 -0.395307 -0.218059 -0.406551 -0.395039 -0.393785 -0.207187 -0.383394 -0.513124 -0.152736 -0.653194 -0.406223 -0.578973 -0.243796 0.640918 0.259213 0.149894 -0.619403 -0.442076 0.166665 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291298 -0.426649 -0.216200 -0.415749 -0.409812 -0.404179 -0.233119 -0.389166 -0.598986 -0.147003 -0.574391 -0.402399 -0.530010 -0.149299 0.606499 0.285386 0.149570 -0.595505 -0.400765 0.171524 0.192223 -0.391394 0.151917 0.291673 0.260284 0.211239 0.251282 0.226097 0.238886 0.223949 0.312132 0.238858 0.221723 0.267733 0.272470 0.302489 0.224574 0.389982 0.377912 0.352732 0.354787 0.00000 -1.10849781e-01 8.34544057e-01 1.38656002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2818 2.1212 3.5243 4.1230 -155.5359 -144.9158 -113.1803 5.3499 -6.2947 19.1276 -17.6586 -7.0385 24.6971 5.3499 -6.2947 19.1276 -76.7784 87.8870 25.4339 43.5966 -5.9850 53.9949 -10.3728 -43.7109 2.3623 16.2853 -8204.8151 -4760.7220 -951.3271 -105.2094 452.1607 -606.0441 221.8051 268.7089 -84.3649 -2197.7000 -1138.1008 -657.7643 21.9449 -17.0166 -43.6349 0 -1178.948197 5.172E-9 2.054E-5 -13.1287203,-5.2329393,18.3616597,3.9774989,-4.6799566,14.220884 C01 [X(C14H18N2O7)] -0.1108498 0.8345441 1.38656 @ -0.000002895 0.000012387 0.000009695 0.000031170 0.000017697 0.000035324 -0.000001890 0.000012560 0.000006673 0.000005494 -0.000033622 -0.000025246 0.000000135 0.000010109 -0.000002545 0.000001625 -0.000005289 0.000002359 0.000006210 -0.000025376 -0.000001000 -0.000017537 -0.000023732 0.000031741 -0.000014037 0.000018514 0.000040723 0.000018454 0.000070573 -0.000002520 -0.000038478 -0.000032495 0.000007369 -0.000012009 -0.000030917 0.000007166 -0.000029294 0.000026969 0.000031838 0.000060649 -0.000029299 -0.000053366 -0.000007151 -0.000006656 0.000047564 0.000026745 -0.000002229 -0.000040405 -0.000018633 -0.000061267 -0.000044440 0.000010827 0.000028711 -0.000024808 0.000002697 -0.000018923 -0.000026979 -0.000021239 0.000066981 0.000022213 0.000003445 -0.000028765 0.000002490 -0.000003086 0.000034308 -0.000001038 -0.000005995 -0.000001140 0.000016738 -0.000001775 -0.000007296 0.000009339 0.000007491 0.000002801 -0.000001837 0.000006458 0.000005441 -0.000002528 -0.000007759 0.000001979 -0.000003633 -0.000001530 -0.000000420 0.000001640 0.000002658 -0.000010903 -0.000009006 0.000004220 0.000005331 -0.000008903 0.000002219 0.000006302 -0.000003371 -0.000011165 0.000003450 -0.000015292 0.000003382 -0.000002974 0.000008156 0.000002653 -0.000006356 0.000006528 0.000006305 0.000011979 -0.000012321 -0.000005334 -0.000006356 -0.000010426 -0.000001911 -0.000006849 0.000001938 -0.000002731 0.000004290 0.000000051 0.000001375 -0.000000011 -0.000003261 0.000001485 0.000000578 0.000004035 -0.000001245 -0.000000087 -0.000000653 308.1589999999998 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000115303 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1589999999998 0 1 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22353.inp" -scrdir="/scratch/" chk=000115303-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000042 0.115122 0.026956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987758e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.8712960110 266 624 266 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1589999999998 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.491249 0.000000 4.765881 2.323908 0.000000 5.566432 6.746725 8.597417 0.000000 7.211099 8.021124 8.070755 9.235792 0.000000 6.569493 8.851745 8.706272 9.168797 2.708579 0.000000 6.196708 8.216712 9.816908 2.320539 8.523213 8.133507 0.000000 2.326335 2.671430 3.664194 5.260673 6.380416 6.658835 6.189027 0.000000 5.199624 8.501189 9.654649 3.605852 9.227501 8.110317 2.793155 6.232413 0.000000 2.840928 2.438264 2.469713 6.719377 6.281441 6.665669 7.594063 1.461677 7.485871 0.000000 3.956743 3.381628 3.101908 7.555703 5.008943 5.780139 8.115527 2.535479 8.264730 1.563857 0.000000 2.929468 6.056736 7.159360 3.203800 7.533109 6.814330 3.345444 3.692649 2.543995 4.952181 5.775760 0.000000 2.460343 4.579950 5.902456 3.152430 7.484270 7.234664 4.115030 2.467718 3.924752 3.848203 4.858550 1.545634 0.000000 4.349158 7.159990 8.483515 2.428592 8.770246 8.021542 2.473524 5.044747 1.467634 6.384793 7.258153 1.568582 2.623507 0.000000 3.968030 4.722954 4.527569 7.520778 3.773132 4.259485 7.636958 3.082763 7.734733 2.604851 1.524224 5.418967 4.884947 6.933249 0.000000 1.271443 3.776964 4.622981 4.664149 6.893853 6.652731 5.483224 1.386963 5.048079 2.491252 3.614885 2.539732 1.530839 3.942077 3.763190 0.000000 3.949013 1.403604 1.247594 7.390469 7.458233 8.096950 8.604377 2.493379 8.583759 1.530191 2.495018 6.069554 4.757821 7.368602 3.896827 3.565854 0.000000 5.228242 5.642653 5.612243 8.018080 2.476997 3.707943 7.883503 4.150708 8.341452 3.843312 2.533346 6.183455 5.759319 7.603783 1.419031 4.879427 4.990279 0.000000 3.334718 5.446118 5.113438 7.469757 4.234825 3.765505 7.399802 3.373513 7.041324 3.065164 2.581158 4.888221 4.678377 6.434010 1.414369 3.525611 4.518871 2.432702 0.000000 5.338168 7.355656 8.968600 1.400318 8.722500 8.329802 1.250630 5.421654 2.410163 6.855784 7.581622 2.537266 3.150915 1.525074 7.278319 4.621038 7.771959 7.731391 7.024096 0.000000 5.870867 6.964032 6.920405 8.455251 1.402975 2.413490 7.926883 5.181686 8.342961 5.031903 3.847896 6.477203 6.377772 7.827673 2.472374 5.643266 6.298541 1.411325 2.832737 7.955748 0.000000 4.254511 6.799073 6.515828 7.926827 3.702471 2.480785 7.434607 4.570173 7.028518 4.454381 3.869066 5.238789 5.407616 6.683152 2.451858 4.508620 5.924194 2.799883 1.412914 7.258388 2.440824 0.000000 5.461655 7.474447 7.314809 8.416401 2.411596 1.402605 7.708013 5.362913 7.708761 5.285890 4.379798 6.044465 6.224665 7.393534 2.857954 5.489510 6.700792 2.447570 2.460975 7.730972 1.422350 1.411239 0.000000 2.320001 3.236728 2.703081 7.096412 6.632894 6.607182 7.882322 2.063560 7.376732 1.105566 2.193584 4.926393 4.022346 6.401343 2.873928 2.506246 2.132917 4.266002 2.847489 7.101480 5.290335 4.216736 5.274345 0.000000 4.594271 3.765095 2.765631 8.599836 5.440512 6.210974 9.195054 3.443401 9.208685 2.158796 1.108373 6.724864 5.813239 8.231640 2.171778 4.462548 2.637443 3.067290 3.069983 8.634522 4.325672 4.319113 4.841032 2.483737 0.000000 4.715643 3.199443 3.394853 7.505582 4.980983 6.217509 8.137286 2.841649 8.641971 2.188379 1.108205 6.162026 5.132543 7.550081 2.163577 4.112076 2.707512 2.632162 3.448843 7.659835 4.035899 4.603010 4.854456 3.097909 1.775399 0.000000 2.495197 6.333765 7.124691 4.160107 7.844255 6.823449 4.263964 3.955249 2.724788 5.007595 5.908571 1.106499 2.155420 2.168902 5.522985 2.622535 6.151365 6.434878 4.755923 3.469408 6.691530 5.080150 6.075599 4.735406 6.744870 6.471305 0.000000 3.327737 6.386802 7.416581 3.639290 6.627121 5.873879 3.173987 3.851847 2.818820 5.045878 5.577599 1.107032 2.196385 2.197133 4.968319 2.914611 6.317649 5.538546 4.433849 2.762372 5.656844 4.563393 5.200961 5.082889 6.562690 5.932022 1.781330 0.000000 2.882510 4.622240 6.050084 3.042839 8.558743 8.309504 4.492994 3.036984 4.112802 4.333379 5.553679 2.175449 1.109183 2.746365 5.784521 2.142884 4.958255 6.738827 5.588024 3.344193 7.434204 6.396906 7.284286 4.456611 6.433174 5.813290 2.582183 3.094241 0.000000 3.342919 4.444954 6.063276 2.742626 7.188697 7.285808 3.797782 2.552009 4.366520 4.012710 4.825485 2.203823 1.105062 3.006901 4.888802 2.186990 4.841497 5.554940 4.955743 2.972524 6.213868 5.672493 6.272811 4.458467 5.860908 4.862270 3.082712 2.502257 1.773357 0.000000 3.230414 2.481784 4.031544 4.865466 6.470856 7.061333 5.934159 1.021113 6.407576 2.142397 2.921667 3.943590 2.593773 5.118851 3.539097 2.087593 2.788639 4.343424 4.082317 5.211497 5.415482 5.198135 5.790197 2.983074 3.891931 2.830775 4.446432 4.067791 3.113555 2.247800 0.000000 4.452095 7.058260 8.423122 2.484241 9.631250 8.929817 3.270860 5.222380 2.121269 6.541270 7.602922 2.177271 2.779567 1.106902 7.469217 4.091075 7.348539 8.266148 6.993234 2.137777 8.620944 7.396026 8.214605 6.520854 8.529225 7.905651 2.527432 3.090496 2.445239 3.282465 5.301866 0.000000 5.943261 5.530100 5.621121 8.318264 2.720038 4.579155 8.314990 4.488527 9.045360 4.140444 2.720196 6.841221 6.249812 8.204359 2.181081 5.434270 5.028769 1.099670 3.430970 8.177596 2.167289 3.899518 3.438593 4.767873 3.182132 2.379842 7.202240 6.233175 7.179368 5.888735 4.473677 8.833533 0.000000 2.515127 5.188443 4.731212 7.328562 5.327939 4.640919 7.448052 3.120946 6.755807 2.771719 2.826779 4.575330 4.332048 6.134195 2.188717 3.027196 4.186904 3.436425 1.094301 6.917134 3.926405 2.163557 3.438897 2.201356 3.223280 3.834145 4.251133 4.346655 5.106883 4.825354 4.014466 6.558691 4.352109 0.000000 4.964853 8.680321 9.611812 4.462458 9.347678 7.989083 3.770577 6.351612 1.022124 7.483923 8.291655 2.744451 4.183803 2.109543 7.721811 5.068152 8.618410 8.421737 6.871095 3.340505 8.387966 6.813983 7.614635 7.225197 9.162857 8.790880 2.499289 3.060458 4.363741 4.826239 6.681025 2.559423 9.212211 6.485855 0.000000 5.766156 8.979469 10.159768 3.862683 8.892856 7.768218 2.389609 6.623588 1.024397 7.882448 8.495067 3.013881 4.427239 2.103274 7.828648 5.541221 9.058521 8.271343 7.165385 2.500308 8.134171 6.992311 7.504244 7.837719 9.472121 8.818599 3.345905 2.917802 4.788969 4.691783 6.737330 2.969645 8.965202 7.026555 1.718909 0.000000 4.323478 7.488267 7.140973 8.148211 4.580452 2.734770 7.531490 5.151030 6.755760 5.105271 4.751958 5.233822 5.646276 6.607521 3.442052 4.812988 6.581815 3.897850 2.174134 7.351642 3.435686 1.097997 2.171327 4.675070 5.153023 5.570662 4.886410 4.599438 6.581830 6.072078 5.866967 7.314081 4.997486 2.478924 6.402136 6.737623 0.000000 5.353597 0.995484 2.402720 7.474205 8.831619 9.759923 9.071812 3.658191 9.371135 3.301473 4.146387 6.968518 5.468693 8.007228 5.571441 4.708006 1.970754 6.454062 6.333382 8.182339 7.811578 7.706720 8.372336 4.004252 4.342034 3.901545 7.227037 7.347899 5.391425 5.328790 3.447807 7.824712 6.252813 6.053457 9.551906 9.882074 8.399459 0.000000 6.379250 7.150135 9.118111 0.996458 9.360875 9.493705 2.393310 5.810643 4.324646 7.261678 7.975639 4.030700 3.928470 3.292179 7.936813 5.388752 7.890911 8.288190 8.009911 1.966393 8.705559 8.431844 8.780186 7.747233 9.043796 7.800036 5.046555 4.283773 3.905655 3.300759 5.276797 3.448271 8.489577 7.976924 5.251970 4.397315 8.727055 7.846068 0.000000 7.574599 7.813838 7.935271 9.391704 0.989804 3.692973 8.829792 6.452355 9.739617 6.309271 4.950427 7.937587 7.723448 9.164788 3.945314 7.137428 7.340491 2.533603 4.695187 9.010306 1.977421 4.415024 3.248485 6.797490 5.355768 4.719532 8.329809 7.078354 8.766269 7.320049 6.422845 9.987224 2.350422 5.778966 9.927265 9.423911 5.377794 8.564495 9.449352 0.000000 6.483375 9.227186 9.016697 9.269079 3.692606 0.989811 8.162220 6.914451 7.829716 6.951432 6.230327 6.715492 7.293569 7.884395 4.719218 6.723999 8.423172 4.419330 3.941141 8.335728 3.248271 2.537023 1.975010 6.749543 6.643842 6.790780 6.591242 5.809930 8.334344 7.475880 7.412379 8.782377 5.377051 4.640847 7.601605 7.506651 2.367179 10.150276 9.666699 4.672929 0.000000 C14H18N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1589999999998 AuxInfo=1/0/N:19,12,22,13,11,18,15,14,10,23,21,16,20,17,9,8,6,5,1,4,7,2,3/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1,23.1/rA:41O1OO1OOOO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;;s12;s9s12;s11;s1s8s13;s2s3s10;s15;s15;s4s7s14;s5s18;s19;s6s21s22;s10;s11;s11;s12;s12;s13;s13;s8;s14;s18;s19;s9;s9;s22;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2281559 0.1503707 0.1048002 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= 15225 NPrTT= 78352 LenC2= 12627 LenP2D= 39008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.92D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1178.39187343739 -1178.14462406803 0.247249369358 -1178.68847465406 -0.543850586022 -1178.67594752517 0.012527128886 -1178.88074733560 -0.204799810427 -1178.94591827827 -0.065170942673 -1178.94743710632 -0.001518828050 -1178.94807138946 -0.000634283142 -1178.94816006282 -0.000088673354 -1178.94816523910 -0.000005176280 -1178.94818638246 -0.000021143366 -1178.94818726899 -0.000000886528 -1178.94818475780 0.000002511189 -1178.94818844651 -0.000003688708 -1178.94818855566 -0.000000109153 -1178.94818855816 -0.000000002500 -1178.94818855842 -0.000000000256 -1178.94818855847 -0.000000000052 -1178.94818855843 0.000000000036 -1178.94818856 19 1.173611018445e+03 -6.568056899860e+03 2.311626396846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.96D+02 9.86D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.87D+02 3.43D+00. 123 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 5.46D-01 6.08D-02. 123 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.11D-04 1.48D-03. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.43D-08 2.38D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 4.25D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.65D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.052 -4.449 225.437 -13.755 9.389 172.549 248.487 -4.537 411.489 -32.956 6.282 358.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5461.900S 2017-08-22T05:37:55.000+02:00 -18.83270 -18.82388 -18.79412 -18.79248 -18.78636 -18.77889 -18.74118 -14.03969 -13.97777 -10.05642 -10.04662 -10.01049 -9.97348 -9.97151 -9.96957 -9.95574 -9.92559 -9.92089 -9.91758 -9.91332 -9.91199 -9.90966 -9.90245 -1.03737 -1.02921 -0.98022 -0.96392 -0.95776 -0.95497 -0.94905 -0.86185 -0.81672 -0.78376 -0.74081 -0.71843 -0.68804 -0.67907 -0.65816 -0.62601 -0.59929 -0.57936 -0.57367 -0.54959 -0.54222 -0.53189 -0.50189 -0.49607 -0.48565 -0.48127 -0.45345 -0.44908 -0.43214 -0.42947 -0.42858 -0.41883 -0.41202 -0.40378 -0.40219 -0.40066 -0.39556 -0.38870 -0.38244 -0.37060 -0.36561 -0.36506 -0.35480 -0.34953 -0.34320 -0.33872 -0.33544 -0.32105 -0.31790 -0.31018 -0.31007 -0.30638 -0.29778 -0.29245 -0.28690 -0.28038 -0.26171 -0.24585 -0.22535 -0.21701 -0.21383 -0.18479 -0.18263 -0.07161 -0.06206 -0.03853 -0.03241 -0.02524 0.01429 0.02097 0.02592 0.03951 0.05346 0.06619 0.07525 0.09071 0.09608 0.10204 0.10486 0.10701 0.11452 0.11988 0.12493 0.12673 0.13885 0.14557 0.15018 0.15671 0.16045 0.16504 0.17018 0.17808 0.18388 0.18736 0.19370 0.19863 0.20626 0.20892 0.21880 0.22159 0.22726 0.23725 0.24776 0.25411 0.26088 0.26702 0.27905 0.28734 0.29500 0.29999 0.30319 0.31045 0.31593 0.31695 0.32700 0.33212 0.34238 0.35081 0.35360 0.36468 0.37369 0.37763 0.37906 0.38766 0.39158 0.39322 0.39985 0.40371 0.40570 0.41378 0.42183 0.42841 0.44220 0.45073 0.45726 0.45992 0.46356 0.47030 0.48137 0.48679 0.49366 0.49877 0.50617 0.51393 0.52957 0.53611 0.55935 0.56681 0.57274 0.57469 0.58428 0.60493 0.60868 0.61623 0.63301 0.64512 0.64985 0.66221 0.66922 0.68781 0.70324 0.70619 0.70973 0.72189 0.73681 0.74640 0.75373 0.76855 0.77946 0.78883 0.80035 0.80224 0.80747 0.81415 0.83061 0.83294 0.83938 0.84702 0.84937 0.88222 0.89565 0.90012 0.90411 0.92641 0.94183 0.95413 0.97144 0.97433 0.97982 0.99566 1.00951 1.02092 1.02577 1.04987 1.05391 1.05557 1.07001 1.09899 1.10934 1.13304 1.14734 1.15571 1.16275 1.18117 1.23435 1.28402 1.29433 1.32008 1.38561 1.40503 1.44601 1.47597 1.52161 1.60116 1.61941 1.68194 1.70118 1.72185 1.73226 1.74424 22.27738 22.36693 22.42524 22.44996 22.53134 22.57378 22.57548 22.59412 22.62772 22.63604 22.66128 22.66790 22.70328 22.78200 31.48521 31.50627 41.43399 41.44662 41.51716 41.51825 41.52076 41.52246 41.57610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291296 -0.426640 -0.216185 -0.415774 -0.409798 -0.404183 -0.233153 -0.389272 -0.599021 -0.146519 -0.574570 -0.402415 -0.530015 -0.149183 0.606496 0.285346 0.149417 -0.595327 -0.401051 0.171627 0.192210 -0.391342 0.151890 0.291595 0.260325 0.211247 0.251258 0.226076 0.238894 0.223964 0.312120 0.238817 0.221683 0.267887 0.272467 0.302481 0.224531 0.389985 0.377908 0.352737 0.354781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N N C C C C C C C C C C C C C C -0.291296 -0.036655 -0.216185 -0.037866 -0.057061 -0.049402 -0.233153 -0.077152 -0.024073 0.145076 -0.102998 0.074919 -0.067157 0.089634 0.606496 0.285346 0.149417 -0.373643 -0.133164 0.171627 0.192210 -0.166811 0.151890 0.00000 -6.82699595e-03 1.02557434e+00 1.25663470e+00 1.69052147e+02 -4.44936366e+00 2.25437390e+02 -1.37550007e+01 9.38870491e+00 1.72549490e+02 -10.0231 -3.3368 -2.6195 -0.0009 -0.0009 0.0000 5.4521 9.8209 21.6863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0479 9.5217 21.6803 27.7476 34.0126 38.5785 49.1727 71.2042 79.3438 98.4435 126.3595 128.8229 163.8930 177.9104 185.6386 212.2191 237.9231 250.2274 283.2094 290.4291 292.2321 298.8553 326.3548 339.1051 342.6966 363.0727 383.5432 410.2310 434.3469 440.9100 481.8984 515.6686 543.9538 548.3847 555.4437 559.0618 579.0414 593.0066 603.9138 607.4760 615.2891 618.5663 686.2172 690.3887 712.3722 715.2733 740.7991 765.8864 768.1736 793.8494 818.7010 830.7918 865.2764 885.6046 919.9073 928.5056 947.3327 983.4274 1029.9759 1035.7560 1050.3867 1052.5829 1072.9239 1080.3976 1114.6626 1123.7221 1139.6470 1145.3047 1169.9481 1177.3809 1184.7341 1201.7873 1232.8807 1256.3050 1257.1729 1262.9392 1274.0101 1291.7829 1296.2747 1306.7180 1314.0416 1317.8249 1322.5997 1339.3646 1354.7771 1396.3107 1404.1495 1427.9475 1440.7526 1458.6387 1466.9580 1483.9249 1523.9058 1607.5570 1609.7834 1612.3665 1633.2338 1664.9953 1672.6476 2973.8073 2982.9014 2992.6397 3005.4773 3022.1406 3041.8611 3043.4842 3067.8957 3096.1224 3115.8331 3155.9228 3474.5669 3503.4108 3520.5250 3560.3381 3574.1090 3577.2395 3612.2921 5.5553 8.3060 8.9537 5.5338 5.8628 4.8633 7.2948 7.8241 6.0173 3.9640 5.7774 4.8841 3.3100 3.4376 6.1424 5.2316 2.0509 1.7502 4.1442 3.9727 3.3311 5.2136 2.0278 1.4724 2.0536 1.6498 3.8188 3.3952 4.7197 3.1358 3.9041 3.7804 2.5488 2.2082 2.1050 3.0830 2.3832 3.0082 1.7947 1.3407 3.4008 2.7592 3.3189 4.0924 2.7284 3.5110 5.6048 4.9189 2.7613 1.4213 1.8242 1.5305 5.0621 2.0539 3.3583 1.7201 3.5341 2.4376 2.7311 2.9612 3.1196 3.2666 2.5424 2.2722 1.8822 2.0609 1.3856 1.5094 1.5026 1.7019 1.2702 1.3293 1.5972 1.9335 1.3363 1.5402 1.6459 2.9094 1.3548 1.5155 1.3923 1.4221 1.3198 1.4186 1.6510 1.7988 5.0028 2.9894 1.0916 1.1625 1.0971 1.8946 2.9819 6.4649 5.9750 1.3069 6.0470 9.2153 3.7267 1.0592 1.0619 1.0620 1.0817 1.0975 1.0989 1.0863 1.1037 1.0908 1.0894 1.0950 1.0449 1.0638 1.0642 1.0776 1.0658 1.0662 1.0991 0.0002 0.0004 0.0025 0.0025 0.0040 0.0043 0.0104 0.0234 0.0223 0.0226 0.0544 0.0478 0.0524 0.0641 0.1247 0.1388 0.0684 0.0646 0.1958 0.1974 0.1676 0.2744 0.1272 0.0998 0.1421 0.1281 0.3310 0.3366 0.5246 0.3592 0.5342 0.5923 0.4443 0.3913 0.3826 0.5677 0.4708 0.6233 0.3856 0.2915 0.7586 0.6220 0.9208 1.1492 0.8158 1.0584 1.8122 1.7000 0.9600 0.5277 0.7204 0.6224 2.2330 0.9491 1.6744 0.8737 1.8687 1.3890 1.7070 1.8717 2.0279 2.1324 1.7244 1.5627 1.3778 1.5333 1.0603 1.1665 1.2118 1.3900 1.0504 1.1312 1.4304 1.7980 1.2443 1.4474 1.5740 2.8604 1.3413 1.5247 1.4164 1.4551 1.3603 1.4994 1.7854 2.0664 5.8115 3.5914 1.3350 1.4572 1.3911 2.4581 4.0800 9.8434 9.1226 2.0017 9.5035 15.0517 6.1430 5.5187 5.5669 5.6037 5.7571 5.9061 5.9907 5.9285 6.1203 6.1606 6.2314 6.4257 7.4320 7.6930 7.7709 8.0481 8.0215 8.0389 8.4499 0.2189 0.1459 2.2519 0.4409 1.1414 1.3005 0.5126 9.6226 1.9126 2.3867 2.1340 4.4244 2.3849 11.9610 6.9197 1.3577 29.8436 28.3631 2.1298 7.4979 2.6127 20.3266 56.1422 0.0716 34.2841 189.1981 5.5803 11.3118 1.2483 7.2842 12.8733 63.4391 74.9340 29.8360 119.1451 21.3904 68.9879 104.9133 197.9506 147.1575 5.4695 33.9471 49.0013 45.8645 34.5894 0.0843 1.9868 6.1402 10.9360 61.0673 6.4570 7.1436 41.9506 18.8195 15.9715 5.7547 29.5258 8.0299 12.9822 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