Gaussian 09 GINC-KIMIK2073 CBGUSER 000254241 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.1379609999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,8,15,16,9,10,13,14,11,12,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(17,18)(20,21)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,22.4/rA:42P4OOO1O1O1NCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s8;s5s7;s6s7;s11;s12s13;s13;s14;s2;s3;s15;s16s19;s17;s18;s8;s8;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23198.inp" -scrdir="/scratch/" chk=000254241.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254241 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 2 3 4 10 17 18 11 12 9 11 12 9 10 23 24 25 26 27 28 13 14 14 15 16 19 29 20 30 21 31 32 22 33 34 20 35 36 37 38 39 40 41 42 1.6649 1.6533 1.4786 1.8621 1.4515 1.4568 1.2065 1.2018 1.4847 1.4342 1.4463 1.5406 1.522 1.113 1.1137 1.1135 1.117 1.108 1.1146 1.5043 1.5014 1.4232 1.3775 1.3775 1.4161 1.0905 1.4161 1.091 1.5189 1.109 1.109 1.5188 1.1074 1.1103 1.3896 1.0914 1.0915 1.0975 1.1 1.0963 1.1001 1.0973 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 4 1 1 9 9 11 9 9 9 10 10 23 7 7 7 8 8 25 1 1 1 8 8 27 5 5 7 6 6 7 11 11 14 12 12 13 13 13 19 14 14 20 2 2 2 21 21 31 3 3 3 22 22 33 15 15 20 16 16 19 17 17 17 37 37 38 18 18 18 40 40 41 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 10 4 10 10 17 18 11 12 12 10 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 13 13 7 14 14 14 15 15 13 16 16 19 29 29 20 30 30 21 31 32 31 32 32 22 33 34 33 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 104.0877 115.5107 99.1808 110.8682 106.8788 118.76 115.7114 117.0338 125.003 122.5559 112.3781 111.4 109.1643 108.6114 112.2482 110.426 104.7273 112.2519 108.5191 107.529 111.0439 110.1406 107.1602 108.5961 109.8441 110.5896 111.6039 111.1825 105.0051 125.4192 129.5375 105.0433 123.9953 131.0928 104.9068 108.8742 129.92 121.2057 108.7852 129.9243 121.2904 117.6751 121.4913 120.8337 117.6368 121.498 120.8652 110.8179 110.5219 101.1138 112.3945 111.9584 109.4852 103.8168 111.102 107.4274 111.8774 112.0321 110.3342 121.1018 118.8761 120.0222 121.0902 118.8649 120.0448 111.3101 112.4431 111.0476 107.0005 107.7817 107.0037 110.5012 111.3999 111.6352 106.2739 108.3332 108.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 4 10 2 4 10 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 11 11 11 12 12 12 9 9 12 12 9 9 11 11 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 5 5 7 7 6 6 7 7 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 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 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 17 17 17 18 18 18 9 9 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 17 17 17 18 18 18 8 27 28 8 27 28 8 27 28 21 31 32 22 33 34 8 25 26 8 25 26 5 13 5 13 6 14 6 14 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 14 15 14 15 13 16 13 16 12 16 12 16 19 29 19 29 20 30 20 30 20 35 20 35 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 36 16 36 -89.4838 32.2987 160.408 -46.2619 -171.0734 58.1001 -172.6225 -50.3179 65.1247 79.5169 -158.1786 -42.736 -46.7231 75.5815 -168.9759 81.998 -43.2793 -159.1605 157.1458 36.7338 -84.0322 -65.9571 57.1507 172.7523 110.9355 -125.9567 -10.3552 -1.7833 178.3329 -178.9511 1.1652 2.4865 -178.2599 179.7342 -1.0123 96.6595 -25.0169 -143.5602 -27.8618 -149.5382 91.9184 -141.5039 96.8197 -21.7236 -165.1086 73.6621 -43.2168 -42.3391 -163.5683 79.5527 74.1125 -47.1167 -163.9957 179.2694 -0.6514 -0.8535 179.2257 179.6058 -0.2869 0.427 -179.4657 0.2632 -179.8331 -179.8078 0.0959 179.8169 -0.1938 -0.0955 179.8938 179.8622 -0.1792 -0.0189 179.9397 0.0234 -179.9508 -179.966 0.0598 -0.0531 179.9302 179.988 -0.0288 47.4101 -72.6351 167.4995 171.6262 51.5811 -68.2844 -64.6545 175.3004 55.4349 49.9911 -67.9046 170.6263 169.8776 51.9818 -69.4873 -65.6188 176.4854 55.0163 0.0519 -179.9312 -179.9742 0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13238 LenP2D= 40707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00156 0.00340 0.00367 0.00473 0.00527 0.00599 0.00893 0.00930 0.01129 0.01267 0.01631 0.01717 0.01986 0.02046 0.02063 0.02129 0.02203 0.02226 0.02496 0.02810 0.03648 0.03792 0.03961 0.04229 0.04760 0.04871 0.05013 0.05161 0.05439 0.05602 0.05634 0.05678 0.05703 0.05722 0.05769 0.05900 0.07186 0.08220 0.08888 0.09536 0.10005 0.11080 0.11835 0.11981 0.12428 0.13001 0.13320 0.13515 0.14037 0.15602 0.15850 0.15992 0.16000 0.16000 0.16000 0.16011 0.16017 0.16044 0.16244 0.19181 0.19798 0.21639 0.21819 0.21885 0.21970 0.22001 0.22253 0.22513 0.22610 0.24129 0.24519 0.24794 0.24996 0.25050 0.25140 0.25442 0.29991 0.30480 0.30609 0.30811 0.31537 0.31644 0.31860 0.32003 0.32238 0.32275 0.32434 0.32547 0.32707 0.32738 0.32829 0.33033 0.33323 0.33695 0.33756 0.33971 0.34104 0.34237 0.34323 0.34649 0.34667 0.34714 0.34794 0.35135 0.36762 0.37952 0.38488 0.39533 0.39789 0.40731 0.41120 0.42695 0.44020 0.46137 0.47918 0.49392 0.63331 1.01721 1.03248 RFO step: Lambda=-2.98709311D-08. 1 2 3 0.00212918 0.00000126 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.29975 3.30111 3.00763 3.52548 2.81924 2.82144 2.38083 2.37013 2.78913 2.68480 2.71292 2.93895 2.92028 2.09042 2.08796 2.09021 2.08626 2.08669 2.08327 2.83165 2.82768 2.67554 2.65049 2.65017 2.68292 2.06815 2.68288 2.06804 2.89588 2.09140 2.08392 2.88567 2.09149 2.09357 2.67969 2.06956 2.06948 2.08682 2.08658 2.09080 2.08514 2.08484 2.09031 1.84802 2.01047 1.75202 1.92615 1.85399 2.05342 2.05358 2.09256 2.19886 2.13740 1.94690 1.96210 1.90312 1.90517 1.93144 1.90473 1.85401 1.99222 1.89757 1.83036 1.92699 1.92707 1.88465 1.94296 1.85114 1.88954 1.94106 1.94065 1.89528 2.18970 2.24471 1.84875 2.17641 2.26195 1.84482 1.89338 2.27025 2.11955 1.89091 2.27104 2.12123 2.05097 2.10953 2.12268 2.05048 2.10915 2.12356 1.95521 1.89796 1.80380 1.93924 1.95198 1.91044 1.85076 1.90563 1.91162 1.95019 1.94385 1.90088 2.11229 2.08801 2.08288 2.11185 2.08821 2.08313 1.93577 1.93578 1.91590 1.89905 1.88916 1.88688 1.92927 1.93050 1.92061 1.88966 1.89514 1.89781 -1.64604 0.48761 2.71146 -0.79084 -2.97746 1.06163 -3.05738 -0.94368 1.08761 1.30479 -2.86469 -0.83341 -0.86227 1.25143 -3.00047 1.40179 -0.74845 -2.77720 3.01297 0.90925 -1.17080 -1.11616 1.04351 3.05579 2.03268 -2.09083 -0.07856 0.01190 -3.13638 -3.13627 -0.00136 -0.00056 3.13825 -3.13585 0.00296 1.75401 -0.38974 -2.47255 -0.39462 -2.53837 1.66200 -2.41307 1.72637 -0.35645 -3.00780 1.21514 -0.89934 -0.87513 -2.93537 1.23334 1.15903 -0.90121 -3.01569 3.13372 -0.00379 -0.00090 -3.13841 3.13516 -0.00749 -0.00346 3.13707 0.00271 -3.13794 3.14064 -0.00001 3.13654 -0.00553 -0.00051 3.14060 -3.13974 0.00066 0.00068 3.14108 0.00035 -3.14097 -3.14076 0.00110 -0.00083 3.14036 -3.14122 -0.00003 0.98440 -1.12795 3.07123 3.11118 0.99883 -1.08518 -1.03142 3.13943 1.05542 1.03399 -1.05873 3.12717 3.10856 1.01584 -1.08144 -1.04434 -3.13706 1.04884 0.00033 -3.14086 -3.14153 0.00046 0.00002 0.00008 -0.00006 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00012 0.00030 0.00019 0.00028 0.00016 -0.00044 -0.00041 -0.00040 -0.00041 -0.00038 -0.00037 -0.00039 -0.00037 -0.00036 0.00029 0.00027 0.00029 0.00023 0.00021 0.00023 0.00029 0.00027 0.00029 0.00005 0.00008 0.00002 0.00005 -0.00026 -0.00020 -0.00014 -0.00008 0.00008 0.00002 0.00005 0.00000 0.00003 -0.00002 0.00006 0.00001 -0.00013 0.00000 -0.00006 0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00006 0.00007 -0.00007 -0.00006 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00005 0.00005 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00026 -0.00007 -0.00006 0.00010 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00006 0.00001 -0.00008 -0.00003 0.00009 0.00011 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00007 -0.00001 -0.00003 0.00007 -0.00001 0.00002 -0.00002 -0.00010 0.00005 0.00006 -0.00002 0.00003 -0.00003 0.00003 -0.00007 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00008 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00005 -0.00003 -0.00004 0.00003 0.00004 -0.00004 0.00010 -0.00008 -0.00005 0.00001 0.00004 -0.00001 -0.00016 -0.00012 -0.00010 0.00024 0.00020 0.00028 0.00006 0.00004 -0.00004 0.00003 0.00001 -0.00006 0.00010 0.00008 0.00000 0.00143 0.00148 0.00145 0.00088 0.00091 0.00096 -0.00127 -0.00126 -0.00119 -0.00138 -0.00137 -0.00131 -0.00014 -0.00013 -0.00004 -0.00003 0.00023 0.00018 0.00013 0.00008 -0.00123 -0.00125 -0.00123 -0.00132 -0.00134 -0.00132 -0.00126 -0.00128 -0.00126 0.00058 0.00059 0.00068 0.00063 0.00063 0.00073 0.00063 0.00063 0.00073 -0.00003 0.00002 -0.00004 0.00001 -0.00016 -0.00012 -0.00010 -0.00007 0.00009 0.00006 0.00004 0.00001 -0.00004 -0.00008 0.00002 -0.00002 -0.00007 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00006 -0.00005 0.00042 0.00036 0.00047 0.00035 0.00029 0.00040 0.00041 0.00036 0.00046 0.00061 0.00059 0.00069 0.00057 0.00055 0.00064 0.00052 0.00050 0.00060 0.00001 0.00000 -0.00001 -0.00002 3.29981 3.30137 3.00755 3.52542 2.81935 2.82143 2.38085 2.37014 2.78910 2.68478 2.71297 2.93892 2.92031 2.09043 2.08796 2.09020 2.08624 2.08670 2.08325 2.83168 2.82770 2.67550 2.65051 2.65020 2.68294 2.06815 2.68290 2.06805 2.89587 2.09140 2.08391 2.88568 2.09150 2.09357 2.67971 2.06957 2.06948 2.08682 2.08660 2.09083 2.08514 2.08486 2.09032 1.84804 2.01048 1.75208 1.92616 1.85391 2.05339 2.05367 2.09267 2.19886 2.13738 1.94692 1.96211 1.90311 1.90513 1.93150 1.90472 1.85398 1.99229 1.89756 1.83038 1.92696 1.92697 1.88470 1.94302 1.85112 1.88957 1.94103 1.94068 1.89521 2.18973 2.24470 1.84874 2.17640 2.26199 1.84479 1.89339 2.27021 2.11958 1.89093 2.27103 2.12122 2.05097 2.10956 2.12266 2.05048 2.10918 2.12352 1.95513 1.89794 1.80383 1.93925 1.95201 1.91046 1.85078 1.90559 1.91167 1.95018 1.94388 1.90083 2.11228 2.08799 2.08292 2.11185 2.08817 2.08316 1.93582 1.93575 1.91586 1.89909 1.88919 1.88684 1.92937 1.93042 1.92056 1.88967 1.89518 1.89780 -1.64619 0.48750 2.71136 -0.79060 -2.97725 1.06192 -3.05732 -0.94363 1.08757 1.30482 -2.86468 -0.83347 -0.86218 1.25151 -3.00047 1.40323 -0.74697 -2.77576 3.01385 0.91016 -1.16984 -1.11743 1.04225 3.05459 2.03130 -2.09221 -0.07987 0.01176 -3.13651 -3.13631 -0.00139 -0.00033 3.13843 -3.13572 0.00304 1.75278 -0.39099 -2.47379 -0.39594 -2.53971 1.66068 -2.41433 1.72510 -0.35770 -3.00722 1.21573 -0.89865 -0.87450 -2.93473 1.23407 1.15965 -0.90058 -3.01497 3.13369 -0.00377 -0.00094 -3.13840 3.13500 -0.00761 -0.00357 3.13701 0.00280 -3.13788 3.14068 0.00000 3.13650 -0.00561 -0.00050 3.14059 -3.13980 0.00067 0.00065 3.14112 0.00033 -3.14098 -3.14075 0.00112 -0.00081 3.14039 -3.14128 -0.00008 0.98482 -1.12758 3.07169 3.11153 0.99913 -1.08478 -1.03101 3.13978 1.05587 1.03460 -1.05814 3.12786 3.10913 1.01639 -1.08080 -1.04382 -3.13656 1.04944 0.00033 -3.14087 -3.14154 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000009 0.007683 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.587631e-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 R40 R41 R42 R43 1 1 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 2 3 4 10 17 18 11 12 9 11 12 9 10 23 24 25 26 27 28 13 14 14 15 16 19 29 20 30 21 31 32 22 33 34 20 35 36 37 38 39 40 41 42 1.7462 1.7469 1.5916 1.8656 1.4919 1.493 1.2599 1.2542 1.4759 1.4207 1.4356 1.5552 1.5453 1.1062 1.1049 1.1061 1.104 1.1042 1.1024 1.4984 1.4963 1.4158 1.4026 1.4024 1.4197 1.0944 1.4197 1.0944 1.5324 1.1067 1.1028 1.527 1.1068 1.1079 1.418 1.0952 1.0951 1.1043 1.1042 1.1064 1.1034 1.1032 1.1061 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 4 1 1 9 9 11 9 9 9 10 10 23 7 7 7 8 8 25 1 1 1 8 8 27 5 5 7 6 6 7 11 11 14 12 12 13 13 13 19 14 14 20 2 2 2 21 21 31 3 3 3 22 22 33 15 15 20 16 16 19 17 17 17 37 37 38 18 18 18 40 40 41 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 10 4 10 10 17 18 11 12 12 10 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 13 13 7 14 14 14 15 15 13 16 16 19 29 29 20 30 30 21 31 32 31 32 32 22 33 34 33 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.8835 115.1916 100.3834 110.3604 106.2255 117.6523 117.6613 119.8947 125.9855 122.4641 111.5492 112.4198 109.0409 109.158 110.6631 109.133 106.2269 114.1456 108.7229 104.8716 110.4083 110.4131 107.9826 111.3233 106.0626 108.2626 111.2146 111.1912 108.5916 125.4607 128.6123 105.9258 124.6991 129.6 105.7007 108.4826 130.0756 121.4414 108.3414 130.1211 121.5375 117.512 120.8672 121.6208 117.4838 120.8452 121.671 112.0253 108.7452 103.3501 111.11 111.8401 109.4601 106.0407 109.1845 109.5278 111.7376 111.3745 108.9122 121.0253 119.6344 119.3403 121.0 119.6457 119.3543 110.9116 110.912 109.773 108.8078 108.2407 108.1104 110.5389 110.6095 110.0428 108.2695 108.5838 108.7366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 4 10 2 4 10 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 11 11 11 12 12 12 9 9 12 12 9 9 11 11 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 5 5 7 7 6 6 7 7 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 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 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 17 17 17 18 18 18 9 9 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 17 17 17 18 18 18 8 27 28 8 27 28 8 27 28 21 31 32 22 33 34 8 25 26 8 25 26 5 13 5 13 6 14 6 14 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 14 15 14 15 13 16 13 16 12 16 12 16 19 29 19 29 20 30 20 30 20 35 20 35 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 36 16 -94.311 27.9381 155.3554 -45.3117 -170.5958 60.8272 -175.1751 -54.0687 62.3152 74.7588 -164.1348 -47.7508 -49.4047 71.7016 -171.9144 80.3169 -42.883 -159.1221 172.6305 52.0961 -67.0817 -63.9514 59.7887 175.0836 116.464 -119.7959 -4.501 0.682 -179.7013 -179.6948 -0.0781 -0.0321 179.8084 -179.6707 0.1698 100.4974 -22.3303 -141.6669 -22.61 -145.4377 95.2257 -138.2585 98.9138 -20.4228 -172.3344 69.6227 -51.5281 -50.1411 -168.184 70.6652 66.4073 -51.6356 -172.7864 179.5487 -0.2173 -0.0518 -179.8178 179.6314 -0.4291 -0.1984 179.741 0.1551 -179.7906 179.9453 -0.0005 179.7105 -0.3168 -0.0294 179.9433 -179.8936 0.0377 0.039 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.1379609999998 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4.111802 4.324230 8.274803 8.613833 5.295232 5.784184 3.109703 2.477502 2.609027 3.629345 0.000000 2.446387 2.958844 2.972143 3.834938 2.329202 5.504580 3.290741 2.198878 2.778682 1.102417 3.105632 4.710101 4.569181 5.328750 5.457221 6.713460 4.443502 2.982864 6.814263 7.345863 5.225235 4.402474 2.621418 3.097213 2.641984 3.820844 1.791886 0.000000 7.137185 7.753328 6.298549 8.427446 3.045063 5.761751 4.241683 6.012155 5.516921 6.169080 2.936091 4.536001 2.177166 3.451842 1.094417 3.975369 9.123365 5.377005 2.200613 3.468786 9.269812 5.470790 5.607751 7.072066 5.710262 6.294798 6.963208 5.310726 0.000000 8.903398 10.185249 8.497956 9.531624 5.766066 3.062930 4.252755 6.478808 5.487061 7.645599 4.539300 2.934910 3.452322 2.176733 3.975303 1.094360 11.567601 8.438082 3.468823 2.201072 12.020455 8.660748 6.087973 7.023562 6.123947 5.332768 8.302331 7.422483 5.069639 0.000000 2.860211 2.124081 3.995613 2.699367 7.046887 9.455026 7.732064 5.417280 6.763256 4.302484 7.805396 8.998055 9.184274 9.815797 9.995915 11.149669 1.106720 4.840376 11.314243 11.833108 2.189711 5.919136 5.710806 5.306345 6.734833 7.387269 4.175393 4.842676 9.736530 11.734532 0.000000 3.630853 2.049766 4.591630 4.137096 6.969897 10.082710 8.095287 6.098987 7.228413 4.690699 7.936697 9.472325 9.334412 10.156174 10.004892 11.518268 1.102764 4.909959 11.390234 12.073620 2.195861 6.072284 6.481605 6.236174 6.970305 8.002138 4.452989 4.881014 9.585246 12.213380 1.803913 0.000000 2.979900 2.724482 2.130759 4.362928 4.141058 8.070446 5.872317 4.785452 5.761635 3.711606 5.167716 7.126648 6.222576 7.290415 6.537701 8.490950 3.588418 1.106767 7.850688 8.722550 3.347678 2.192857 4.569803 5.516295 5.832464 6.778012 4.407812 3.218944 5.986455 9.352715 4.424769 4.148533 0.000000 3.102750 3.591436 2.135968 4.533719 2.531937 6.437862 4.242595 3.708403 4.422556 3.057147 3.439841 5.423373 4.436577 5.497082 4.828660 6.689373 4.826570 1.107869 6.144393 6.950064 4.892431 2.189147 3.344025 4.645362 4.633199 5.455488 3.997295 2.366673 4.409488 7.559199 5.458459 5.440587 1.801984 0.000000 9.324785 10.140161 8.391938 10.449361 5.341824 6.354993 5.726155 7.854718 7.181070 8.341418 4.789419 5.366096 3.410225 3.892442 2.180067 3.453956 11.499998 7.607048 1.095166 2.175340 11.588589 7.422588 7.330637 8.808059 7.528660 7.687739 9.156934 7.613199 2.535138 4.365925 12.041731 12.032850 8.336259 6.721127 0.000000 10.044153 11.147807 9.296564 10.906229 6.350059 5.356013 5.730714 8.035543 7.170378 8.922625 5.369668 4.787621 3.893647 3.409820 3.454249 2.180132 12.534624 8.868872 2.175456 1.095122 12.770555 8.789428 7.517052 8.789523 7.687354 7.322041 9.690550 8.437073 4.365689 2.536069 12.887957 13.151342 9.740490 7.981631 2.491496 0.000000 3.865096 2.752894 3.750616 4.601222 6.765660 10.347553 8.255891 6.548305 7.773146 5.277379 7.786824 9.561749 8.962929 9.938743 9.359900 11.185968 2.185376 3.687572 10.676583 11.509011 1.104299 4.329641 6.518558 6.916049 7.745891 8.675015 5.564430 5.197009 8.806456 11.981072 3.108962 2.547168 2.830964 4.564864 11.161466 12.530795 0.000000 3.170527 2.816798 3.024407 3.381456 6.864890 9.755221 7.918749 5.934783 7.357438 4.949244 7.673652 9.111884 8.829186 9.612837 9.374392 10.829256 2.185282 3.625425 10.620382 11.281008 1.104168 4.147199 5.773851 6.104335 7.546375 8.125031 5.352266 5.176400 8.994870 11.515197 2.526517 3.111889 3.249231 4.612629 11.196495 12.279094 1.795794 0.000000 4.432373 3.457116 4.666224 4.567737 8.129238 11.209151 9.300359 7.251370 8.614992 6.074974 9.047857 10.573994 10.284074 11.121752 10.815444 12.387220 2.172475 5.072214 12.117019 12.836431 1.106406 5.670392 7.275777 7.358216 8.630954 9.383324 6.208472 6.284493 10.357825 13.092946 2.541854 2.539616 4.404155 5.989190 12.670245 13.858914 1.791225 1.789644 0.000000 4.361360 5.199421 2.650242 5.238145 4.490405 7.305093 5.619841 5.118874 6.019435 4.955364 4.921753 6.390275 5.376960 6.233475 5.507536 7.111026 6.010871 2.175232 6.473364 7.201624 5.519419 1.103406 4.275012 5.837518 6.580247 6.850970 6.010019 4.631607 5.190771 7.907584 6.491719 6.862919 3.106309 2.536439 6.894716 8.064126 5.272741 4.814762 6.466911 0.000000 4.291683 4.657604 2.663181 5.114457 5.547967 8.775103 6.928287 5.952221 7.062766 5.390777 6.242626 7.881757 6.910565 7.849671 7.035035 8.814368 5.090851 2.176007 8.091060 8.907634 4.234844 1.103249 5.295571 6.562673 7.472895 7.946914 6.298378 5.120757 6.561626 9.625862 5.673858 5.908257 2.532075 3.104804 8.454569 9.790938 3.887812 3.559485 5.059288 1.788267 0.000000 4.944760 5.202435 3.390725 6.117269 4.627566 8.367351 6.381945 6.035087 6.806907 5.481433 5.393288 7.308638 5.876163 7.007374 5.735069 7.908590 5.968344 2.170987 6.795536 7.795864 5.350547 1.106144 5.411913 6.877284 7.118971 7.781789 6.415974 4.879824 5.092019 8.837144 6.708895 6.611354 2.548809 2.531966 7.037531 8.669962 4.759879 4.926303 6.274072 1.794158 1.795748 0.000000 0.5190230 0.1193280 0.1046425 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= 255 255 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 12989 LenP2D= 39664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.69205923220 -1353.43976934268 0.252289889520 -1354.10799888272 -0.668229540036 -1354.22554662837 -0.117547745650 -1354.33987102505 -0.114324396681 -1354.34728973586 -0.007418710808 -1354.34947189741 -0.002182161550 -1354.34974202553 -0.000270128120 -1354.34977024576 -0.000028220230 -1354.34977433694 -0.000004091180 -1354.34987271652 -0.000098379582 -1354.34987639063 -0.000003674108 -1354.34987532962 0.000001061007 -1354.34987666671 -0.000001337085 -1354.34987669759 -0.000000030886 -1354.34987669855 -0.000000000953 -1354.34987669866 -0.000000000116 -1354.34987669873 -0.000000000065 -1354.34987670 18 1.349868746328e+03 -7.220581650093e+03 2.495070542195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 1.79004460e+00 6.40543762e-01 1.34709060e+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 42 15 8 8 8 8 8 7 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 0.070715660 0.071068332 0.011326856 -0.003638841 0.024033280 0.004212353 0.008028867 -0.021662631 0.016282167 -0.070394019 -0.074491599 -0.068556978 -0.042456293 0.047412790 0.041536119 0.007852297 -0.030583144 -0.071060674 -0.000634366 0.001234309 -0.000852094 0.001281826 -0.008881535 -0.013215190 0.009769548 0.000252073 -0.005269578 -0.000248870 0.008751446 0.006938944 0.047695659 -0.047526559 -0.047690362 -0.009914949 0.033473872 0.069850582 -0.008279716 -0.001093409 -0.019970250 -0.016402663 0.011616820 -0.000303451 0.004021851 0.002114957 0.015113347 0.012167186 -0.009830986 -0.002201483 -0.017366657 0.017602833 0.004304942 0.014110971 -0.004107149 0.014310406 -0.002580502 0.007431455 0.015856217 0.009835033 -0.010837155 -0.010117852 -0.002950392 -0.007039735 0.006131278 0.001574506 -0.002654738 0.005168389 0.000424517 0.004165433 -0.000291462 0.000669014 0.002048710 0.004835729 -0.000566525 -0.004389297 0.000547585 0.002800808 0.000547202 0.009283344 -0.004423696 -0.005116772 0.000315592 -0.006706257 -0.007086316 -0.001666719 -0.001472753 0.001767386 0.001794244 0.000338743 -0.001044357 -0.002291912 0.000872227 0.000295480 0.001510786 -0.005790465 -0.005407694 0.001682998 0.001721810 -0.000380317 -0.000927357 -0.003175673 0.003221077 0.005390852 0.001789446 -0.000636354 0.002035655 0.002146048 -0.001176191 0.001196877 0.001879096 0.004604754 0.002142408 0.001034513 -0.002726390 -0.002911489 -0.006398507 0.001272802 0.001255638 0.003003778 -0.001361083 -0.001938928 -0.004571462 0.001703875 0.000900349 0.004239201 0.003414526 0.005342122 0.074491599 0.021054268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1354.38807365059 -1354.38809829543 -0.000024644846 -1354.38809816103 0.000000134406 -1354.38809836884 -0.000000207817 -1354.38809839956 -0.000000030712 -1354.38809840504 -0.000000005482 -1354.38809840511 -0.000000000075 -1354.38809840521 -0.000000000096 -1354.38809840520 0.000000000005 -1354.38809841 9 1.348458836897e+03 -7.097208849794e+03 2.434370124703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.473788 -18.783281 -18.782919 -18.777507 -18.773021 -18.726281 -14.069509 -10.040749 -10.039102 -9.956224 -9.952121 -9.951797 -9.948144 -9.947653 -9.947262 -9.945953 -9.945950 -9.945589 -9.919832 -9.918960 -9.887257 -9.886205 -6.445121 -4.662380 -4.661573 -4.659296 -0.999097 -0.981806 -0.945730 -0.910509 -0.898524 -0.859716 -0.820354 -0.756924 -0.722456 -0.719395 -0.687847 -0.678004 -0.663202 -0.630028 -0.606886 -0.578521 -0.571131 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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|42 H 1S|2S 0.74229 1.22724 0.95503 1.02574 1.03885 0.31214 1.83190 1.82800 1.82900 0.16441 0.16592 0.16550 0.59172 0.53675 0.55041 0.27119 0.22114 0.24914 1.13245 0.85937 0.93741 0.95726 1.01257 1.11016 1.26944 0.29829 0.43673 0.51376 1.13247 0.85934 0.93828 0.96931 1.22076 1.13545 1.03027 0.44609 0.45195 0.32340 1.13272 0.85905 0.96420 1.01539 1.10334 1.10715 1.10258 0.45034 0.44442 0.45573 1.13252 0.85914 0.97394 0.86617 1.14962 1.02053 1.20368 0.33805 0.31889 0.36944 1.13255 0.85912 0.97999 0.85558 1.24032 1.06698 1.05848 0.41538 0.35463 0.23051 1.15927 0.83094 0.82828 0.71281 1.01238 1.07341 0.98276 0.20695 0.31508 0.11135 1.17428 0.81426 0.72298 0.62921 0.85805 0.88858 0.91617 0.05186 0.11907 0.15825 1.17430 0.81423 0.73229 0.65484 0.80281 0.94557 0.89133 0.03319 0.15901 0.14168 1.17421 0.81417 0.70855 0.80159 0.87843 0.90067 0.92339 0.17599 0.16901 0.25917 1.17454 0.81388 0.79259 0.23704 0.87310 0.78333 0.83144 0.10560 0.13175 0.13943 1.17455 0.81388 0.79365 0.23114 0.83781 0.76638 0.87968 0.17285 0.15586 0.08108 1.17431 0.81378 0.75105 0.49379 0.87034 0.82841 0.92508 0.01188 0.09147 -0.14198 1.17431 0.81378 0.75096 0.49189 0.89468 0.84213 0.88762 -0.00481 0.08001 -0.11555 1.17439 0.81402 0.75555 0.55953 0.87435 0.81056 0.92334 0.10769 0.19482 0.13791 1.17439 0.81402 0.75590 0.56147 0.87198 0.80861 0.92717 0.09730 0.18812 0.15193 1.17446 0.81425 0.74952 0.60004 0.66781 0.96477 0.93311 0.05683 0.18071 0.11357 1.17444 0.81421 0.74646 0.62416 0.90229 0.89450 0.77554 0.14020 0.11933 0.05067 1.17444 0.81415 0.75981 0.52489 0.87502 0.79672 0.92221 0.07977 0.13799 0.12361 1.17444 0.81415 0.75978 0.52542 0.89529 0.80745 0.89135 0.17422 0.18833 -0.02113 1.17424 0.81442 0.72857 0.67276 0.91839 0.92179 0.87622 0.20316 0.21037 0.13250 1.17424 0.81435 0.72738 0.67625 0.93113 0.89588 0.88690 0.23106 0.16601 0.15870 0.50881 0.25139 0.51024 0.23294 0.51162 0.25385 0.50769 0.23966 0.50525 0.21206 0.50026 0.18378 0.51080 0.21978 0.51048 0.21758 0.51087 0.25054 0.51530 0.26373 0.51396 0.26449 0.51426 0.24054 0.51396 0.24518 0.51389 0.24463 0.50928 0.27472 0.50790 0.24047 0.50702 0.27907 0.50866 0.26258 0.50867 0.26085 0.50737 0.28907 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 42 P O O O O O N 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 1.293609 -0.527437 -0.507322 -0.634914 -0.231987 -0.193542 -0.233215 -0.332691 -0.349256 -0.805170 0.117308 0.093120 0.181869 0.184973 -0.352180 -0.350892 -0.255064 -0.241797 -0.208623 -0.209294 -0.652421 -0.661896 0.239799 0.256817 0.234525 0.252652 0.282691 0.315958 0.269424 0.271940 0.238584 0.220976 0.221559 0.245201 0.240865 0.241476 0.215999 0.251637 0.213917 0.228761 0.230482 0.203563 0.00000 1.98977552e+00 7.07250150e-01 1.35557602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0575 1.7977 3.4455 6.3782 -122.3726 -141.8620 -136.2198 -18.4137 1.0226 -7.5412 11.1122 -8.3772 -2.7350 -18.4137 1.0226 -7.5412 171.2469 34.8759 74.4557 31.4283 24.4370 107.4038 1.4823 37.3928 4.8549 -5.9973 -8910.8380 -970.6350 -2404.1286 177.7154 422.9041 865.9569 -64.9998 665.2510 -132.6030 -1760.6183 -2076.4985 -571.1431 -56.2991 166.1759 317.8336 0 -1354.3880984 4.9E-9 1.648E-5 8.2616635,-6.2282399,-2.0334237,-13.6901477,0.7602652,-5.606725 C01 [X(C15H20N1O5P1)] 1.9897755 0.7072502 1.355576 @ -0.000063206 -0.000003332 -0.000099640 0.000022067 0.000002886 0.000007818 0.000028688 -0.000036130 0.000042784 0.000039875 0.000031173 0.000030492 -0.000026340 0.000027250 0.000016335 -0.000003780 -0.000007217 -0.000017228 0.000004054 0.000010972 -0.000011652 -0.000001119 -0.000007994 -0.000011176 0.000017192 -0.000007502 0.000019704 -0.000004193 0.000002572 0.000007544 0.000005187 -0.000021741 -0.000028236 0.000009264 -0.000005060 0.000004513 0.000013703 -0.000009798 -0.000016457 -0.000017866 0.000015789 0.000018789 -0.000008490 0.000009927 0.000001832 -0.000003141 -0.000006257 -0.000010502 -0.000048748 0.000009982 0.000009014 0.000022220 0.000003197 0.000030096 0.000009200 0.000001420 0.000002873 0.000007413 0.000001106 0.000003951 0.000017234 0.000008516 0.000009008 0.000004887 -0.000005284 -0.000007975 -0.000005633 -0.000003238 0.000000235 0.000000238 -0.000002217 0.000003961 -0.000005180 -0.000004317 -0.000001396 -0.000004078 0.000000316 0.000001581 -0.000006611 -0.000006436 -0.000003754 0.000000460 -0.000008850 -0.000005175 0.000003945 0.000003686 0.000001404 0.000005652 -0.000000477 0.000000812 0.000001598 -0.000005190 0.000001380 0.000004010 -0.000004903 -0.000003980 -0.000003782 0.000004043 0.000001677 -0.000007691 -0.000000765 -0.000003424 -0.000001927 0.000007018 0.000001409 0.000001711 0.000001192 -0.000006208 -0.000000924 -0.000000062 0.000000742 0.000000120 -0.000005519 -0.000000029 -0.000008014 -0.000002475 -0.000003004 0.000003251 0.000000773 0.000005105 -0.000004095 0.000002666 0.000002783 0.000002848 0.000010281 0.000003994 305.1379609999998 AuxInfo=1/0/N:21,22,17,18,19,20,8,15,16,9,10,13,14,11,12,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(17,18)(20,21)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,22.4/rA:42P4OOO1O1O1NCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s8;s5s7;s6s7;s11;s12s13;s13;s14;s2;s3;s15;s16s19;s17;s18;s8;s8;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000254241 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1379609999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,8,15,16,9,10,13,14,11,12,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(17,18)(20,21)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,22.4/rA:42P4OOO1O1O1NCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s8;s5s7;s6s7;s11;s12s13;s13;s14;s2;s3;s15;s16s19;s17;s18;s8;s8;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24102.inp" -scrdir="/scratch/" chk=000254241-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 000254241 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 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 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| 0.000176 0.000048 0.081972 0.026593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.160985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.9918373839 268 620 268 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 42 42 42 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 0 305.1379609999998 AuxInfo=1/0/N:21,22,17,18,19,20,8,15,16,9,10,13,14,11,12,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(17,18)(20,21)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,22.4/rA:42P4OOO1O1O1NCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s8;s5s7;s6s7;s11;s12s13;s13;s14;s2;s3;s15;s16s19;s17;s18;s8;s8;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746151 0.000000 1.746873 2.787514 0.000000 1.591567 2.819214 2.742132 0.000000 4.464894 5.072841 4.194371 5.804170 0.000000 6.796135 8.133838 6.917121 7.213907 4.713561 0.000000 5.004978 6.121374 5.073882 5.843064 2.383828 2.384131 0.000000 2.822279 4.179686 3.480969 3.382808 3.322382 4.043608 2.544616 0.000000 4.239621 5.350082 4.793901 4.907073 3.023587 2.949630 1.475946 1.555227 0.000000 1.865605 2.775571 2.890206 2.961358 3.207702 5.396296 3.479817 1.545344 2.576831 0.000000 5.069906 5.967983 4.806471 6.192850 1.259879 3.559664 1.420733 3.253776 2.580915 3.699073 0.000000 6.240252 7.481732 6.188865 6.902258 3.571163 1.254221 1.435616 3.650115 2.552280 4.817350 2.361734 0.000000 6.397816 7.354991 5.883364 7.457010 2.487740 3.585028 2.330690 4.539402 3.772217 5.151497 1.498444 2.361562 0.000000 6.989790 8.142059 6.611602 7.820530 3.590003 2.490922 2.337241 4.716321 3.761005 5.678469 2.365385 1.496347 1.415833 0.000000 7.270299 8.083888 6.516419 8.433665 3.188884 4.876303 3.707025 5.760433 5.111752 6.184778 2.630340 3.701915 1.402580 2.458359 0.000000 8.304875 9.494960 7.808376 9.078118 4.878327 3.201303 3.714887 6.041935 5.094136 7.060692 3.705828 2.628758 2.459366 1.402411 2.880997 0.000000 2.773715 1.491878 3.662063 3.188783 6.537435 9.466880 7.546691 5.445712 6.715238 4.149919 7.427090 8.875287 8.789574 9.560185 9.486531 10.897280 0.000000 2.807239 3.202018 1.493043 4.121080 3.624281 7.242899 5.150251 4.180874 5.170259 3.420195 4.478351 6.307561 5.448599 6.442500 5.812537 7.604507 4.192787 0.000000 8.544172 9.448072 7.725905 9.615241 4.578668 5.265043 4.689013 6.887499 6.156666 7.474753 3.863540 4.272223 2.413006 2.797414 1.419740 2.469851 10.837181 7.073446 0.000000 8.996432 10.073593 8.294560 9.899962 5.260621 4.589433 4.692266 7.005345 6.149657 7.847584 4.275814 3.861285 2.798665 2.412481 2.470178 1.419718 11.471730 7.865651 1.418030 0.000000 3.456765 2.507745 3.630894 3.848515 7.027714 10.186641 8.233114 6.264763 7.602778 5.072053 7.947709 9.513356 9.180350 10.032446 9.715782 11.300157 1.532436 4.000598 11.023028 11.742978 0.000000 4.076217 4.560132 2.412672 5.118405 4.524647 7.903794 5.994437 5.308461 6.261246 4.815007 5.212503 6.942932 5.843592 6.836965 5.948078 7.810788 5.300026 1.527033 7.037307 7.882788 4.719836 0.000000 2.935868 4.485993 3.033409 3.462018 3.281128 3.992420 2.580092 1.106204 2.182877 2.195046 3.105467 3.505003 4.191301 4.375428 5.330978 5.623286 5.701353 3.760435 6.392035 6.514256 6.269440 4.640199 0.000000 3.056886 4.481669 3.988705 3.081642 4.422839 4.336259 3.370355 1.104904 2.183436 2.174438 4.281160 4.247084 5.489450 5.473089 6.757532 6.729582 5.557094 4.952569 7.812002 7.800249 6.463699 6.051562 1.768501 0.000000 4.447469 5.226040 5.198915 5.262315 3.045118 3.693082 2.109482 2.200426 1.106091 2.603484 2.883303 3.254822 4.172487 4.334076 5.425700 5.676822 6.617942 5.426353 6.547146 6.651325 7.632405 6.661541 3.041692 2.793841 0.000000 4.983800 6.187453 5.623803 5.367717 4.053290 2.424957 2.057581 2.198922 1.103999 3.439377 3.410821 2.535572 4.348068 3.973591 5.742856 5.160491 7.472884 6.150299 6.618517 6.378226 8.411776 7.183635 2.767036 2.332194 1.787804 0.000000 2.416564 2.848934 3.799325 3.262047 3.925545 5.850226 4.073680 2.200541 2.921940 1.104228 4.422984 5.394972 5.908201 6.373985 6.979350 7.767805 4.111802 4.324230 8.274803 8.613833 5.295232 5.784184 3.109703 2.477502 2.609027 3.629345 0.000000 2.446387 2.958844 2.972143 3.834938 2.329202 5.504580 3.290741 2.198877 2.778682 1.102417 3.105632 4.710101 4.569181 5.328750 5.457221 6.713461 4.443502 2.982863 6.814263 7.345863 5.225235 4.402473 2.621417 3.097212 2.641984 3.820844 1.791886 0.000000 7.137185 7.753328 6.298549 8.427446 3.045063 5.761751 4.241683 6.012155 5.516920 6.169079 2.936091 4.536001 2.177165 3.451842 1.094417 3.975369 9.123365 5.377004 2.200613 3.468786 9.269811 5.470789 5.607750 7.072066 5.710262 6.294797 6.963208 5.310726 0.000000 8.903398 10.185249 8.497956 9.531623 5.766066 3.062929 4.252755 6.478807 5.487060 7.645598 4.539300 2.934910 3.452321 2.176732 3.975303 1.094359 11.567600 8.438082 3.468824 2.201072 12.020454 8.660747 6.087972 7.023561 6.123946 5.332767 8.302331 7.422483 5.069639 0.000000 2.860211 2.124081 3.995612 2.699368 7.046887 9.455026 7.732064 5.417280 6.763257 4.302484 7.805396 8.998055 9.184274 9.815797 9.995915 11.149669 1.106719 4.840376 11.314243 11.833108 2.189711 5.919136 5.710805 5.306345 6.734832 7.387269 4.175393 4.842676 9.736529 11.734531 0.000000 3.630853 2.049766 4.591630 4.137096 6.969897 10.082709 8.095287 6.098986 7.228413 4.690699 7.936696 9.472324 9.334412 10.156174 10.004892 11.518268 1.102764 4.909958 11.390234 12.073619 2.195861 6.072284 6.481605 6.236173 6.970304 8.002137 4.452988 4.881014 9.585245 12.213379 1.803914 0.000000 2.979900 2.724482 2.130760 4.362927 4.141058 8.070445 5.872317 4.785452 5.761635 3.711606 5.167716 7.126648 6.222576 7.290415 6.537701 8.490950 3.588418 1.106767 7.850688 8.722550 3.347677 2.192857 4.569803 5.516294 5.832464 6.778011 4.407812 3.218944 5.986455 9.352715 4.424769 4.148533 0.000000 3.102750 3.591436 2.135969 4.533719 2.531936 6.437862 4.242595 3.708403 4.422556 3.057148 3.439841 5.423373 4.436576 5.497083 4.828660 6.689374 4.826570 1.107869 6.144392 6.950064 4.892431 2.189146 3.344025 4.645362 4.633199 5.455488 3.997295 2.366673 4.409488 7.559199 5.458459 5.440587 1.801984 0.000000 9.324785 10.140161 8.391938 10.449361 5.341823 6.354993 5.726155 7.854717 7.181069 8.341418 4.789419 5.366096 3.410225 3.892442 2.180067 3.453956 11.499998 7.607048 1.095166 2.175340 11.588589 7.422588 7.330637 8.808059 7.528660 7.687738 9.156935 7.613199 2.535137 4.365925 12.041731 12.032850 8.336260 6.721127 0.000000 10.044153 11.147807 9.296564 10.906229 6.350059 5.356013 5.730714 8.035543 7.170378 8.922625 5.369668 4.787621 3.893647 3.409820 3.454249 2.180131 12.534625 8.868872 2.175457 1.095122 12.770556 8.789429 7.517053 8.789523 7.687354 7.322041 9.690550 8.437073 4.365689 2.536069 12.887958 13.151342 9.740490 7.981631 2.491496 0.000000 3.865096 2.752894 3.750616 4.601221 6.765660 10.347552 8.255890 6.548304 7.773146 5.277379 7.786824 9.561749 8.962929 9.938744 9.359900 11.185968 2.185376 3.687572 10.676583 11.509010 1.104299 4.329641 6.518558 6.916049 7.745891 8.675015 5.564430 5.197009 8.806456 11.981071 3.108962 2.547168 2.830964 4.564864 11.161466 12.530795 0.000000 3.170527 2.816797 3.024406 3.381456 6.864889 9.755220 7.918748 5.934783 7.357438 4.949245 7.673652 9.111884 8.829186 9.612837 9.374391 10.829256 2.185282 3.625424 10.620381 11.281007 1.104168 4.147199 5.773850 6.104334 7.546375 8.125031 5.352266 5.176399 8.994870 11.515197 2.526517 3.111889 3.249231 4.612629 11.196495 12.279095 1.795793 0.000000 4.432373 3.457115 4.666223 4.567737 8.129237 11.209151 9.300359 7.251370 8.614992 6.074974 9.047857 10.573993 10.284074 11.121752 10.815443 12.387220 2.172475 5.072213 12.117018 12.836430 1.106406 5.670392 7.275776 7.358215 8.630954 9.383324 6.208472 6.284493 10.357825 13.092945 2.541854 2.539616 4.404155 5.989190 12.670244 13.858914 1.791224 1.789644 0.000000 4.361360 5.199421 2.650242 5.238144 4.490405 7.305093 5.619842 5.118874 6.019435 4.955365 4.921754 6.390275 5.376960 6.233475 5.507536 7.111027 6.010871 2.175232 6.473364 7.201624 5.519419 1.103406 4.275012 5.837518 6.580247 6.850970 6.010019 4.631607 5.190771 7.907584 6.491719 6.862919 3.106310 2.536439 6.894716 8.064126 5.272740 4.814761 6.466911 0.000000 4.291683 4.657604 2.663181 5.114457 5.547966 8.775102 6.928287 5.952221 7.062766 5.390777 6.242626 7.881757 6.910565 7.849671 7.035035 8.814369 5.090851 2.176007 8.091059 8.907633 4.234844 1.103249 5.295570 6.562673 7.472894 7.946914 6.298379 5.120757 6.561625 9.625862 5.673858 5.908257 2.532075 3.104804 8.454569 9.790938 3.887812 3.559485 5.059288 1.788267 0.000000 4.944760 5.202435 3.390725 6.117269 4.627565 8.367351 6.381945 6.035086 6.806907 5.481433 5.393289 7.308638 5.876162 7.007374 5.735069 7.908590 5.968344 2.170987 6.795535 7.795863 5.350547 1.106145 5.411913 6.877284 7.118970 7.781789 6.415974 4.879824 5.092019 8.837144 6.708895 6.611354 2.548810 2.531966 7.037531 8.669962 4.759879 4.926303 6.274072 1.794158 1.795748 0.000000 C15H20NO5P 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 0 305.1379609999998 AuxInfo=1/0/N:21,22,17,18,19,20,8,15,16,9,10,13,14,11,12,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(17,18)(20,21)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,22.4/rA:42P4OOO1O1O1NCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s8;s5s7;s6s7;s11;s12s13;s13;s14;s2;s3;s15;s16s19;s17;s18;s8;s8;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5190231 0.1193280 0.1046425 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= 15576 NPrTT= 78336 LenC2= 12989 LenP2D= 39664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.71648138220 -1352.93890558555 0.777575796642 -1353.86873075131 -0.929825165753 -1354.09084878477 -0.222118033467 -1354.31339401639 -0.222545231617 -1354.37633211897 -0.062938102578 -1354.38432393818 -0.007991819208 -1354.38726008208 -0.002936143905 -1354.38786344336 -0.000603361280 -1354.38791173031 -0.000048286952 -1354.38804438870 -0.000132658382 -1354.38804505633 -0.000000667630 -1354.38804529189 -0.000000235562 -1354.38804869167 -0.000003399778 -1354.38804934736 -0.000000655689 -1354.38804935743 -0.000000010070 -1354.38804935864 -0.000000001212 -1354.38804935876 -0.000000000127 -1354.38804935878 -0.000000000013 -1354.38804936 19 1.348458879907e+03 -7.097209149660e+03 2.434370383011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 720000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.71D+02 1.07D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.83D+02 2.98D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.45D-01 8.84D-02. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.19D-04 1.63D-03. 86 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.55D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.06D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.57D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.138 -16.465 220.932 26.407 16.010 140.449 430.741 -9.618 455.071 78.156 86.388 290.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5375.300S 2018-02-14T13:15:58.000+01:00 -76.47377 -18.78329 -18.78292 -18.77750 -18.77301 -18.72625 -14.06951 -10.04076 -10.03910 -9.95622 -9.95213 -9.95180 -9.94815 -9.94766 -9.94727 -9.94596 -9.94595 -9.94559 -9.91983 -9.91896 -9.88726 -9.88621 -6.44511 -4.66237 -4.66156 -4.65928 -0.99910 -0.98181 -0.94572 -0.91050 -0.89853 -0.85970 -0.82036 -0.75692 -0.72245 -0.71940 -0.68785 -0.67800 -0.66320 -0.63003 -0.60689 -0.57852 -0.57113 -0.55816 -0.55451 -0.52645 -0.50277 -0.48487 -0.46949 -0.45430 -0.44883 -0.44335 -0.43175 -0.42539 -0.42145 -0.41887 -0.41097 -0.39997 -0.39639 -0.39302 -0.38777 -0.37609 -0.37127 -0.36858 -0.35796 -0.35537 -0.34977 -0.34373 -0.34145 -0.33864 -0.33295 -0.32735 -0.32123 -0.31616 -0.31134 -0.29059 -0.27130 -0.26879 -0.26589 -0.25702 -0.25079 -0.24036 -0.23752 -0.23381 -0.22467 -0.21901 -0.13438 -0.08841 -0.03244 -0.02124 0.00039 0.01678 0.04422 0.06015 0.07336 0.07627 0.07820 0.08772 0.09079 0.09308 0.10172 0.10636 0.10733 0.11040 0.11385 0.11870 0.12029 0.12403 0.13302 0.13975 0.14427 0.15372 0.15839 0.16236 0.16916 0.17550 0.17718 0.17826 0.18251 0.18823 0.19115 0.19369 0.20238 0.20781 0.20969 0.21372 0.22305 0.23496 0.23917 0.24493 0.25338 0.25545 0.26013 0.26213 0.27176 0.27720 0.27927 0.28376 0.28833 0.29233 0.29795 0.30154 0.30855 0.31270 0.31624 0.31918 0.32719 0.33297 0.33715 0.34135 0.34822 0.35225 0.35439 0.36438 0.36555 0.38358 0.39569 0.39893 0.40359 0.40996 0.41832 0.42458 0.42951 0.43612 0.44123 0.44389 0.46445 0.47702 0.48592 0.48930 0.50864 0.52058 0.52768 0.53451 0.54464 0.56901 0.58743 0.59060 0.60731 0.62967 0.64068 0.65067 0.66166 0.67280 0.68676 0.71570 0.74590 0.75609 0.76327 0.77266 0.78029 0.78621 0.80198 0.80299 0.81515 0.83059 0.85277 0.86822 0.88222 0.89084 0.89585 0.90610 0.91004 0.91813 0.93085 0.95669 0.96931 0.97403 0.98695 0.99396 1.00718 1.02444 1.03862 1.05344 1.06776 1.07255 1.08092 1.08256 1.08956 1.09256 1.10490 1.11538 1.12157 1.13828 1.14574 1.15145 1.17563 1.18041 1.21768 1.25367 1.25535 1.27250 1.29743 1.33372 1.39444 1.42888 1.45408 1.54321 1.57425 1.66327 1.73934 1.74620 4.68681 4.75335 4.82269 6.29826 22.23266 22.45596 22.48176 22.50133 22.51398 22.53237 22.54897 22.55440 22.59901 22.61974 22.62923 22.64943 22.65362 22.66125 22.75862 31.47671 41.46461 41.50279 41.51859 41.54899 41.55656 166.66956 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 42 P O O O O O N 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 1.293936 -0.527502 -0.507304 -0.635087 -0.231935 -0.193544 -0.233112 -0.332666 -0.349302 -0.805314 0.117204 0.093092 0.181857 0.184921 -0.352153 -0.350866 -0.254957 -0.241994 -0.208667 -0.209276 -0.652475 -0.661854 0.239798 0.256816 0.234523 0.252693 0.282688 0.315977 0.269444 0.271923 0.238545 0.220976 0.221627 0.245291 0.240886 0.241465 0.215989 0.251660 0.213929 0.228759 0.230457 0.203553 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 P O O O O O N C C C C C C C C C C C C C C C 1.293936 -0.527502 -0.507304 -0.635087 -0.231935 -0.193544 -0.233112 0.163948 0.137914 -0.206649 0.117204 0.093092 0.181857 0.184921 -0.082710 -0.078943 0.204564 0.224925 0.032219 0.032189 0.029104 0.000915 0.00000 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