Gaussian 09 GINC-KIMIK2028 CBGUSER 000292294 EM64L-G09RevD.01 10-Apr-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 318.2182999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25754.inp" -scrdir="/scratch/" chk=000292294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292294 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 11 18 38 14 20 40 11 12 17 7 8 9 10 14 11 13 12 15 16 19 26 16 27 18 18 28 29 20 30 31 21 22 32 33 23 34 24 35 25 36 25 37 39 1.2218 1.3668 1.0119 1.2165 1.424 0.9989 1.437 1.3925 1.4908 1.4272 1.4109 1.452 1.4024 1.4761 1.4646 1.4151 1.3749 1.4541 1.415 1.4843 1.0981 1.3817 1.0968 1.506 1.3481 1.0891 1.0916 1.5415 1.1215 1.1094 1.4025 1.4025 1.1076 1.1054 1.3975 1.0886 1.3975 1.0886 1.3987 1.089 1.3987 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 11 11 12 7 7 8 6 6 10 6 6 11 6 6 12 7 7 16 1 1 5 5 5 9 8 8 16 3 3 7 9 9 18 10 10 13 5 5 5 20 20 30 2 2 14 10 10 21 4 4 4 17 17 32 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 40 12 17 17 8 9 9 10 14 14 11 13 13 12 15 15 16 19 19 5 8 8 9 26 26 16 27 27 7 18 18 18 28 28 13 29 29 20 30 31 30 31 31 14 15 15 21 22 22 17 32 33 32 33 33 23 34 34 24 35 35 25 36 36 25 37 37 24 39 39 109.899 110.1713 121.8723 118.6984 119.4251 119.5505 121.8945 118.555 119.4017 118.9949 121.6033 121.7463 120.088 118.1652 120.0953 119.3367 120.5677 120.2663 122.7325 117.0012 118.2322 125.8433 115.9244 121.7649 116.9853 121.2493 120.1429 118.6852 121.1719 126.4782 117.4404 116.0814 119.5528 119.2568 121.1904 120.5504 119.0141 120.4355 111.8837 108.4904 110.0634 108.4744 111.1565 106.5799 116.1043 119.7579 124.1378 119.8294 119.8277 120.3194 110.4292 103.0398 109.5343 111.4697 112.5067 109.4401 119.6358 120.1678 120.1935 119.6361 120.1695 120.1915 120.1842 119.8099 120.0052 120.1838 119.8098 120.0057 120.0405 119.9794 119.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 38 38 40 40 40 12 12 17 17 11 11 17 17 11 11 11 12 12 12 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 10 10 6 6 13 13 6 6 11 11 6 6 15 15 6 6 12 12 7 7 19 19 7 7 16 16 8 8 27 27 3 3 7 7 9 9 28 28 5 5 5 30 30 30 31 31 31 10 10 22 22 10 10 21 21 19 19 34 34 19 19 35 35 21 21 36 36 22 22 37 37 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 15 17 32 33 1 8 1 8 9 26 9 26 20 30 31 20 30 31 10 14 10 14 11 13 11 13 12 15 12 15 16 19 16 19 3 18 3 18 1 5 1 5 16 27 16 27 5 26 5 26 18 28 18 28 13 29 13 29 21 22 21 22 10 29 10 29 2 15 2 15 2 14 2 14 4 32 33 4 32 33 4 32 33 23 34 23 34 24 35 24 35 25 36 25 36 25 37 25 37 24 39 24 39 23 39 23 39 0.1067 -179.8815 56.2046 175.3599 -68.2381 177.3873 -2.4697 -1.8571 178.2859 1.6092 -178.6539 -179.1518 0.5851 72.3623 -47.2677 -163.5286 -106.901 133.469 17.2081 0.1382 -179.8242 -179.8765 0.1611 179.6641 -0.0909 -0.3216 179.9233 179.3402 -0.464 -0.6744 179.5214 -0.073 179.946 179.8884 -0.0927 -179.8509 0.1923 0.1876 -179.7692 -178.0193 1.8253 1.7403 -178.4151 -0.0234 179.9805 -179.7871 0.2167 0.0529 -179.6728 179.8547 0.129 0.3895 -179.6446 -179.4138 0.5521 -0.0417 179.9917 179.9403 -0.0262 -90.7727 90.9848 89.2457 -88.9968 0.0904 -179.9435 -179.9136 0.0525 -0.2181 179.7695 179.7427 -0.2696 179.9632 -0.024 -0.0019 -179.9892 -100.9269 145.1682 21.7952 18.7125 -95.1924 141.4346 135.578 21.6732 -101.6999 -178.2527 2.3651 -0.0189 -179.4011 178.2549 -2.357 0.021 179.4092 0.0606 -179.6289 179.4426 -0.2469 -0.0648 179.6284 -179.4529 0.2404 -0.1045 -179.7984 179.5843 -0.1095 0.1067 179.8005 -179.5859 0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13688 LenP2D= 43466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00489 0.00538 0.00853 0.01252 0.01298 0.01465 0.01601 0.01631 0.01672 0.01705 0.01728 0.01854 0.01864 0.01957 0.01972 0.02025 0.02054 0.02067 0.02090 0.02095 0.02109 0.02111 0.02115 0.02122 0.02151 0.02162 0.02197 0.02238 0.02336 0.02609 0.04146 0.04353 0.04799 0.05283 0.05798 0.05986 0.09929 0.11464 0.13462 0.14625 0.15354 0.15686 0.15942 0.15983 0.15997 0.16002 0.16010 0.16030 0.16086 0.16654 0.20132 0.20722 0.21634 0.21873 0.22020 0.22133 0.22634 0.22909 0.23262 0.23531 0.23771 0.23862 0.24674 0.24776 0.25076 0.25170 0.25468 0.26484 0.27763 0.28962 0.30531 0.31530 0.32446 0.32610 0.32772 0.33041 0.33353 0.33922 0.33972 0.34121 0.34633 0.34931 0.34933 0.34953 0.34962 0.34981 0.35193 0.35519 0.36010 0.37018 0.37565 0.38383 0.40299 0.41069 0.41601 0.41848 0.42461 0.43246 0.44245 0.44989 0.45428 0.45705 0.45898 0.46180 0.46650 0.47637 0.48788 0.51528 0.51856 0.54363 0.60308 0.70926 0.78968 RFO step: Lambda=-1.17488087D-08. 1 2 0.00033676 0.00000005 0.00000009 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.41755 2.61328 1.90549 2.43475 2.74317 1.89576 2.68510 2.61711 2.82672 2.72553 2.70120 2.74712 2.71079 2.80237 2.78069 2.67689 2.63572 2.73030 2.69633 2.82583 2.06643 2.64645 2.06815 2.80788 2.59881 2.06843 2.06821 2.93720 2.08885 2.08520 2.68335 2.68430 2.08650 2.10313 2.66200 2.06846 2.66884 2.07198 2.67534 2.07008 2.66999 2.07025 2.07054 1.84111 1.85970 2.12365 2.06607 2.09344 2.10154 2.11611 2.06549 2.08161 2.05552 2.14418 2.12856 2.08681 2.06772 2.06864 2.10347 2.11105 2.06923 2.18739 2.02598 2.09634 2.16120 2.02564 2.15310 2.02213 2.10796 2.09442 2.06660 2.12199 2.19948 2.02258 2.06099 2.08187 2.10275 2.09833 2.13132 2.06210 2.08893 2.00268 1.89610 1.85403 1.88516 1.92853 1.89485 1.99723 2.14036 2.14558 2.12115 2.08574 2.07245 1.97170 1.84074 1.96125 1.89434 1.90567 1.88626 2.10388 2.08845 2.09085 2.10699 2.08576 2.08997 2.10032 2.08781 2.09504 2.09511 2.09030 2.09778 2.08730 2.09742 2.09846 -0.01949 3.11559 0.84100 2.90740 -1.32474 3.08746 -0.04946 -0.06018 3.08608 0.02801 -3.11471 -3.10744 0.03303 1.14397 -0.96758 -3.00308 -2.00357 2.16807 0.13257 0.02533 -3.05233 -3.12661 0.07892 -3.13812 0.01882 0.01351 -3.11273 3.11506 -0.03291 -0.03667 3.09855 -0.05476 3.04878 3.01948 -0.16015 3.05024 -0.07287 -0.02496 3.13511 -3.10808 0.02865 0.01832 -3.12813 -0.03265 3.12885 3.12377 0.00207 0.01729 -3.12313 -3.11790 0.02487 -0.02090 -3.13913 3.11416 -0.00407 0.04219 3.13980 -3.06485 0.03276 -0.95797 2.27892 2.14642 -0.89988 0.00195 -3.09500 3.12300 0.02604 0.03228 -3.10278 -3.12593 0.02219 -3.10927 0.02526 0.00902 -3.13964 -1.63282 2.61546 0.56310 0.48473 -1.55018 2.68064 2.55504 0.52013 -1.53223 -3.04965 0.08859 -0.00265 3.13559 3.07120 -0.10342 0.02224 3.13080 -0.01380 3.13429 3.13115 -0.00394 -0.02540 3.11745 -3.13389 0.00896 0.01080 -3.12947 -3.13732 0.00560 0.00868 -3.13424 -3.13417 0.00609 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00010 -0.00007 -0.00001 -0.00008 0.00005 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00023 -0.00007 -0.00019 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00005 -0.00018 0.00010 -0.00003 -0.00015 -0.00001 -0.00008 0.00006 0.00014 0.00008 0.00013 0.00021 0.00014 0.00020 0.00015 0.00008 0.00014 0.00010 0.00014 -0.00006 -0.00002 -0.00005 -0.00010 0.00010 0.00005 -0.00001 0.00005 -0.00004 0.00001 -0.00008 0.00001 -0.00003 0.00007 0.00003 -0.00005 -0.00003 -0.00011 0.00002 0.00010 -0.00008 0.00000 0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00008 -0.00007 -0.00001 -0.00002 0.00010 -0.00007 -0.00005 0.00007 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00014 0.00028 -0.00039 -0.00040 -0.00042 -0.00011 -0.00009 -0.00005 -0.00003 0.00015 0.00015 0.00009 0.00009 0.00038 0.00032 0.00035 0.00044 0.00038 0.00041 -0.00012 -0.00013 -0.00017 -0.00018 0.00006 0.00007 0.00011 0.00012 -0.00001 0.00003 -0.00006 -0.00002 0.00010 0.00020 0.00011 0.00021 0.00032 0.00024 0.00032 0.00023 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00004 -0.00007 -0.00007 -0.00011 -0.00011 0.00006 -0.00003 0.00009 0.00001 -0.00003 0.00002 -0.00012 -0.00007 -0.00048 -0.00037 -0.00039 -0.00027 -0.00002 -0.00008 0.00003 -0.00003 -0.00010 -0.00024 -0.00002 -0.00017 -0.00014 0.00002 -0.00005 0.00010 0.00009 0.00001 0.00005 0.00015 0.00006 0.00011 0.00010 0.00001 0.00005 0.00009 0.00013 -0.00002 0.00002 -0.00005 -0.00011 0.00006 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00006 0.00000 -0.00005 -0.00003 -0.00009 0.00003 0.00008 -0.00003 0.00002 2.41762 2.61326 1.90548 2.43477 2.74315 1.89578 2.68509 2.61710 2.82673 2.72555 2.70119 2.74712 2.71076 2.80236 2.78072 2.67691 2.63573 2.73029 2.69634 2.82584 2.06643 2.64645 2.06814 2.80786 2.59882 2.06843 2.06821 2.93715 2.08886 2.08519 2.68331 2.68433 2.08652 2.10312 2.66201 2.06845 2.66884 2.07197 2.67532 2.07008 2.66999 2.07025 2.07054 1.84109 1.85973 2.12366 2.06605 2.09346 2.10154 2.11611 2.06550 2.08163 2.05551 2.14418 2.12856 2.08680 2.06773 2.06863 2.10349 2.11104 2.06922 2.18748 2.02591 2.09635 2.16120 2.02563 2.15311 2.02211 2.10797 2.09443 2.06661 2.12197 2.19946 2.02256 2.06103 2.08186 2.10278 2.09831 2.13132 2.06211 2.08893 2.00273 1.89611 1.85403 1.88518 1.92849 1.89482 1.99723 2.14038 2.14556 2.12122 2.08567 2.07244 1.97169 1.84085 1.96119 1.89429 1.90574 1.88622 2.10389 2.08845 2.09084 2.10699 2.08578 2.08995 2.10034 2.08781 2.09502 2.09511 2.09027 2.09781 2.08729 2.09739 2.09850 -0.01936 3.11587 0.84061 2.90701 -1.32516 3.08735 -0.04956 -0.06023 3.08605 0.02816 -3.11456 -3.10735 0.03312 1.14435 -0.96727 -3.00273 -2.00313 2.16844 0.13298 0.02520 -3.05246 -3.12678 0.07874 -3.13807 0.01889 0.01363 -3.11261 3.11505 -0.03288 -0.03673 3.09852 -0.05466 3.04898 3.01959 -0.15995 3.05056 -0.07263 -0.02464 3.13535 -3.10809 0.02862 0.01830 -3.12817 -0.03264 3.12880 3.12378 0.00204 0.01722 -3.12320 -3.11800 0.02476 -0.02084 -3.13916 3.11425 -0.00406 0.04215 3.13982 -3.06497 0.03270 -0.95845 2.27855 2.14603 -0.90015 0.00193 -3.09508 3.12303 0.02602 0.03218 -3.10302 -3.12595 0.02203 -3.10941 0.02528 0.00897 -3.13953 -1.63272 2.61547 0.56315 0.48488 -1.55012 2.68075 2.55514 0.52014 -1.53218 -3.04955 0.08872 -0.00267 3.13561 3.07115 -0.10354 0.02229 3.13080 -0.01381 3.13432 3.13110 -0.00395 -0.02546 3.11744 -3.13388 0.00902 0.01080 -3.12952 -3.13736 0.00551 0.00871 -3.13416 -3.13420 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001396 0.000337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717595e-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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 11 18 38 14 20 40 11 12 17 7 8 9 10 14 11 13 12 15 16 19 26 16 27 18 18 28 29 20 30 31 21 22 32 33 23 34 24 35 25 36 25 37 39 1.2793 1.3829 1.0083 1.2884 1.4516 1.0032 1.4209 1.3849 1.4958 1.4423 1.4294 1.4537 1.4345 1.483 1.4715 1.4166 1.3948 1.4448 1.4268 1.4954 1.0935 1.4004 1.0944 1.4859 1.3752 1.0946 1.0945 1.5543 1.1054 1.1034 1.42 1.4205 1.1041 1.1129 1.4087 1.0946 1.4123 1.0964 1.4157 1.0954 1.4129 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 11 11 12 7 7 8 6 6 10 6 6 11 6 6 12 7 7 16 1 1 5 5 5 9 8 8 16 3 3 7 9 9 18 10 10 13 5 5 5 20 20 30 2 2 14 10 10 21 4 4 4 17 17 32 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 40 12 17 17 8 9 9 10 14 14 11 13 13 12 15 15 16 19 19 5 8 8 9 26 26 16 27 27 7 18 18 18 28 28 13 29 29 20 30 31 30 31 31 14 15 15 21 22 22 17 32 33 32 33 33 23 34 34 24 35 35 25 36 36 25 37 37 24 39 39 105.4876 106.5528 121.6763 118.3773 119.9454 120.4095 121.2443 118.3436 119.2673 117.7727 122.8523 121.9576 119.5652 118.4716 118.5245 120.5202 120.9542 118.5581 125.3284 116.0804 120.1112 123.8274 116.0608 123.3635 115.8593 120.7772 120.0014 118.4077 121.5808 126.0207 115.8854 118.0861 119.2823 120.4788 120.2253 122.1156 118.1496 119.6871 114.7453 108.6387 106.228 108.012 110.4965 108.5671 114.4329 122.6336 122.9324 121.5327 119.5042 118.7428 112.9702 105.4668 112.3714 108.5376 109.1866 108.0748 120.5435 119.6591 119.7971 120.7214 119.505 119.7467 120.3395 119.6227 120.0368 120.0411 119.7652 120.1937 119.5937 120.1733 120.2329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 38 38 40 40 40 12 12 17 17 11 11 17 17 11 11 11 12 12 12 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 10 10 6 6 13 13 6 6 11 11 6 6 15 15 6 6 12 12 7 7 19 19 7 7 16 16 8 8 27 27 3 3 7 7 9 9 28 28 5 5 5 30 30 30 31 31 31 10 10 22 22 10 10 21 21 19 19 34 34 19 19 35 35 21 21 36 36 22 22 37 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 18 20 20 20 11 11 11 11 12 12 12 12 17 17 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 15 17 32 33 1 8 1 8 9 26 9 26 20 30 31 20 30 31 10 14 10 14 11 13 11 13 12 15 12 15 16 19 16 19 3 18 3 18 1 5 1 5 16 27 16 27 5 26 5 26 18 28 18 28 13 29 13 29 21 22 21 22 10 29 10 29 2 15 2 15 2 14 2 14 4 32 33 4 32 33 4 32 33 23 34 23 34 24 35 24 35 25 36 25 36 25 37 25 37 24 39 24 39 23 39 23 -1.1169 178.51 48.1856 166.5818 -75.9017 176.8986 -2.8341 -3.4482 176.8192 1.6047 -178.4595 -178.0433 1.8925 65.5446 -55.4384 -172.0638 -114.7959 124.2211 7.5957 1.451 -174.8858 -179.1415 4.5216 -179.8013 1.0784 0.7743 -178.346 178.4797 -1.8857 -2.1009 177.5337 -3.1378 174.6824 173.0037 -9.1761 174.7657 -4.1753 -1.4302 179.6288 -178.0799 1.6417 1.0497 -179.2287 -1.8705 179.2697 178.9786 0.1188 0.9905 -178.9423 -178.6424 1.4248 -1.1975 -179.8588 178.4281 -0.2332 2.4172 179.8973 -175.6028 1.8773 -54.8878 130.5725 122.9805 -51.5592 0.1118 -177.3306 178.9346 1.4921 1.8494 -177.7763 -179.1027 1.2716 -178.148 1.4473 0.5168 -179.8879 -93.5535 149.8548 32.2631 27.773 -88.8187 153.5896 146.3931 29.8014 -87.7903 -174.7318 5.076 -0.1517 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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 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 0 318.2182999999998 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AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.803186 0.000000 7.364571 2.622546 0.000000 2.724143 9.382260 9.486935 0.000000 2.340822 6.145071 6.440106 3.376755 0.000000 3.717733 4.236285 3.721131 5.831890 2.853219 0.000000 4.919653 3.766524 2.471108 7.187107 4.295376 1.442288 0.000000 2.428542 5.663673 4.947404 4.835037 2.453828 1.429412 2.492089 0.000000 4.176594 3.724732 4.171144 5.733304 2.447027 1.453712 2.523591 2.475793 0.000000 5.141385 4.973502 3.023338 7.643636 5.147271 2.482116 1.434487 2.867356 3.823224 0.000000 1.279312 6.536197 6.245344 3.427615 1.420892 2.536737 3.852965 1.471478 2.898630 4.338197 0.000000 3.605889 4.888468 5.565438 4.640069 1.384913 2.448495 3.777309 2.798946 1.394763 4.929898 2.450224 0.000000 2.864860 6.504856 5.223696 5.489888 3.746592 2.459268 2.858530 1.416551 3.774996 2.474210 2.481783 4.215415 0.000000 6.206184 2.412470 1.288412 8.260219 5.160666 2.504515 1.482951 3.824269 2.889903 2.562203 5.039607 4.284304 4.336632 0.000000 5.619578 2.419668 3.628688 7.026889 3.761114 2.516753 2.935853 3.804589 1.444812 4.369883 4.342602 2.471005 4.974481 2.514132 0.000000 4.264622 6.210452 4.436040 6.870374 4.893265 2.822542 2.459786 2.439618 4.275695 1.426838 3.771451 5.069560 1.400443 3.841147 5.183197 0.000000 2.782475 7.380489 7.898850 2.506804 1.495835 4.348225 5.790070 3.830449 3.802254 6.611043 2.505351 2.494733 4.985431 6.613686 4.961472 6.240359 0.000000 6.435659 1.382890 2.353584 8.123310 4.879935 2.856316 2.545921 4.283189 2.433606 3.885300 5.174183 3.711382 5.169631 1.485865 1.375233 5.000054 6.196477 0.000000 6.574567 5.380470 2.925918 9.111901 6.628026 3.892815 2.602825 4.355637 5.122531 1.495363 5.823860 6.326786 3.793363 3.110031 5.395162 2.479517 8.096784 4.588875 0.000000 3.034737 8.335919 8.766619 1.451621 2.569003 5.225874 6.634701 4.540915 4.811596 7.339616 3.171224 3.592537 5.511191 7.512326 5.967933 6.821567 1.554300 7.159209 8.830918 0.000000 7.497891 5.291893 2.875021 10.064809 7.344812 4.592853 3.258005 5.237373 5.641773 2.544288 6.675027 6.903126 4.829329 3.346986 5.683879 3.606331 8.806678 4.729172 1.419968 9.715020 0.000000 7.227012 6.422301 3.891533 9.715025 7.552225 4.928103 3.731927 5.195245 6.205451 2.519135 6.625343 7.359017 4.393036 4.230595 6.520219 3.027475 8.993811 5.701079 1.420468 9.543347 2.444161 0.000000 8.816615 6.255252 3.803416 11.412196 8.749099 5.988006 4.626345 6.600334 7.021305 3.832758 8.044956 8.301580 6.074037 4.558637 6.967880 4.765929 10.210684 5.904040 2.456358 11.098463 1.408668 2.819102 0.000000 8.596955 7.227044 4.610973 11.112368 8.928509 6.251459 4.972368 6.573703 7.481786 3.821688 8.010939 8.685905 5.743725 5.236803 7.661608 4.355616 10.377722 6.701613 2.462112 10.953344 2.825091 1.412291 2.444630 0.000000 9.313070 7.159779 4.580477 11.896221 9.464076 6.703533 5.340579 7.180994 7.839794 4.338072 8.640971 9.106373 6.468145 5.378900 7.862287 5.077659 10.931105 6.795203 2.845451 11.668100 2.450173 2.447190 1.415726 1.412896 0.000000 4.445022 5.049727 6.189473 4.957449 2.105897 3.453719 4.684096 3.891440 2.168408 5.924860 3.407501 1.093506 5.307658 4.947671 2.714167 6.147414 2.627416 4.080391 7.273351 3.711355 7.765434 8.332531 9.147849 9.634141 10.002838 0.000000 2.514121 7.573315 6.304949 5.103905 4.067308 3.442199 3.952839 2.163202 4.637264 3.470931 2.659362 4.827574 1.094416 5.430119 5.928951 2.182728 5.068094 6.224883 4.660822 5.411134 5.711693 5.079823 6.878061 6.375852 7.172740 5.892094 0.000000 6.220453 2.680944 4.498943 7.273086 4.112719 3.509810 4.030356 4.684334 2.211298 5.464299 4.972762 2.729136 5.942445 3.504795 1.094567 6.247020 5.064912 2.145896 6.469422 6.071704 6.692858 7.590490 7.942298 8.707415 8.869119 2.513437 6.841916 0.000000 4.919990 7.129089 5.118381 7.531256 5.863447 3.916712 3.444080 3.430141 5.369910 2.169595 4.642838 6.134937 2.162696 4.723095 6.253091 1.094451 7.143382 5.983026 2.628189 7.641129 3.748265 2.757653 4.666755 3.931512 4.750481 7.219059 2.515817 7.325000 0.000000 2.713130 8.044773 8.418313 2.543518 2.125148 4.803856 6.213099 4.113775 4.432925 6.905354 2.747185 3.225618 5.112323 7.142168 5.643152 6.408988 1.105371 6.828695 8.371159 2.167996 9.020580 9.295761 10.410107 10.656885 11.164483 3.431014 5.051732 5.801387 7.233749 0.000000 3.849350 7.186824 8.065836 3.382526 2.092279 4.761189 6.173653 4.540263 3.895498 7.163780 3.384822 2.503931 5.813054 6.783393 4.802734 6.976870 1.103438 6.132330 8.620592 2.198748 9.226426 9.598865 10.634684 10.963006 11.436115 2.163451 6.021653 4.670405 7.941371 1.793367 0.000000 4.095082 8.958148 9.622529 2.044787 3.436457 6.166719 7.585214 5.586422 5.578659 8.369298 4.223002 4.271968 6.602817 8.361609 6.601936 7.904279 2.173974 7.864419 9.860223 1.104126 10.707579 10.598585 12.100080 12.007926 12.702905 4.124061 6.507913 6.539408 8.738928 2.684234 2.353349 0.000000 3.244526 7.865681 8.276602 2.139064 2.649247 4.915486 6.254017 4.345648 4.512798 6.978805 3.184343 3.450653 5.315948 7.064835 5.599299 6.537797 2.188939 6.722228 8.443405 1.112928 9.406003 9.070526 10.769092 10.480370 11.261029 3.624133 5.314579 5.733303 7.375067 3.050418 2.721940 1.794492 0.000000 7.331448 4.784705 2.740607 9.854712 6.951620 4.296204 3.076268 5.066154 5.177146 2.764376 6.428265 6.421111 4.891911 3.035343 5.137145 3.877199 8.382169 4.233649 2.180056 9.426510 1.094581 3.437943 2.171379 3.919654 3.439895 7.214441 5.820828 6.089485 4.224357 8.560687 8.713050 10.373423 9.196736 0.000000 6.832002 6.803846 4.433414 9.208810 7.333216 4.908128 3.912941 4.987396 6.212888 2.721610 6.335447 7.260623 4.098632 4.586844 6.665355 2.868452 8.725890 5.986275 2.180372 9.106552 3.438552 1.096445 3.915502 2.175634 3.438862 8.257172 4.669530 7.729272 2.536758 9.068482 9.397669 10.169132 8.572321 4.345651 0.000000 9.583036 6.527590 4.301681 12.179842 9.398892 6.678167 5.345193 7.364199 7.598642 4.710931 8.776258 8.881547 6.925045 5.117166 7.427290 5.676310 10.841181 6.329092 3.445240 11.825567 2.170210 3.914512 1.095440 3.438625 2.181018 9.667024 7.737832 8.334972 5.614819 11.003437 11.199825 12.800164 11.544833 2.494064 5.010926 0.000000 9.220515 8.111521 5.524482 11.674587 9.691438 7.091127 5.868013 7.319803 8.339247 4.692873 8.718946 9.508792 6.403913 6.158853 8.550924 5.056145 11.117031 7.605571 3.451032 11.579475 3.920560 2.175079 3.440209 1.095531 2.180227 10.469042 6.931640 9.592335 4.505857 11.414246 11.746078 12.641633 11.058410 5.015112 2.500198 4.348119 0.000000 8.245773 1.008340 1.992791 10.005110 6.792724 4.562064 3.776833 5.970678 4.346888 4.770476 7.008263 5.619488 6.619855 2.298659 3.204002 6.113383 8.109132 1.916726 4.901985 9.039668 4.704169 5.866662 5.519549 6.527372 6.380540 5.904351 7.710164 3.636231 6.931696 8.739402 8.006364 9.727785 8.540378 4.296806 6.338239 5.765737 7.397929 0.000000 10.384064 8.007390 5.481705 12.976349 10.557380 7.792027 6.418927 8.273025 8.906325 5.433566 9.730671 10.185560 7.532802 6.374925 8.870852 6.138204 12.023934 7.754037 3.941123 12.761858 3.442368 3.441366 2.182684 2.180773 1.095683 11.068280 8.200185 9.854301 5.739417 12.246864 12.523473 13.797943 12.349494 4.343399 4.345027 2.514770 2.515567 7.169369 0.000000 1.806478 9.020425 8.888543 1.003196 3.048570 5.214176 6.513569 4.078387 5.333789 6.845712 2.723500 4.398826 4.594180 7.689032 6.709317 5.985331 2.575263 7.707074 8.293057 1.985794 9.257225 8.875976 10.583436 10.260231 11.044389 4.922347 4.138585 7.095511 6.599444 2.497460 3.622606 2.859436 2.484304 9.083859 8.380430 11.362194 10.820900 9.571327 12.116558 0.000000 0.4319114 0.1267667 0.1014239 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13615 LenP2D= 43111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.76D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.94360701722 -1125.04767465358 -0.104067636361 -1125.08834934709 -0.040674693510 -1124.62541529035 0.462934056739 -1125.32573492651 -0.700319636157 -1125.33862189351 -0.012886967002 -1125.35533549109 -0.016713597584 -1125.35823212351 -0.002896632417 -1125.35842530367 -0.000193180163 -1125.35844464986 -0.000019346185 -1125.35844887105 -0.000004221194 -1125.35846885212 -0.000019981064 -1125.35846881767 0.000000034449 -1125.35846899838 -0.000000180710 -1125.35846938699 -0.000000388611 -1125.35846955010 -0.000000163117 -1125.35846955438 -0.000000004273 -1125.35846955448 -0.000000000104 -1125.35846955450 -0.000000000022 -1125.35846955461 -0.000000000104 -1125.35846955 20 1.121020246220e+03 -6.744758882125e+03 2.438628040183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72751501e-01 -4.69775709e-01 -2.88787838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034693460 0.068174552 0.003587514 -0.020535316 -0.014911352 0.000802032 -0.087938276 -0.016588515 0.003810319 0.007231702 0.030004188 0.002641938 -0.003124117 -0.016007745 -0.004491783 0.006745890 -0.007305566 -0.000603240 0.006429349 -0.006789713 -0.000366633 0.002144781 0.007904268 -0.000396757 -0.018379728 -0.011516291 0.001215507 -0.007844300 0.008225149 0.000569980 -0.017253538 -0.061642749 -0.002748391 0.013919452 0.008900976 -0.001046458 0.016788407 0.006850033 -0.000653344 0.084508428 0.000367524 -0.003797785 0.025965716 0.014322918 -0.001065279 -0.010114974 0.002315756 0.000467455 -0.000907367 0.001632756 -0.008335262 -0.017611241 0.006477747 0.001019352 0.006529486 -0.001927442 -0.000410255 0.008613353 -0.001194745 0.000980203 0.001172601 0.001456037 -0.004649457 0.001700597 0.001386454 0.004585315 -0.004872817 0.000291240 -0.008491615 -0.004029112 0.000116748 0.008880460 -0.010856632 -0.000006719 0.000512401 -0.000903399 0.003514951 -0.000063837 0.000557654 -0.001700372 -0.000027147 0.000726981 -0.004087686 -0.000147766 -0.001642747 0.000902405 0.000070877 -0.001962774 -0.005450375 0.008739917 -0.007849840 0.000271350 0.001984264 -0.004937220 -0.004536661 -0.000664884 -0.003802441 -0.008807526 -0.000060144 0.002594606 -0.000093140 -0.003879849 0.002957774 -0.000170623 0.003651539 -0.002596702 0.000239200 -0.003939002 -0.002221289 0.000156373 0.004153671 0.010033747 0.003476153 -0.000447160 -0.004855837 0.000177920 0.000231230 0.000925681 -0.004427476 -0.001617925 0.087938276 0.016071093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.37937975716 -1125.37940476292 -0.000025005755 -1125.37940426040 0.000000502523 -1125.37940494829 -0.000000687891 -1125.37940494629 0.000000001993 -1125.37940497923 -0.000000032937 -1125.37940498191 -0.000000002676 -1125.37940498194 -0.000000000035 -1125.37940498199 -0.000000000045 -1125.37940498 9 1.119995787001e+03 -6.701420937222e+03 2.417370251511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794845 -18.767994 -18.763544 -18.737638 -14.095415 -10.034217 -9.997881 -9.986269 -9.979552 -9.965891 -9.957262 -9.955426 -9.954845 -9.952411 -9.949545 -9.949270 -9.939050 -9.932774 -9.931142 -9.928086 -9.914497 -9.913270 -9.913103 -9.912580 -9.910952 -0.990301 -0.984724 -0.942148 -0.914885 -0.911670 -0.829303 -0.792301 -0.775486 -0.748026 -0.719839 -0.708450 -0.691775 -0.681123 -0.680366 -0.638663 -0.613290 -0.599898 -0.584683 -0.571827 -0.551475 -0.543106 -0.522291 -0.513725 -0.497038 -0.480593 -0.474348 -0.466558 -0.456177 -0.435791 -0.432001 -0.429830 -0.421869 -0.420203 -0.409822 -0.403812 -0.399041 -0.395768 -0.390165 -0.381464 -0.379064 -0.373618 -0.369061 -0.360494 -0.347795 -0.344795 -0.340541 -0.339808 -0.328523 -0.317817 -0.312616 -0.309975 -0.306820 -0.289735 -0.271367 -0.261633 -0.243661 -0.238979 -0.236291 -0.230728 -0.212123 -0.208130 -0.196562 -0.134659 -0.096875 -0.060828 -0.051741 -0.041063 -0.036993 0.016092 0.040310 0.044824 0.065062 0.067241 0.077641 0.081561 0.088058 0.092018 0.096105 0.100439 0.117674 0.124307 0.126408 0.127831 0.134236 0.137289 0.140598 0.146547 0.154791 0.157143 0.163629 0.170452 0.177048 0.185077 0.188832 0.192354 0.193621 0.205127 0.208213 0.213491 0.217091 0.219123 0.229554 0.240076 0.245988 0.254138 0.257215 0.257922 0.262832 0.267556 0.269498 0.280485 0.283724 0.287261 0.290443 0.297696 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85926 0.96251 0.87827 1.23885 1.08738 1.06485 0.39993 0.28395 0.40291 1.13231 0.85943 0.94939 0.89990 1.06136 1.10875 1.28477 0.25835 0.35225 0.51096 1.13255 0.85913 0.97176 0.89078 1.05818 1.29380 1.00701 0.23496 0.43007 0.38100 1.13233 0.85952 0.94439 0.89972 1.15768 0.95638 1.33347 0.38535 0.23354 0.53449 1.15926 0.83093 0.83218 0.71338 0.98272 0.98726 1.09680 0.10991 0.04203 0.39508 1.17431 0.81365 0.74626 0.51197 0.92040 0.91422 0.77586 -0.07455 -0.11152 0.20520 1.17430 0.81371 0.74157 0.51786 0.90657 0.90175 0.80634 -0.19075 -0.06769 0.24018 1.17427 0.81375 0.74657 0.49412 0.89499 0.92824 0.81153 -0.05402 -0.17352 0.22389 1.17424 0.81382 0.74536 0.44543 0.90876 0.91858 0.81633 -0.17598 -0.30816 0.20241 1.17442 0.81369 0.75836 0.49168 0.92733 0.91761 0.72673 -0.14090 -0.14734 0.21109 1.17447 0.81380 0.78360 0.27219 0.91521 0.82176 0.76740 0.09200 0.08041 0.16973 1.17436 0.81394 0.75788 0.54001 0.95162 0.85380 0.78652 0.13566 0.16912 0.22710 1.17440 0.81391 0.75610 0.58978 0.93620 0.94751 0.72129 0.08697 0.16142 0.20505 1.17449 0.81368 0.77572 0.40760 0.85431 0.92838 0.72783 0.09133 0.17623 0.19891 1.17428 0.81401 0.74229 0.58490 0.92363 0.91938 0.80140 0.23469 0.12964 0.24963 1.17437 0.81393 0.75162 0.57776 0.93137 0.92685 0.75986 0.09614 0.12459 0.23811 1.17435 0.81417 0.74046 0.63322 0.72608 0.97521 0.92960 0.04449 0.20407 0.13451 1.17440 0.81389 0.76838 0.34176 0.93662 0.79681 0.81190 -0.04623 0.04336 0.20295 1.17434 0.81385 0.75238 0.46168 0.88928 0.82139 0.89274 -0.14345 0.14096 -0.14582 1.17441 0.81430 0.74292 0.59807 0.94818 0.74864 0.88793 0.20120 0.06523 0.12187 1.17441 0.81395 0.75671 0.54765 0.92079 0.78560 0.89539 0.07058 0.20330 0.18667 1.17439 0.81400 0.75171 0.56107 0.92438 0.79144 0.89513 0.07411 0.23233 0.18645 1.17441 0.81414 0.75552 0.52292 0.91679 0.79139 0.89866 0.03016 0.20512 0.11974 1.17441 0.81414 0.75437 0.52845 0.91535 0.79371 0.89708 0.02228 0.22179 0.11265 1.17443 0.81415 0.75637 0.53931 0.93818 0.78288 0.87733 0.14455 0.18912 0.02063 0.51398 0.22313 0.50860 0.20979 0.50954 0.23886 0.51399 0.21849 0.50516 0.22084 0.51426 0.29344 0.51531 0.26172 0.51166 0.29447 0.51646 0.24095 0.51600 0.23852 0.51583 0.25533 0.51585 0.25613 0.45849 0.16101 0.51572 0.25342 0.46283 0.16352 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.310364 -0.417457 -0.259240 -0.436853 -0.149553 0.124202 0.156153 0.140185 0.459217 0.267337 0.109416 -0.410011 -0.392618 -0.148479 -0.573853 -0.394613 -0.376153 0.156141 0.342651 -0.302746 -0.355050 -0.405004 -0.228849 -0.234231 -0.236952 0.262892 0.281607 0.251605 0.267520 0.274006 0.192301 0.222972 0.193870 0.242592 0.245483 0.228840 0.228025 0.380504 0.230858 0.373648 0.00000 -2.22732412e-01 -4.23788813e-01 -5.64868001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5661 -1.0772 -1.4358 1.8821 -144.9336 -154.3715 -142.3012 -31.4538 -9.0267 2.1186 2.2685 -7.1694 4.9009 -31.4538 -9.0267 2.1186 -200.8119 50.9575 -14.3706 -27.0380 -117.3301 -71.0113 -27.2105 9.3126 2.1013 -31.4786 -10348.9601 -2943.9258 -474.5025 -1029.3548 -403.6325 -106.8823 -232.2881 -82.1149 -224.3766 -2333.4586 -1747.6100 -551.7423 -93.9585 -105.1861 -41.8520 0 -1125.379405 7.773E-9 8.631E-6 1.6865801,-5.3302976,3.6437175,-23.385099,-6.7111252,1.5751473 C01 [X(C20H15N1O4)] -0.2227324 -0.4237888 -0.564868 @ 0.000011944 0.000036064 0.000002856 -0.000008601 0.000010373 0.000003231 -0.000008288 -0.000002735 0.000001234 0.000009414 -0.000011271 0.000005800 -0.000010014 -0.000018302 -0.000006037 0.000011418 0.000001439 -0.000001334 -0.000012143 0.000014914 0.000002906 -0.000003375 -0.000011503 -0.000000419 -0.000012363 -0.000002937 0.000001530 -0.000000097 -0.000019809 0.000002355 -0.000004402 -0.000031682 -0.000007949 0.000001100 0.000002951 -0.000000957 -0.000006646 0.000002972 0.000002037 0.000021042 0.000002215 -0.000004964 0.000009254 0.000002777 -0.000003764 0.000001660 0.000009814 -0.000001542 0.000006600 0.000010618 0.000012864 -0.000015611 -0.000008418 0.000005131 0.000003201 -0.000013325 -0.000028051 -0.000005063 -0.000005779 -0.000010671 0.000005122 0.000015300 0.000012792 -0.000002228 0.000014659 0.000009940 0.000000229 0.000007299 0.000002486 0.000002184 0.000001559 0.000004991 -0.000001343 0.000002517 0.000000787 -0.000000174 -0.000002051 0.000003457 0.000000457 -0.000001904 0.000002083 -0.000006231 -0.000001087 -0.000001352 0.000004281 0.000000273 0.000001546 0.000005278 -0.000001972 -0.000005063 -0.000000193 -0.000001497 -0.000001434 0.000000208 -0.000016802 -0.000002718 0.000008425 0.000001938 0.000002108 -0.000002287 0.000003273 0.000001709 -0.000003449 -0.000000308 0.000002143 -0.000001376 0.000003973 0.000003242 0.000006350 0.000004115 0.000001470 0.000001959 -0.000000782 -0.000003846 0.000001452 0.000005234 -0.000003786 -0.000007696 -0.000002113 -0.000004812 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292294 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28282.inp" -scrdir="/scratch/" chk=000292294-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292294 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000041 0.071370 0.020365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.130784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.6754667586 280 660 280 87 87 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 40 40 40 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 0 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.803186 0.000000 7.364572 2.622545 0.000000 2.724143 9.382260 9.486936 0.000000 2.340822 6.145070 6.440107 3.376756 0.000000 3.717733 4.236285 3.721131 5.831891 2.853219 0.000000 4.919653 3.766524 2.471108 7.187107 4.295375 1.442288 0.000000 2.428542 5.663672 4.947404 4.835037 2.453828 1.429412 2.492089 0.000000 4.176594 3.724732 4.171145 5.733304 2.447026 1.453712 2.523591 2.475793 0.000000 5.141385 4.973501 3.023338 7.643636 5.147272 2.482116 1.434487 2.867356 3.823225 0.000000 1.279313 6.536197 6.245345 3.427615 1.420893 2.536737 3.852965 1.471478 2.898630 4.338197 0.000000 3.605889 4.888468 5.565438 4.640070 1.384913 2.448494 3.777308 2.798945 1.394762 4.929897 2.450223 0.000000 2.864860 6.504856 5.223697 5.489888 3.746593 2.459268 2.858530 1.416551 3.774996 2.474211 2.481783 4.215415 0.000000 6.206184 2.412469 1.288413 8.260220 5.160665 2.504515 1.482951 3.824269 2.889903 2.562203 5.039608 4.284304 4.336632 0.000000 5.619578 2.419667 3.628688 7.026890 3.761114 2.516753 2.935852 3.804590 1.444813 4.369883 4.342603 2.471005 4.974481 2.514132 0.000000 4.264622 6.210452 4.436040 6.870375 4.893266 2.822542 2.459786 2.439618 4.275695 1.426838 3.771451 5.069559 1.400443 3.841147 5.183197 0.000000 2.782474 7.380489 7.898850 2.506804 1.495835 4.348225 5.790069 3.830448 3.802253 6.611043 2.505350 2.494733 4.985431 6.613686 4.961472 6.240359 0.000000 6.435660 1.382889 2.353584 8.123311 4.879936 2.856317 2.545921 4.283190 2.433607 3.885300 5.174183 3.711382 5.169632 1.485865 1.375233 5.000054 6.196478 0.000000 6.574567 5.380470 2.925918 9.111902 6.628027 3.892815 2.602826 4.355637 5.122531 1.495363 5.823860 6.326786 3.793363 3.110032 5.395163 2.479517 8.096784 4.588876 0.000000 3.034737 8.335918 8.766619 1.451622 2.569003 5.225874 6.634700 4.540914 4.811595 7.339615 3.171224 3.592537 5.511191 7.512326 5.967933 6.821567 1.554299 7.159209 8.830918 0.000000 7.497891 5.291893 2.875021 10.064809 7.344812 4.592854 3.258005 5.237373 5.641774 2.544288 6.675027 6.903126 4.829329 3.346986 5.683879 3.606331 8.806677 4.729172 1.419968 9.715019 0.000000 7.227012 6.422300 3.891532 9.715025 7.552224 4.928102 3.731928 5.195245 6.205451 2.519134 6.625343 7.359016 4.393036 4.230594 6.520219 3.027474 8.993810 5.701079 1.420467 9.543346 2.444161 0.000000 8.816616 6.255251 3.803416 11.412197 8.749100 5.988007 4.626345 6.600334 7.021306 3.832758 8.044957 8.301580 6.074038 4.558638 6.967880 4.765929 10.210684 5.904040 2.456358 11.098463 1.408669 2.819103 0.000000 8.596956 7.227044 4.610973 11.112369 8.928509 6.251459 4.972369 6.573704 7.481787 3.821688 8.010939 8.685905 5.743725 5.236804 7.661609 4.355616 10.377722 6.701614 2.462112 10.953343 2.825091 1.412292 2.444630 0.000000 9.313070 7.159778 4.580476 11.896221 9.464076 6.703533 5.340579 7.180993 7.839793 4.338072 8.640971 9.106372 6.468144 5.378899 7.862287 5.077658 10.931105 6.795202 2.845450 11.668099 2.450173 2.447189 1.415726 1.412896 0.000000 4.445022 5.049728 6.189473 4.957449 2.105896 3.453719 4.684096 3.891440 2.168408 5.924860 3.407500 1.093507 5.307658 4.947671 2.714167 6.147414 2.627416 4.080392 7.273351 3.711354 7.765434 8.332531 9.147850 9.634141 10.002838 0.000000 2.514122 7.573315 6.304949 5.103906 4.067309 3.442199 3.952839 2.163203 4.637264 3.470931 2.659363 4.827574 1.094416 5.430120 5.928952 2.182728 5.068093 6.224884 4.660822 5.411134 5.711692 5.079823 6.878062 6.375852 7.172740 5.892094 0.000000 6.220453 2.680945 4.498944 7.273087 4.112719 3.509810 4.030356 4.684334 2.211299 5.464299 4.972762 2.729136 5.942445 3.504795 1.094568 6.247020 5.064912 2.145897 6.469423 6.071703 6.692858 7.590490 7.942299 8.707416 8.869119 2.513437 6.841916 0.000000 4.919990 7.129089 5.118381 7.531257 5.863447 3.916712 3.444081 3.430141 5.369911 2.169596 4.642838 6.134937 2.162696 4.723096 6.253092 1.094451 7.143381 5.983027 2.628190 7.641129 3.748265 2.757654 4.666756 3.931512 4.750481 7.219059 2.515817 7.325001 0.000000 2.713130 8.044773 8.418314 2.543518 2.125149 4.803857 6.213099 4.113775 4.432925 6.905355 2.747186 3.225618 5.112323 7.142169 5.643153 6.408989 1.105371 6.828697 8.371160 2.167996 9.020581 9.295761 10.410108 10.656886 11.164483 3.431014 5.051733 5.801388 7.233749 0.000000 3.849350 7.186824 8.065837 3.382526 2.092279 4.761189 6.173653 4.540263 3.895498 7.163780 3.384822 2.503931 5.813054 6.783393 4.802734 6.976871 1.103439 6.132330 8.620592 2.198748 9.226426 9.598864 10.634684 10.963006 11.436115 2.163450 6.021653 4.670405 7.941371 1.793368 0.000000 4.095081 8.958148 9.622530 2.044787 3.436457 6.166719 7.585213 5.586422 5.578659 8.369298 4.223002 4.271968 6.602817 8.361608 6.601936 7.904279 2.173974 7.864419 9.860223 1.104126 10.707579 10.598584 12.100080 12.007926 12.702905 4.124060 6.507913 6.539408 8.738927 2.684234 2.353350 0.000000 3.244526 7.865681 8.276603 2.139065 2.649248 4.915486 6.254018 4.345648 4.512798 6.978805 3.184344 3.450654 5.315948 7.064835 5.599299 6.537798 2.188939 6.722229 8.443406 1.112928 9.406003 9.070526 10.769092 10.480370 11.261029 3.624133 5.314580 5.733303 7.375068 3.050419 2.721941 1.794491 0.000000 7.331449 4.784705 2.740607 9.854712 6.951620 4.296204 3.076268 5.066154 5.177146 2.764376 6.428265 6.421111 4.891911 3.035343 5.137145 3.877199 8.382169 4.233649 2.180056 9.426510 1.094581 3.437943 2.171380 3.919654 3.439895 7.214441 5.820828 6.089485 4.224358 8.560688 8.713050 10.373423 9.196737 0.000000 6.832002 6.803845 4.433413 9.208810 7.333216 4.908128 3.912941 4.987395 6.212888 2.721609 6.335447 7.260622 4.098631 4.586844 6.665355 2.868452 8.725890 5.986275 2.180371 9.106551 3.438551 1.096444 3.915502 2.175634 3.438861 8.257171 4.669530 7.729272 2.536758 9.068482 9.397669 10.169131 8.572321 4.345650 0.000000 9.583036 6.527589 4.301680 12.179842 9.398891 6.678167 5.345192 7.364198 7.598642 4.710930 8.776258 8.881547 6.925045 5.117166 7.427290 5.676309 10.841181 6.329092 3.445239 11.825567 2.170210 3.914512 1.095440 3.438625 2.181018 9.667024 7.737831 8.334972 5.614819 11.003437 11.199824 12.800163 11.544833 2.494063 5.010925 0.000000 9.220516 8.111520 5.524482 11.674587 9.691438 7.091127 5.868013 7.319803 8.339247 4.692873 8.718946 9.508791 6.403912 6.158853 8.550924 5.056145 11.117030 7.605571 3.451032 11.579474 3.920560 2.175079 3.440209 1.095531 2.180227 10.469042 6.931640 9.592335 4.505857 11.414246 11.746078 12.641633 11.058410 5.015112 2.500198 4.348119 0.000000 8.245774 1.008340 1.992791 10.005111 6.792725 4.562065 3.776833 5.970678 4.346889 4.770476 7.008263 5.619488 6.619855 2.298660 3.204003 6.113384 8.109132 1.916726 4.901986 9.039668 4.704169 5.866661 5.519550 6.527373 6.380540 5.904352 7.710164 3.636231 6.931697 8.739403 8.006364 9.727785 8.540379 4.296807 6.338238 5.765737 7.397929 0.000000 10.384064 8.007389 5.481704 12.976349 10.557379 7.792026 6.418928 8.273025 8.906325 5.433566 9.730671 10.185559 7.532802 6.374925 8.870852 6.138203 12.023933 7.754037 3.941122 12.761857 3.442368 3.441366 2.182683 2.180773 1.095683 11.068279 8.200184 9.854302 5.739417 12.246864 12.523473 13.797942 12.349494 4.343398 4.345026 2.514770 2.515568 7.169369 0.000000 1.806478 9.020425 8.888543 1.003196 3.048571 5.214176 6.513569 4.078387 5.333788 6.845712 2.723500 4.398825 4.594180 7.689032 6.709318 5.985331 2.575263 7.707075 8.293057 1.985795 9.257225 8.875976 10.583436 10.260232 11.044388 4.922347 4.138586 7.095511 6.599444 2.497460 3.622606 2.859436 2.484305 9.083859 8.380430 11.362193 10.820900 9.571328 12.116558 0.000000 C20H15NO4 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 0 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,16,13,17,20,15,12,19,9,10,8,18,6,7,14,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:40O1OO1ONC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s1s5s8;s5s9;s8;s3s7;s9;s10s13;s5;s2s14s15;s10;s4s17;s19;s19;s21;s22;s23s24;s12;s13;s15;s16;s17;s17;s20;s20;s21;s22;s23;s24;s2;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4319114 0.1267667 0.1014239 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= 16290 NPrTT= 84825 LenC2= 13615 LenP2D= 43111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.76D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.97048048836 -1124.94794741237 0.022533075988 -1124.67946246480 0.268484947566 -1124.85746391290 -0.178001448101 -1125.33478449519 -0.477320582289 -1125.33076579278 0.004018702413 -1125.31829744448 0.012468348299 -1125.37912171835 -0.060824273864 -1125.37944457835 -0.000322860006 -1125.37949227126 -0.000047692905 -1125.37950973806 -0.000017466803 -1125.37941121133 0.000098526730 -1125.37940685359 0.000004357736 -1125.37941230171 -0.000005448112 -1125.37941208465 0.000000217058 -1125.37941232495 -0.000000240303 -1125.37941242246 -0.000000097505 -1125.37941242415 -0.000000001699 -1125.37941242430 -0.000000000141 -1125.37941242428 0.000000000017 -1125.37941242434 -0.000000000060 -1125.37941242 21 1.119995681599e+03 -6.701420483430e+03 2.417369922648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943363. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.76D+03 4.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.48D+03 4.59D+00. 120 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.19D+00 1.39D-01. 120 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.41D-03 3.40D-03. 103 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 7.79D-07 5.44D-05. 21 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.68D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 9.31D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 606 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.288 -5.606 249.381 10.797 10.084 126.386 1116.246 -128.648 560.617 67.357 22.652 231.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4743.100S 2018-04-10T07:13:21.000+02:00 -18.79484 -18.76799 -18.76354 -18.73764 -14.09540 -10.03422 -9.99788 -9.98626 -9.97955 -9.96589 -9.95727 -9.95543 -9.95485 -9.95241 -9.94955 -9.94928 -9.93905 -9.93277 -9.93115 -9.92810 -9.91451 -9.91328 -9.91311 -9.91258 -9.91096 -0.99030 -0.98472 -0.94215 -0.91488 -0.91167 -0.82930 -0.79230 -0.77548 -0.74803 -0.71984 -0.70845 -0.69177 -0.68113 -0.68037 -0.63866 -0.61329 -0.59990 -0.58468 -0.57183 -0.55148 -0.54311 -0.52229 -0.51372 -0.49704 -0.48059 -0.47435 -0.46656 -0.45618 -0.43579 -0.43200 -0.42983 -0.42187 -0.42020 -0.40983 -0.40381 -0.39904 -0.39577 -0.39017 -0.38147 -0.37907 -0.37362 -0.36906 -0.36050 -0.34780 -0.34480 -0.34054 -0.33981 -0.32853 -0.31782 -0.31262 -0.30998 -0.30682 -0.28974 -0.27137 -0.26164 -0.24366 -0.23898 -0.23629 -0.23073 -0.21212 -0.20813 -0.19656 -0.13466 -0.09688 -0.06083 -0.05174 -0.04107 -0.03700 0.01609 0.04031 0.04483 0.06507 0.06724 0.07764 0.08157 0.08805 0.09200 0.09612 0.10043 0.11768 0.12430 0.12641 0.12782 0.13422 0.13729 0.14060 0.14654 0.15479 0.15712 0.16362 0.17045 0.17703 0.18506 0.18882 0.19234 0.19360 0.20513 0.20820 0.21348 0.21707 0.21912 0.22954 0.24006 0.24597 0.25411 0.25717 0.25790 0.26279 0.26752 0.26950 0.28045 0.28372 0.28724 0.29041 0.29770 0.30586 0.31085 0.31613 0.31733 0.32697 0.32874 0.33185 0.33994 0.34273 0.34416 0.35040 0.35580 0.36123 0.36413 0.36735 0.37703 0.37839 0.38096 0.38555 0.38803 0.39319 0.39718 0.40458 0.41738 0.41990 0.42684 0.43711 0.44383 0.44663 0.45222 0.45786 0.46333 0.46726 0.47491 0.48467 0.49023 0.49592 0.50944 0.51886 0.52449 0.53420 0.55408 0.55901 0.57618 0.58944 0.59763 0.60176 0.61112 0.61234 0.62409 0.62756 0.63819 0.64145 0.64934 0.65658 0.66703 0.67721 0.68834 0.70673 0.72405 0.73203 0.74910 0.76072 0.78537 0.79709 0.79937 0.84221 0.85251 0.85987 0.86419 0.88264 0.88545 0.89869 0.90184 0.91663 0.92984 0.93556 0.95760 0.96164 0.96399 0.97555 0.97669 0.98655 1.00994 1.02003 1.02829 1.03911 1.04814 1.06203 1.06439 1.09355 1.10568 1.10911 1.11421 1.13068 1.14421 1.15780 1.17125 1.19086 1.19592 1.20461 1.21756 1.24263 1.26438 1.27675 1.31742 1.33756 1.35473 1.44053 1.47750 1.49585 1.67285 1.69599 1.72061 1.75036 22.23021 22.41088 22.46867 22.47269 22.50184 22.54796 22.55440 22.56261 22.57778 22.58747 22.61495 22.62985 22.66560 22.67347 22.68885 22.70860 22.72582 22.75450 22.77189 22.78684 31.46995 41.51651 41.52456 41.54510 41.55909 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.310401 -0.417475 -0.259243 -0.436853 -0.149380 0.123881 0.156284 0.140074 0.459327 0.267611 0.109412 -0.410070 -0.392496 -0.148562 -0.573652 -0.394668 -0.376206 0.156172 0.342254 -0.302779 -0.354982 -0.404906 -0.228758 -0.234253 -0.236984 0.262831 0.281593 0.251599 0.267508 0.274014 0.192315 0.222973 0.193883 0.242617 0.245449 0.228802 0.228032 0.380499 0.230889 0.373648 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 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.310401 -0.036976 -0.259243 -0.063205 -0.149380 0.123881 0.156284 0.140074 0.459327 0.267611 0.109412 -0.147239 -0.110903 -0.148562 -0.322054 -0.127160 0.090123 0.156172 0.342254 0.114077 -0.112365 -0.159457 0.000044 -0.006221 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