Gaussian 09 GINC-KIMIK2030 CBGUSER 000002391 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.23969999999974 0 1 AuxInfo=1/0/N:26,27,21,23,14,10,12,11,13,15,17,16,18,22,24,25,7,8,19,20,9,6,5,3,4,1,2/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:46OOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s6;s7;s8;s7;s8;s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s14;s5;s21s22;s1s3;s2s4;s24;s25;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7805.inp" -scrdir="/scratch/" chk=000002391.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002391 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 0 0 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 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 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 26 26 26 27 27 27 19 24 20 25 24 25 9 22 7 8 9 28 10 12 11 13 14 15 29 16 30 17 31 18 32 21 33 19 34 20 35 19 36 20 37 23 38 23 39 40 26 27 41 42 43 44 45 46 1.361 1.4045 1.3611 1.4045 1.224 1.2239 1.3289 1.3519 1.4912 1.5456 1.5456 1.1038 1.3949 1.3948 1.3683 1.3686 1.3605 1.395 1.0868 1.3949 1.0852 1.395 1.0854 1.3949 1.0831 1.3904 1.083 1.3949 1.0866 1.3949 1.0867 1.3947 1.0867 1.3948 1.0868 1.3905 1.0859 1.3855 1.0852 1.084 1.4999 1.4999 1.0927 1.0937 1.0927 1.0927 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 19 20 9 7 7 7 8 8 9 6 6 10 6 6 11 5 5 6 7 7 15 8 8 16 7 7 17 8 8 18 9 9 21 10 10 19 11 11 20 12 12 19 13 13 20 1 1 15 2 2 16 14 14 23 5 5 23 21 21 22 1 1 3 2 2 4 24 24 24 41 41 42 25 25 25 44 44 45 1 2 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 22 8 9 28 9 28 28 10 12 12 11 13 13 6 14 14 15 29 29 16 30 30 17 31 31 18 32 32 21 33 33 19 34 34 20 35 35 19 36 36 20 37 37 15 17 17 16 18 18 23 38 38 23 39 39 22 40 40 3 26 26 4 27 27 41 42 43 42 43 43 44 45 46 45 46 46 114.1258 114.1182 114.3334 115.5539 115.5593 104.2123 112.4515 103.2914 103.7714 120.0027 119.9856 120.0118 118.0376 118.0105 123.9519 114.5884 128.0296 117.382 119.9894 120.9054 119.105 118.0191 122.3531 119.6277 119.9909 122.0399 117.9634 118.0264 123.813 118.1523 115.9579 123.4753 120.5666 120.0015 119.6153 120.3832 120.006 119.6187 120.3754 120.005 119.6344 120.3604 119.9977 119.6429 120.3592 119.9594 120.0391 120.0015 119.9636 120.0374 119.9991 119.7356 120.1346 120.1297 124.0291 115.1715 120.7994 117.9145 121.0049 121.0806 125.7497 110.0395 124.2107 125.7577 110.0251 124.2171 109.7261 109.3779 109.725 108.6379 110.6658 108.6789 109.7322 109.3817 109.7264 108.6395 110.6639 108.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 25 25 20 20 22 22 9 9 8 8 9 9 28 28 7 7 9 9 28 28 7 7 8 8 28 28 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 5 5 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 5 5 39 39 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 19 19 24 24 20 20 25 25 9 9 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 15 17 3 26 16 18 4 27 6 14 23 39 10 12 10 12 10 12 11 13 11 13 11 13 5 14 5 14 5 14 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 21 33 21 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 23 38 23 38 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 22 40 22 40 21 40 21 40 41 42 43 41 42 43 44 45 46 44 45 46 89.9991 -89.9512 -0.1076 -179.9991 89.9969 -89.9487 -0.1124 -179.9986 -179.9948 -0.0133 -0.0047 179.9997 -82.8765 97.1742 142.8652 -37.0841 29.7034 -150.2458 144.8518 -35.1152 -79.5033 100.5298 31.7369 -148.23 95.1411 -84.8425 -40.5013 139.515 -151.442 28.5744 -179.9505 0.2078 -0.0013 -179.8429 179.9633 -0.9329 0.0141 179.1179 -179.9555 0.1743 0.0092 -179.8609 179.9663 -1.1032 0.0015 178.932 0.0256 -179.7876 -179.9932 0.1935 -0.0084 -179.9818 179.8361 -0.1373 -0.0113 -179.9899 179.8625 -0.1161 -0.0172 179.8171 -179.1571 0.6772 -0.0103 179.7966 -179.0024 0.8045 -0.02 -179.9504 179.7991 -0.1313 -179.9451 0.0052 0.0281 179.9784 -179.9428 0.0029 0.0357 179.9814 179.9579 0.0076 0.1247 -179.8256 179.9537 0.0081 0.1482 -179.7973 0.0052 -179.9739 179.9356 -0.0435 0.008 179.9871 -179.9966 -0.0175 -60.5834 -179.6623 61.2095 119.5231 0.4443 -118.684 -60.5862 -179.6731 61.2091 119.5255 0.4386 -118.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16140 LenP2D= 49582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.45D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00198 0.00313 0.00395 0.00672 0.00768 0.00943 0.01574 0.01669 0.01727 0.01755 0.02004 0.02073 0.02113 0.02130 0.02154 0.02159 0.02173 0.02185 0.02196 0.02213 0.02216 0.02240 0.02243 0.02252 0.02271 0.02301 0.02328 0.02339 0.02402 0.02482 0.02562 0.02573 0.02675 0.02730 0.04232 0.04369 0.06149 0.06421 0.06602 0.07345 0.07419 0.07441 0.07477 0.15273 0.15554 0.15768 0.15907 0.15953 0.15985 0.15998 0.16001 0.16002 0.16007 0.16018 0.16045 0.16050 0.16072 0.16100 0.16129 0.16485 0.16532 0.17910 0.20678 0.21198 0.21855 0.21937 0.22035 0.22343 0.22962 0.23121 0.23735 0.24012 0.24360 0.24516 0.24735 0.24934 0.25027 0.25176 0.25306 0.26794 0.27733 0.29057 0.31057 0.32369 0.32711 0.33382 0.34392 0.34408 0.34480 0.34501 0.34515 0.34528 0.34982 0.35054 0.35150 0.35179 0.35201 0.35216 0.35310 0.35362 0.35411 0.35492 0.35615 0.36180 0.38530 0.40067 0.41884 0.42335 0.42657 0.43650 0.43817 0.44451 0.44659 0.45523 0.45797 0.46112 0.46390 0.46552 0.46743 0.47559 0.48169 0.49317 0.49515 0.50134 0.51096 0.54935 0.58341 0.60410 0.74614 0.93699 0.94184 RFO step: Lambda=-4.70529349D-08. 1 2 3 0.00153386 0.00000119 0.00000000 0.00000074 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.70682 2.66541 2.70714 2.66347 2.35819 2.35912 2.58912 2.57482 2.91028 2.91034 2.90126 2.09165 2.68235 2.67618 2.67341 2.68125 2.67990 2.65981 2.07244 2.67243 2.07359 2.67118 2.06893 2.65821 2.06465 2.66903 2.06956 2.66913 2.06764 2.67013 2.05960 2.67158 2.06000 2.67077 2.06766 2.67010 2.06974 2.67076 2.07177 2.06799 2.85982 2.85992 2.08531 2.07736 2.08621 2.08606 2.07745 2.08547 2.18721 2.18758 2.06698 1.96282 1.97911 1.85933 1.94639 1.85597 1.84979 2.07236 2.14730 2.06316 2.08854 2.12821 2.06638 2.05950 2.12265 2.10099 2.11334 2.08939 2.08043 2.13127 2.08563 2.06629 2.12449 2.07771 2.08091 2.10404 2.09081 2.08830 2.08521 2.09279 2.10518 2.08527 2.12079 2.07712 2.06069 2.11365 2.10885 2.07019 2.10735 2.10565 2.09189 2.11661 2.07469 1.97345 2.19983 2.10991 2.19658 1.97450 2.11210 2.07559 2.10160 2.10600 2.15423 2.02186 2.10709 2.06167 2.12066 2.10086 2.18056 1.89783 2.20479 2.18097 1.89803 2.20419 1.92413 1.91144 1.92088 1.91915 1.87256 1.91539 1.92120 1.91208 1.92338 1.91611 1.87213 1.91864 -3.12561 0.01571 0.00595 -3.13344 0.01695 -3.12788 -0.00391 3.13601 3.12811 -0.00448 -0.00338 3.13999 -1.60221 1.50962 2.45242 -0.71893 0.42446 -2.74689 2.20804 -0.94444 -1.82940 1.30131 0.17934 -2.97314 1.23154 -1.91894 -1.00553 2.12718 -3.01807 0.11463 3.11167 -0.02145 -0.00161 -3.13474 -3.11432 0.04054 -0.00234 -3.13066 3.13120 -0.00936 0.00011 -3.14045 -3.12993 0.00242 0.00091 3.13326 0.00712 -3.13550 -3.12525 0.01531 0.00241 -3.14019 3.13558 -0.00702 -0.00099 3.13988 3.13958 -0.00274 0.00535 -3.13618 3.13365 -0.00788 -0.00102 3.14113 -3.13338 0.00876 -0.00194 3.13801 3.14069 -0.00255 -3.14114 0.00071 0.00144 -3.13990 3.13901 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0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00005 0.00010 -0.00004 -0.00002 0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00023 0.00021 0.00004 0.00001 0.00045 0.00018 -0.00006 0.00005 0.00008 -0.00002 0.00011 -0.00006 0.00034 0.00037 0.00019 0.00022 0.00025 0.00028 -0.00024 -0.00011 -0.00018 -0.00005 -0.00014 0.00000 0.00021 0.00031 0.00019 0.00029 0.00015 0.00025 0.00000 0.00010 -0.00002 0.00007 -0.00002 -0.00008 0.00001 -0.00005 0.00028 0.00017 0.00015 0.00004 -0.00027 -0.00033 -0.00014 -0.00020 -0.00001 -0.00002 -0.00012 -0.00013 0.00003 0.00006 -0.00006 -0.00003 -0.00007 0.00005 0.00004 0.00016 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00018 0.00012 0.00024 -0.00004 0.00003 -0.00003 0.00004 -0.00004 -0.00002 -0.00007 -0.00005 -0.00030 -0.00001 -0.00042 -0.00013 0.00003 0.00001 0.00009 0.00007 0.00027 0.00001 0.00015 -0.00010 0.00011 0.00006 0.00005 0.00000 -0.00015 -0.00011 0.00002 0.00007 -0.00008 -0.00009 -0.00010 -0.00012 -0.00013 -0.00013 0.00072 0.00065 0.00072 0.00083 0.00076 0.00084 0.00002 0.00011 0.00001 0.00007 -0.00004 -0.00004 -0.00002 0.00002 0.00016 -0.00005 -0.00006 0.00000 -0.00007 0.00005 0.00004 -0.00001 0.00004 0.00006 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00009 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00005 0.00001 -0.00019 0.00005 -0.00011 0.00023 0.00000 0.00001 -0.00007 0.00005 0.00002 0.00003 -0.00004 0.00001 0.00008 -0.00002 -0.00006 0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00004 -0.00006 0.00005 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00004 -0.00004 -0.00006 0.00011 0.00000 -0.00005 0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00014 -0.00016 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00006 0.00000 0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00003 -0.00006 0.00006 0.00001 -0.00004 0.00138 0.00159 -0.00029 -0.00032 -0.00106 -0.00104 0.00013 0.00025 -0.00004 0.00001 0.00013 -0.00003 0.00076 0.00077 0.00057 0.00057 0.00060 0.00060 -0.00137 -0.00112 -0.00126 -0.00102 -0.00114 -0.00089 0.00016 0.00011 0.00018 0.00013 0.00006 0.00001 -0.00001 0.00006 -0.00002 0.00006 -0.00002 -0.00019 -0.00001 -0.00018 0.00038 0.00032 0.00014 0.00009 -0.00036 -0.00067 -0.00012 -0.00042 -0.00009 -0.00013 -0.00004 -0.00008 0.00008 0.00010 0.00001 0.00003 -0.00007 -0.00006 -0.00001 -0.00001 -0.00002 0.00007 0.00015 0.00024 0.00003 0.00006 0.00033 0.00037 0.00003 0.00008 0.00007 0.00012 0.00008 -0.00011 0.00006 -0.00013 -0.00001 -0.00003 -0.00001 -0.00003 -0.00015 0.00008 -0.00023 -0.00001 0.00003 0.00005 -0.00001 0.00001 0.00010 0.00006 0.00005 0.00001 -0.00019 -0.00015 -0.00002 0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00010 -0.00010 0.00094 0.00084 0.00091 0.00106 0.00096 0.00103 2.70684 2.66552 2.70715 2.66355 2.35814 2.35908 2.58909 2.57484 2.91044 2.91029 2.90120 2.09165 2.68228 2.67623 2.67345 2.68124 2.67994 2.65988 2.07244 2.67243 2.07359 2.67113 2.06889 2.65821 2.06466 2.66900 2.06956 2.66904 2.06763 2.67014 2.05960 2.67160 2.06000 2.67076 2.06765 2.67011 2.06973 2.67073 2.07177 2.06799 2.85981 2.85992 2.08530 2.07735 2.08622 2.08605 2.07744 2.08547 2.18713 2.18753 2.06698 1.96263 1.97916 1.85922 1.94661 1.85597 1.84980 2.07229 2.14735 2.06318 2.08857 2.12817 2.06639 2.05958 2.12264 2.10093 2.11337 2.08940 2.08039 2.13125 2.08560 2.06633 2.12443 2.07776 2.08092 2.10403 2.09076 2.08836 2.08522 2.09274 2.10523 2.08523 2.12073 2.07723 2.06069 2.11360 2.10889 2.07022 2.10732 2.10565 2.09190 2.11659 2.07470 1.97358 2.19967 2.10993 2.19657 1.97450 2.11211 2.07559 2.10160 2.10599 2.15423 2.02186 2.10710 2.06167 2.12067 2.10085 2.18054 1.89778 2.20486 2.18095 1.89799 2.20424 1.92413 1.91147 1.92088 1.91918 1.87251 1.91538 1.92120 1.91212 1.92332 1.91617 1.87214 1.91860 -3.12423 0.01730 0.00567 -3.13376 0.01589 -3.12891 -0.00378 3.13627 3.12807 -0.00447 -0.00325 3.13996 -1.60145 1.51039 2.45299 -0.71835 0.42506 -2.74629 2.20667 -0.94556 -1.83066 1.30029 0.17821 -2.97403 1.23169 -1.91883 -1.00535 2.12731 -3.01801 0.11465 3.11165 -0.02139 -0.00163 -3.13468 -3.11434 0.04036 -0.00235 -3.13084 3.13158 -0.00904 0.00025 -3.14037 -3.13029 0.00175 0.00079 3.13284 0.00703 -3.13563 -3.12530 0.01523 0.00250 -3.14008 3.13558 -0.00700 -0.00106 3.13981 3.13956 -0.00275 0.00534 -3.13611 3.13380 -0.00764 -0.00099 3.14119 -3.13305 0.00913 -0.00191 3.13809 3.14076 -0.00243 -3.14105 0.00060 0.00150 -3.14003 3.13901 0.00086 -0.00187 -3.14002 3.13723 -0.00442 -0.00450 3.13702 -3.13841 0.00015 0.00261 3.14117 -0.00524 3.13772 3.13796 -0.00227 0.00813 -3.13481 -3.13515 0.00509 -0.99492 -3.10881 1.06726 2.14888 0.03499 -2.07213 -1.05430 3.12018 1.00711 2.08572 -0.02299 -2.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.006545 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.035099e-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 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 26 26 26 27 27 27 19 24 20 25 24 25 9 22 7 8 9 28 10 12 11 13 14 15 29 16 30 17 31 18 32 21 33 19 34 20 35 19 36 20 37 23 38 23 39 40 26 27 41 42 43 44 45 46 1.4324 1.4105 1.4326 1.4094 1.2479 1.2484 1.3701 1.3625 1.5401 1.5401 1.5353 1.1069 1.4194 1.4162 1.4147 1.4189 1.4181 1.4075 1.0967 1.4142 1.0973 1.4135 1.0948 1.4067 1.0926 1.4124 1.0952 1.4124 1.0941 1.413 1.0899 1.4137 1.0901 1.4133 1.0942 1.413 1.0953 1.4133 1.0963 1.0943 1.5134 1.5134 1.1035 1.0993 1.104 1.1039 1.0993 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 19 20 9 7 7 7 8 8 9 6 6 10 6 6 11 5 5 6 7 7 15 8 8 16 7 7 17 8 8 18 9 9 21 10 10 19 11 11 20 12 12 19 13 13 20 1 1 15 2 2 16 14 14 23 5 5 23 21 21 22 1 1 3 2 2 4 24 24 24 41 41 42 25 25 25 44 44 45 1 2 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 22 8 9 28 9 28 28 10 12 12 11 13 13 6 14 14 15 29 29 16 30 30 17 31 31 18 32 32 21 33 33 19 34 34 20 35 35 19 36 36 20 37 37 15 17 17 16 18 18 23 38 38 23 39 39 22 40 40 3 26 26 4 27 27 41 42 43 42 43 43 44 45 46 45 46 46 125.3181 125.3389 118.429 112.4612 113.3945 106.5319 111.5197 106.339 105.9852 118.7373 123.0312 118.2103 119.6647 121.9377 118.3947 118.0008 121.6191 120.3781 121.0856 119.713 119.1997 122.1127 119.4976 118.3897 121.7242 119.0442 119.2273 120.5524 119.7945 119.651 119.4738 119.9081 120.6181 119.4773 121.5124 119.0103 118.0691 121.1029 120.8279 118.613 120.7421 120.6449 119.8565 121.2725 118.8709 113.0703 126.0409 120.8888 125.8547 113.1306 121.0144 118.9225 120.4126 120.6648 123.4283 115.8441 120.7275 118.1249 121.5048 120.3703 124.9369 108.7379 126.3251 124.9601 108.7492 126.2906 110.2446 109.5177 110.0585 109.9592 107.2898 109.7438 110.0765 109.5542 110.2014 109.7852 107.2651 109.93 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 19 19 25 25 20 20 22 22 9 9 8 8 9 9 28 28 7 7 9 9 28 28 7 7 8 8 28 28 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 5 5 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 5 5 39 39 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 19 19 24 24 20 20 25 25 9 9 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 15 17 3 26 16 18 4 27 6 14 23 39 10 12 10 12 10 12 11 13 11 13 11 13 5 14 5 14 5 14 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 21 33 21 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 23 38 23 38 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 22 40 22 40 21 40 21 40 41 42 43 41 42 43 44 45 46 44 45 -179.0841 0.9003 0.3412 -179.533 0.9711 -179.214 -0.2242 179.6803 179.2275 -0.2566 -0.1936 179.9082 -91.7999 86.495 140.5136 -41.1915 24.3199 -157.3851 126.5113 -54.1125 -104.8166 74.5595 10.2757 -170.3481 70.562 -109.9473 -57.6124 121.8783 -172.9226 6.5681 178.2854 -1.2292 -0.0924 -179.6071 -178.4373 2.323 -0.1339 -179.3736 179.4045 -0.5363 0.0063 -179.9346 -179.3316 0.1388 0.0522 179.5226 0.408 -179.6509 -179.0639 0.8772 0.1383 -179.9196 179.6554 -0.4025 -0.057 179.9016 179.8845 -0.1569 0.3066 -179.6901 179.5449 -0.4518 -0.0584 179.9733 -179.5295 0.5021 -0.111 179.7945 179.9484 -0.1461 -179.974 0.0407 0.0825 -179.9029 179.8521 0.0508 -0.1067 -179.908 179.7587 -0.258 -0.2446 179.7387 -179.8192 0.0057 0.1499 179.9748 -0.306 179.7743 179.7887 -0.131 0.4768 -179.6025 -179.6298 0.2909 -57.0035 -178.1173 61.1537 123.1245 2.0108 -118.7182 -60.4603 178.7248 57.6512 119.4426 -1.3723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 342.23969999999974 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4.454015 2.453762 4.541825 5.262949 2.806853 4.758144 1.406662 5.769455 6.176822 2.460048 5.758751 0.000000 1.432385 8.447741 2.956796 9.821367 5.499075 4.374560 2.835465 5.144399 5.212844 2.435697 6.214303 2.431194 5.260165 6.109275 1.412442 7.211674 1.413738 6.386289 0.000000 8.482494 1.432557 9.320177 2.956977 5.211354 4.371211 5.177420 2.831498 5.134909 5.787128 2.424227 5.777274 2.440405 6.161844 6.815253 1.412972 6.816746 1.413313 7.268014 0.000000 8.462668 8.396236 8.904058 9.175769 2.832090 3.856429 4.789292 4.811784 2.444792 5.825370 5.435914 5.120929 5.541678 1.412392 6.922318 6.583603 6.340464 6.658862 7.137180 7.109597 0.000000 7.886166 7.418488 7.838348 8.756988 1.362537 3.745223 4.429938 4.299742 2.347585 5.791512 5.314940 4.211026 4.380748 2.762276 6.733665 6.228486 5.426745 5.429526 6.572030 6.258639 2.424160 0.000000 8.657851 8.350357 8.742710 9.411006 2.444508 4.328557 5.143566 5.083101 2.793499 6.375606 5.893787 5.133053 5.461531 2.433430 7.378495 6.898149 6.330161 6.515380 7.351230 7.156272 1.412954 1.413303 0.000000 1.410473 10.400275 1.247898 11.972278 7.486295 6.805550 5.276144 7.499161 7.459418 4.943511 8.626690 4.485349 7.347812 8.347595 3.721704 9.511132 3.079654 8.345375 2.525300 9.365910 9.192925 8.377499 9.213583 0.000000 10.709220 1.409450 11.607505 1.248391 7.609760 6.790850 7.630410 5.272858 7.524699 8.073766 4.480914 8.274309 4.947076 8.400128 9.052495 3.075486 9.242870 3.722402 9.588458 2.524783 9.274660 8.527631 9.336479 11.599652 0.000000 2.377199 11.572343 2.466753 13.070352 8.969682 8.137947 6.598345 8.813633 8.872071 6.054804 9.855940 5.936546 8.697588 9.707586 4.706551 10.707497 4.549781 9.631029 3.767468 10.587134 10.583745 9.870830 10.667331 1.513354 12.719044 0.000000 11.724380 2.376591 12.473209 2.466855 8.754420 8.131581 8.885839 6.594387 8.817958 9.354466 5.931710 9.394714 6.057045 9.752685 10.241578 4.546028 10.287803 4.707501 10.673339 3.767187 10.560412 9.612545 10.496845 12.518249 1.513403 13.605116 0.000000 6.160938 6.211647 7.449353 6.823111 3.364134 1.106852 2.137048 2.134498 2.125598 2.589748 2.565281 3.429633 3.445312 2.565551 3.985751 3.977146 4.590336 4.584632 4.793628 4.786734 3.973248 4.470196 4.763231 7.297390 7.031101 8.533007 8.456030 0.000000 4.538813 7.044293 6.374869 7.681887 5.071021 2.732697 2.181900 3.468840 4.066677 1.096687 3.881339 3.431001 4.424003 4.623162 2.165622 5.051077 3.927496 5.470210 3.426278 5.727657 5.995559 6.289040 6.731960 5.872147 7.853669 6.860319 9.205154 2.345093 0.000000 7.808629 4.685193 9.171052 4.728543 4.608312 2.744131 3.941253 2.175816 3.658966 4.227676 1.097297 5.170566 3.430695 4.077875 5.577555 2.163245 6.338106 3.904127 6.492197 3.414297 5.301623 5.666437 6.005419 8.983159 5.170525 10.162536 6.669730 2.293047 3.686766 0.000000 4.694522 6.938323 4.738508 8.585474 2.365132 2.807474 2.170174 3.479554 2.791609 3.425279 4.883315 1.094829 3.276849 3.998070 3.910725 5.861683 2.169791 4.578047 3.422863 5.714145 4.691670 3.354617 4.433590 5.180784 8.222868 6.679758 9.285275 3.798592 4.336370 5.416028 0.000000 6.035234 4.541243 6.345345 6.377924 2.805979 2.799534 2.945479 2.178856 3.248159 4.079546 3.427567 2.797401 1.092566 4.655557 4.866107 3.934172 3.855123 2.166339 4.764978 3.429005 5.491983 3.991953 5.223801 6.661807 5.873908 8.067917 6.861625 3.834425 4.655982 4.338832 2.445824 0.000000 7.560584 7.817393 8.563088 8.289718 3.416634 2.766214 3.764729 3.909172 2.181581 4.398236 4.265162 4.642573 5.068616 1.095165 5.625214 5.592422 5.826366 6.219784 6.232242 6.432832 2.183998 3.857002 3.433665 8.557934 8.575209 9.831074 9.998019 2.307723 4.253364 3.809432 4.675744 5.280791 0.000000 2.530242 8.665416 4.801613 9.577551 6.602326 4.734792 3.460071 5.457312 5.901488 2.188181 6.111864 3.909872 5.961108 6.565312 1.094146 7.111946 3.439767 6.970329 2.165896 7.482920 7.797379 7.774598 8.352949 3.938370 9.577440 4.595195 10.765067 4.683048 2.514556 6.109870 5.004655 5.845869 6.327726 0.000000 9.335606 2.819602 10.567501 2.230600 6.109637 4.741530 5.796219 3.462938 5.581567 6.113328 2.186370 6.792615 3.931538 6.209012 7.299743 1.089894 7.892165 3.449461 8.100526 2.182368 7.244697 7.113923 7.661103 10.426938 2.825628 11.570498 4.336542 4.649391 5.663062 2.499137 6.906829 5.024065 6.140682 7.786030 0.000000 2.820768 8.574097 2.234255 10.310875 4.844236 4.779397 3.458260 5.462561 5.107605 3.920951 6.789814 2.182137 5.164867 6.141811 3.447122 7.704870 1.090105 6.290526 2.181296 7.468043 6.845902 5.669044 6.641047 2.828428 9.876678 4.339242 10.827362 5.556419 5.017596 7.282992 2.505420 4.297296 6.620072 4.338057 8.728222 0.000000 7.912583 2.529998 8.236980 4.801182 4.893957 4.770153 5.168728 3.452641 5.320656 6.009990 3.900777 5.217003 2.184906 6.604650 6.770787 3.439796 6.080578 1.094159 6.794984 2.165166 7.388476 5.869024 7.068073 8.510034 3.937122 9.783373 4.594127 5.570846 6.334543 4.997986 4.933544 2.515213 7.149281 7.579828 4.338654 6.450650 0.000000 9.236490 9.266917 9.741558 9.861957 3.927334 4.742543 5.671450 5.729148 3.442210 6.575936 6.203034 6.076765 6.557753 2.181886 7.663694 7.352370 7.240333 7.644932 7.950054 7.991049 1.095257 3.427460 2.185078 9.989085 10.057168 11.334619 11.369791 4.666291 6.643991 5.917264 5.714325 6.562627 2.524620 8.466805 7.911693 7.758983 8.409671 0.000000 8.268335 7.624816 7.926779 9.154611 2.088257 4.580065 5.119823 4.945234 3.319125 6.521422 6.013052 4.655468 4.725551 3.857923 7.354733 6.775559 5.753505 5.637170 7.019575 6.591803 3.428819 1.096335 2.186956 8.603946 8.792043 10.112134 9.745542 5.414022 7.114122 6.497112 3.651269 4.186942 4.952211 8.428087 7.697235 5.808616 5.879563 4.352590 0.000000 9.551953 9.184968 9.470648 10.246750 3.422709 5.421757 6.199901 6.130485 3.887055 7.433418 6.909101 6.090306 6.428984 3.438502 8.390159 7.848078 7.219406 7.412088 8.288992 8.058873 2.193182 2.181490 1.094335 10.018891 10.152761 11.470433 11.256289 5.843713 7.806422 7.019106 5.325764 6.149425 4.359389 9.367451 8.582775 7.427151 7.891265 2.543433 2.526766 0.000000 2.619982 12.123456 3.187549 13.489651 9.271864 8.318409 6.790363 9.127157 9.043525 6.112162 10.117441 6.268296 9.173244 9.743828 4.740077 11.056020 4.938952 10.180503 4.001380 11.068355 10.624407 10.152436 10.824826 2.159554 13.229718 1.103499 14.195658 8.590439 6.826550 10.309878 7.078300 8.600146 9.768707 4.471570 11.878974 4.865008 10.432084 11.292954 10.482640 11.626637 0.000000 3.327220 12.291145 2.620262 13.897784 9.559435 8.951317 7.419407 9.616447 9.583003 7.003443 10.720717 6.611185 9.399258 10.435359 5.696363 11.549761 5.198583 10.312513 4.633436 11.344120 11.222882 10.376765 11.201666 2.147161 13.480304 1.099290 14.306383 9.417540 7.861032 11.078258 7.236885 8.686889 10.632186 5.663263 12.447584 4.776899 10.378350 11.982614 10.522807 11.942652 1.803971 0.000000 2.649988 11.311170 3.164082 12.758820 9.352658 8.327262 6.807745 8.852052 9.214913 6.150094 9.802808 6.266299 8.703988 10.116876 4.784916 10.552580 4.933747 9.520748 4.022244 10.406096 11.087865 10.352271 11.205091 2.157555 12.403013 1.103977 13.237854 8.696209 6.873755 10.131096 7.066546 8.155666 10.200644 4.537915 11.369896 4.840661 9.651088 11.870144 10.608905 12.061709 1.777810 1.801983 0.000000 12.074698 2.644351 12.643575 3.168055 8.631235 8.327040 9.130123 6.800240 8.843151 9.747128 6.265788 9.529018 6.140219 9.782692 10.658014 4.936824 10.465978 4.772101 10.987068 4.018291 10.465328 9.369083 10.271990 12.794658 2.157764 13.945955 1.103894 8.743766 9.681233 7.064997 9.293104 6.858655 10.131635 11.268389 4.852463 10.930004 4.514325 11.284579 9.398892 10.953293 14.572751 14.596182 13.638766 0.000000 12.612817 3.326916 13.460841 2.620532 9.659388 8.937869 9.744325 7.416578 9.641895 10.142311 6.607609 10.338429 7.006950 10.493937 11.053262 5.194661 11.244220 5.697896 11.567726 4.633544 11.306619 10.503618 11.313238 13.455489 2.147705 14.509672 1.099338 9.164946 9.902901 7.226898 10.264902 7.863204 10.667769 11.519418 4.773607 11.825598 5.662920 12.060173 10.679059 12.064427 15.070568 15.240118 14.110075 1.802412 0.000000 11.377493 2.624045 12.085736 3.184050 9.006724 8.318770 8.894601 6.788196 9.108177 9.295956 6.257744 9.320142 6.123673 10.146432 10.054431 4.929054 10.085972 4.753659 10.422276 4.004198 11.013727 9.938325 10.919116 12.114823 2.159115 13.135402 1.103584 8.701212 9.208256 7.060343 9.261012 6.842334 10.406970 10.540955 4.848986 10.581150 4.491689 11.878477 10.033674 11.712797 13.773267 13.806857 12.707488 1.777530 1.803758 0.000000 0.2170426 0.0922435 0.0721212 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= 293 294 294 294 296 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 15735 LenP2D= 48150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1203.28618690511 -1203.18144847717 0.104738427940 -1203.56948939066 -0.388040913485 -1203.58593446318 -0.016445072526 -1203.79422957279 -0.208295109610 -1203.80247136297 -0.008241790174 -1203.80310514038 -0.000633777414 -1203.80337677081 -0.000271630427 -1203.80339490300 -0.000018132188 -1203.80354979347 -0.000154890475 -1203.80355778429 -0.000007990815 -1203.80355184267 0.000005941617 -1203.80356051133 -0.000008668662 -1203.80356079613 -0.000000284799 -1203.80356080205 -0.000000005920 -1203.80356080244 -0.000000000385 -1203.80356080240 0.000000000032 -1203.80356080247 -0.000000000067 -1203.80356080 18 1.199975487693e+03 -7.347511989672e+03 2.674450347353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 6.85340923e-01 8.56613975e-01 6.63696144e-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 41 42 43 44 45 46 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036188814 -0.014597230 -0.006509374 -0.030640164 -0.026064552 -0.003915057 -0.030539213 -0.009410342 -0.002485111 0.008215205 0.028597050 -0.011972840 -0.009529502 0.007365966 -0.023088183 -0.023154572 0.010463813 0.025937796 -0.010207065 0.007090878 -0.009110228 0.057542972 0.041237788 -0.002371253 0.012779744 -0.079075089 0.023819021 0.004803565 -0.003288425 0.005555660 -0.024634023 -0.005806736 0.013153089 0.007676882 -0.000970178 -0.009899955 -0.010006930 -0.025976944 -0.018567958 0.006619623 0.035685887 0.009986128 0.002848289 -0.004482177 0.010298944 -0.011813648 0.002547022 0.010721037 0.004067136 0.002280067 -0.009242426 0.001840401 -0.010520060 -0.009725756 -0.037841802 0.022473395 0.008746137 0.037337524 0.025552188 0.008594815 0.007255525 0.022058475 0.011532515 -0.012215444 -0.007766073 -0.023192547 -0.002035023 0.013869408 -0.004374984 0.033880910 -0.007286171 -0.003583387 -0.022057374 -0.026109564 0.001600697 0.000117421 -0.003986682 -0.001725659 -0.003210871 0.000855192 -0.002954815 -0.000597940 0.002323591 0.005262808 -0.004154940 0.000156988 0.004931092 0.001579322 0.005462839 0.003918788 -0.006143837 0.004008026 -0.001649344 0.007193880 0.002800479 -0.000791811 0.003043132 -0.003663443 0.005692060 0.004885130 -0.003506201 0.003029860 -0.006470596 -0.001886572 0.002361547 0.004639102 -0.000661168 -0.004848726 -0.002394159 -0.005412065 -0.003638735 0.001457408 0.006520498 0.002516913 -0.003859738 0.000724025 -0.007263500 -0.002137188 0.005123543 -0.003946897 0.006459120 0.005404877 -0.001105294 -0.000842274 -0.003911667 -0.001345488 0.006595748 0.003476688 0.004014263 0.001334543 -0.008079550 0.002227949 -0.002509676 0.001936715 -0.002803895 -0.001365420 -0.005554510 0.006212106 0.079075089 0.015449694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1203.84742439291 -1203.84749638483 -0.000071991920 -1203.84750474664 -0.000008361807 -1203.84751049202 -0.000005745383 -1203.84750608839 0.000004403632 -1203.84751129177 -0.000005203382 -1203.84751147447 -0.000000182700 -1203.84751147537 -0.000000000894 -1203.84751147602 -0.000000000653 -1203.84751147605 -0.000000000025 -1203.84751148 10 1.198014029522e+03 -7.208440974782e+03 2.605990898531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.818516 -18.817057 -18.768964 -18.767714 -14.004945 -10.041233 -10.039985 -9.971639 -9.969635 -9.955236 -9.944483 -9.932761 -9.925910 -9.924056 -9.923760 -9.918786 -9.916195 -9.911892 -9.910787 -9.910673 -9.910384 -9.907725 -9.906277 -9.905565 -9.904832 -9.902737 -9.902319 -1.016656 -1.015395 -0.946799 -0.945325 -0.874281 -0.790941 -0.779381 -0.741707 -0.738206 -0.707621 -0.704301 -0.682844 -0.680620 -0.678412 -0.665074 -0.630273 -0.586755 -0.581180 -0.578153 -0.559091 -0.552425 -0.537748 -0.510890 -0.507162 -0.473074 -0.454237 -0.448431 -0.445206 -0.442794 -0.431881 -0.426985 -0.425685 -0.424382 -0.424187 -0.406651 -0.398217 -0.395248 -0.392163 -0.391234 -0.379282 -0.375304 -0.373533 -0.369347 -0.365519 -0.362946 -0.361479 -0.359675 -0.358258 -0.340642 -0.336549 -0.331305 -0.322351 -0.320242 -0.317064 -0.306549 -0.301084 -0.298935 -0.287826 -0.284816 -0.265665 -0.242874 -0.231464 -0.230579 -0.229636 -0.227294 -0.217115 -0.207065 -0.202654 -0.071066 -0.063432 -0.061496 -0.053882 -0.041492 -0.036344 -0.025051 -0.014140 0.055567 0.060794 0.072270 0.082590 0.092573 0.097281 0.099558 0.101062 0.110644 0.112255 0.114602 0.118623 0.121347 0.130024 0.131367 0.141373 0.144474 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85934 0.94717 0.89046 1.06115 1.19817 1.17937 0.25595 0.42251 0.33480 1.13233 0.85934 0.94727 0.89022 1.04484 1.17534 1.21866 0.21828 0.39581 0.39830 1.13254 0.85916 0.97760 0.85711 1.23472 1.07165 1.07078 0.41218 0.36499 0.24725 1.13254 0.85916 0.97736 0.85698 1.23112 1.10072 1.04559 0.41834 0.37252 0.23637 1.15973 0.83030 0.88289 0.77029 0.83212 1.11549 0.98355 0.29274 0.20826 -0.01879 1.17423 0.81385 0.71019 0.80979 0.87012 0.86824 0.91978 0.07250 0.08879 0.20441 1.17441 0.81390 0.75315 0.41868 0.85615 0.80637 0.91337 -0.07035 0.09768 -0.26288 1.17441 0.81389 0.75381 0.40432 0.85938 0.81770 0.89941 -0.07275 0.05553 -0.21914 1.17446 0.81389 0.76705 0.39177 0.75250 0.92298 0.86440 0.21058 -0.04477 -0.08354 1.17439 0.81403 0.75136 0.55145 0.88041 0.80787 0.92544 0.14192 0.19446 0.17644 1.17439 0.81399 0.74967 0.57442 0.87645 0.82720 0.90882 0.11667 0.21595 0.18847 1.17437 0.81394 0.75047 0.58530 0.87745 0.80862 0.93109 0.06446 0.19201 0.16258 1.17438 0.81398 0.75465 0.54912 0.89422 0.81088 0.90865 0.12731 0.12458 0.13723 1.17438 0.81405 0.75435 0.52589 0.76519 0.91200 0.94010 0.24145 0.00588 0.20903 1.17435 0.81406 0.74918 0.56552 0.88871 0.82550 0.91207 0.13073 0.21312 0.13256 1.17434 0.81407 0.74947 0.55054 0.90869 0.82052 0.90069 0.13927 0.15372 0.11971 1.17434 0.81402 0.74866 0.56259 0.88719 0.80416 0.93680 0.09051 0.17830 0.15169 1.17435 0.81405 0.74892 0.56636 0.87747 0.84027 0.90934 0.11104 0.20519 0.17512 1.17447 0.81401 0.77310 0.33374 0.75092 0.81255 0.96214 -0.00104 0.13424 -0.10460 1.17447 0.81402 0.77311 0.33471 0.78571 0.79886 0.94081 -0.01940 0.10567 -0.06422 1.17445 0.81414 0.76049 0.51438 0.73118 0.94051 0.92296 0.22904 0.11464 -0.01882 1.17443 0.81415 0.77024 0.49613 0.74844 0.88109 0.95113 0.21510 0.14680 0.17149 1.17440 0.81417 0.75608 0.51590 0.76017 0.93310 0.91901 0.24382 0.08642 -0.02472 1.17470 0.81402 0.81313 0.23970 0.83006 0.78096 0.80563 0.08591 0.12228 0.07628 1.17470 0.81403 0.81304 0.23954 0.78846 0.79416 0.83426 0.10137 0.11370 0.06959 1.17417 0.81432 0.72732 0.71732 0.88425 0.91090 0.94978 0.16488 0.19077 0.21678 1.17417 0.81432 0.72733 0.71720 0.91311 0.90368 0.92807 0.18588 0.18453 0.20230 0.51636 0.28133 0.51626 0.25332 0.51625 0.26028 0.51040 0.20876 0.51463 0.22899 0.51488 0.24976 0.51191 0.23554 0.50686 0.19342 0.50684 0.19444 0.51196 0.23581 0.51480 0.24636 0.51663 0.24196 0.51327 0.25346 0.50287 0.24578 0.50527 0.24883 0.50253 0.24541 0.50263 0.24554 0.50531 0.24948 0.50277 0.24528 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 43 44 45 46 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 C C H H H H H H H H H H H H H H H H H H H -0.281250 -0.280392 -0.227955 -0.230701 -0.056561 -0.531898 0.499533 0.513445 0.230682 -0.417768 -0.446010 -0.360297 -0.295012 -0.342319 -0.405801 -0.331018 -0.348255 -0.422102 0.350486 0.356262 -0.182962 -0.368991 -0.178356 0.257330 0.257151 -0.750476 -0.750586 0.202308 0.230421 0.223475 0.280840 0.256375 0.235358 0.252553 0.299724 0.298725 0.252229 0.238837 0.241408 0.233265 0.251351 0.245898 0.252061 0.251831 0.245212 0.251952 0.00000 2.41506015e-01 5.68285304e-01 3.00766039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6138 1.4444 0.7645 1.7457 -150.8786 -129.1752 -153.0443 -3.3016 19.9881 3.1237 -6.5126 15.1908 -8.6783 -3.3016 19.9881 3.1237 82.2377 70.1955 12.4423 -20.4504 -135.1646 -25.3169 -11.1634 36.1341 -21.5279 -36.6509 -11429.5320 -4358.3638 -1250.2915 -358.7813 1128.6086 -202.4331 142.2443 536.0758 145.4628 -2536.0542 -2643.2123 -1020.1407 202.6302 201.9032 -108.0735 0 -1203.8475115 9.631E-9 1.96E-5 -4.8419395,11.2940196,-6.4520802,-2.4546399,14.8606584,2.3224297 C01 [X(C22H19N1O4)] 0.241506 0.5682853 0.300766 @ -0.000014719 0.000001879 0.000033517 0.000041909 0.000019539 -0.000034945 -0.000006995 -0.000003949 0.000053089 0.000023440 -0.000015662 -0.000037750 -0.000002314 -0.000001606 0.000019604 -0.000048294 0.000033573 -0.000000687 0.000035137 -0.000038656 0.000024375 0.000023609 -0.000004417 -0.000019988 0.000009480 -0.000030824 -0.000025461 -0.000037613 0.000026332 -0.000017327 -0.000026752 -0.000002768 0.000017274 0.000025937 0.000010031 -0.000026998 0.000002781 -0.000004105 0.000012638 0.000000357 0.000037027 0.000004050 0.000036086 -0.000019525 -0.000026107 0.000010059 -0.000010247 0.000004088 -0.000001605 0.000001403 0.000004686 -0.000002087 -0.000000971 0.000004329 -0.000019934 0.000007127 0.000043178 -0.000014396 -0.000009897 -0.000014931 -0.000003678 -0.000016161 0.000016196 -0.000012587 0.000027167 -0.000000261 0.000004138 -0.000010812 -0.000014757 0.000025435 0.000004707 -0.000098598 -0.000056678 0.000003378 0.000068889 0.000000045 0.000009240 0.000006975 -0.000000737 -0.000000591 -0.000005445 0.000007693 0.000001503 0.000000766 0.000001801 -0.000003163 0.000001211 0.000002053 0.000002091 -0.000002090 0.000003745 -0.000013421 0.000006580 -0.000000894 0.000011470 -0.000006135 -0.000005507 -0.000006955 -0.000000207 -0.000011063 0.000003326 0.000004328 -0.000003247 0.000008445 -0.000002424 -0.000000635 -0.000001747 -0.000002727 0.000002196 -0.000001886 0.000003104 0.000000397 -0.000000670 -0.000002480 0.000001881 -0.000001271 0.000000482 0.000001731 -0.000002080 -0.000000106 -0.000001538 -0.000001405 0.000003162 -0.000000687 -0.000001177 0.000006111 0.000001533 0.000002018 0.000005187 0.000007343 -0.000002234 -0.000003269 0.000002187 -0.000002169 -0.000006210 0.000000988 -0.000001890 0.000005086 342.23969999999974 AuxInfo=1/0/N:26,27,21,23,14,10,12,11,13,15,17,16,18,22,24,25,7,8,19,20,9,6,5,3,4,1,2/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:46OOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s6;s7;s8;s7;s8;s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s14;s5;s21s22;s1s3;s2s4;s24;s25;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000002391 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.23969999999974 0 1 AuxInfo=1/0/N:26,27,21,23,14,10,12,11,13,15,17,16,18,22,24,25,7,8,19,20,9,6,5,3,4,1,2/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:46OOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s6;s7;s8;s7;s8;s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s14;s5;s21s22;s1s3;s2s4;s24;s25;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9482.inp" -scrdir="/scratch/" chk=000002391-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 000002391 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 0 0 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 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| 0.000197 0.000042 0.085024 0.025519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.5885437848 308 724 308 95 95 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 46 46 46 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 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:26,27,21,23,14,10,12,11,13,15,17,16,18,22,24,25,7,8,19,20,9,6,5,3,4,1,2/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:46OOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s6;s7;s8;s7;s8;s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s14;s5;s21s22;s1s3;s2s4;s24;s25;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.582526 0.000000 2.358525 10.331847 0.000000 10.971415 2.358280 12.068771 0.000000 6.870188 6.462207 7.068862 7.835491 0.000000 5.797859 5.797273 6.808202 6.778865 2.491863 0.000000 4.261365 6.540945 5.348343 7.730142 3.179212 1.540052 0.000000 6.521399 4.257346 7.478804 5.347378 3.030830 1.540085 2.560460 0.000000 6.626843 6.507505 7.259149 7.548494 1.370102 1.535281 2.570306 2.542363 0.000000 3.684691 7.107136 5.345897 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4.454015 2.453761 4.541824 5.262949 2.806852 4.758143 1.406662 5.769454 6.176822 2.460048 5.758751 0.000000 1.432386 8.447740 2.956797 9.821367 5.499075 4.374559 2.835465 5.144399 5.212844 2.435696 6.214302 2.431195 5.260164 6.109275 1.412442 7.211673 1.413738 6.386288 0.000000 8.482495 1.432557 9.320177 2.956977 5.211354 4.371212 5.177420 2.831497 5.134908 5.787128 2.424227 5.777274 2.440405 6.161844 6.815254 1.412972 6.816746 1.413313 7.268013 0.000000 8.462668 8.396236 8.904058 9.175769 2.832090 3.856429 4.789292 4.811784 2.444792 5.825371 5.435914 5.120929 5.541677 1.412392 6.922317 6.583603 6.340464 6.658862 7.137180 7.109597 0.000000 7.886166 7.418488 7.838348 8.756988 1.362537 3.745224 4.429937 4.299742 2.347585 5.791512 5.314940 4.211026 4.380747 2.762276 6.733665 6.228487 5.426745 5.429526 6.572030 6.258639 2.424160 0.000000 8.657851 8.350357 8.742710 9.411006 2.444508 4.328557 5.143566 5.083102 2.793499 6.375606 5.893787 5.133053 5.461531 2.433430 7.378495 6.898149 6.330161 6.515380 7.351230 7.156272 1.412954 1.413303 0.000000 1.410473 10.400275 1.247898 11.972278 7.486294 6.805550 5.276144 7.499161 7.459418 4.943510 8.626690 4.485349 7.347812 8.347595 3.721704 9.511132 3.079654 8.345375 2.525300 9.365910 9.192926 8.377499 9.213583 0.000000 10.709221 1.409450 11.607505 1.248390 7.609760 6.790850 7.630410 5.272857 7.524699 8.073766 4.480913 8.274309 4.947077 8.400128 9.052495 3.075486 9.242870 3.722402 9.588458 2.524783 9.274659 8.527631 9.336479 11.599652 0.000000 2.377199 11.572342 2.466753 13.070352 8.969682 8.137947 6.598346 8.813633 8.872071 6.054803 9.855940 5.936547 8.697588 9.707586 4.706552 10.707497 4.549782 9.631029 3.767469 10.587134 10.583746 9.870830 10.667331 1.513354 12.719044 0.000000 11.724380 2.376591 12.473209 2.466854 8.754421 8.131582 8.885838 6.594387 8.817958 9.354466 5.931710 9.394713 6.057046 9.752685 10.241578 4.546028 10.287802 4.707502 10.673338 3.767186 10.560412 9.612545 10.496845 12.518249 1.513403 13.605115 0.000000 6.160939 6.211646 7.449353 6.823111 3.364134 1.106852 2.137048 2.134499 2.125597 2.589749 2.565281 3.429633 3.445311 2.565551 3.985751 3.977145 4.590336 4.584632 4.793628 4.786734 3.973247 4.470196 4.763231 7.297390 7.031101 8.533007 8.456030 0.000000 4.538813 7.044292 6.374869 7.681888 5.071021 2.732697 2.181900 3.468840 4.066677 1.096687 3.881340 3.431001 4.424003 4.623162 2.165622 5.051077 3.927496 5.470210 3.426278 5.727657 5.995559 6.289040 6.731960 5.872147 7.853669 6.860318 9.205154 2.345093 0.000000 7.808629 4.685193 9.171052 4.728544 4.608312 2.744131 3.941252 2.175817 3.658965 4.227677 1.097298 5.170566 3.430695 4.077875 5.577555 2.163245 6.338106 3.904128 6.492197 3.414298 5.301623 5.666438 6.005419 8.983159 5.170525 10.162536 6.669730 2.293046 3.686767 0.000000 4.694523 6.938322 4.738508 8.585473 2.365131 2.807473 2.170173 3.479553 2.791609 3.425279 4.883315 1.094828 3.276848 3.998069 3.910725 5.861682 2.169791 4.578046 3.422863 5.714145 4.691670 3.354617 4.433590 5.180784 8.222867 6.679758 9.285274 3.798591 4.336369 5.416028 0.000000 6.035234 4.541244 6.345344 6.377924 2.805979 2.799534 2.945478 2.178856 3.248158 4.079546 3.427567 2.797400 1.092565 4.655556 4.866106 3.934172 3.855122 2.166339 4.764977 3.429006 5.491983 3.991953 5.223801 6.661806 5.873909 8.067916 6.861625 3.834425 4.655981 4.338832 2.445824 0.000000 7.560584 7.817393 8.563089 8.289718 3.416634 2.766214 3.764729 3.909173 2.181581 4.398237 4.265162 4.642573 5.068616 1.095165 5.625213 5.592421 5.826366 6.219784 6.232242 6.432832 2.183998 3.857003 3.433666 8.557934 8.575209 9.831074 9.998019 2.307723 4.253364 3.809431 4.675744 5.280791 0.000000 2.530242 8.665415 4.801613 9.577551 6.602326 4.734791 3.460071 5.457312 5.901487 2.188180 6.111864 3.909873 5.961107 6.565312 1.094146 7.111945 3.439768 6.970329 2.165896 7.482920 7.797379 7.774597 8.352949 3.938370 9.577440 4.595196 10.765067 4.683048 2.514555 6.109870 5.004654 5.845868 6.327726 0.000000 9.335606 2.819602 10.567501 2.230600 6.109637 4.741531 5.796218 3.462938 5.581567 6.113329 2.186370 6.792615 3.931539 6.209012 7.299743 1.089895 7.892165 3.449461 8.100526 2.182368 7.244698 7.113924 7.661104 10.426938 2.825628 11.570498 4.336541 4.649391 5.663062 2.499138 6.906829 5.024065 6.140682 7.786029 0.000000 2.820768 8.574097 2.234256 10.310876 4.844235 4.779397 3.458260 5.462561 5.107605 3.920951 6.789814 2.182137 5.164866 6.141810 3.447122 7.704870 1.090105 6.290526 2.181297 7.468043 6.845902 5.669044 6.641048 2.828428 9.876678 4.339243 10.827362 5.556419 5.017596 7.282992 2.505420 4.297296 6.620072 4.338057 8.728223 0.000000 7.912584 2.529998 8.236980 4.801181 4.893957 4.770154 5.168729 3.452642 5.320656 6.009991 3.900777 5.217003 2.184907 6.604650 6.770788 3.439796 6.080578 1.094159 6.794985 2.165166 7.388476 5.869025 7.068073 8.510034 3.937122 9.783374 4.594127 5.570847 6.334544 4.997987 4.933544 2.515214 7.149281 7.579828 4.338654 6.450651 0.000000 9.236490 9.266917 9.741558 9.861956 3.927334 4.742542 5.671449 5.729147 3.442211 6.575936 6.203033 6.076764 6.557753 2.181886 7.663694 7.352370 7.240333 7.644931 7.950054 7.991048 1.095257 3.427461 2.185079 9.989085 10.057168 11.334619 11.369791 4.666291 6.643991 5.917263 5.714325 6.562627 2.524620 8.466804 7.911693 7.758983 8.409671 0.000000 8.268335 7.624816 7.926779 9.154611 2.088257 4.580066 5.119823 4.945234 3.319125 6.521422 6.013051 4.655468 4.725551 3.857923 7.354734 6.775559 5.753505 5.637169 7.019575 6.591803 3.428819 1.096335 2.186957 8.603947 8.792042 10.112135 9.745542 5.414022 7.114122 6.497112 3.651269 4.186942 4.952212 8.428087 7.697235 5.808615 5.879563 4.352591 0.000000 9.551954 9.184968 9.470647 10.246750 3.422709 5.421757 6.199901 6.130485 3.887055 7.433418 6.909101 6.090305 6.428983 3.438502 8.390159 7.848078 7.219406 7.412087 8.288992 8.058873 2.193182 2.181490 1.094334 10.018891 10.152761 11.470434 11.256289 5.843712 7.806422 7.019106 5.325764 6.149424 4.359389 9.367451 8.582775 7.427150 7.891265 2.543434 2.526767 0.000000 2.619981 12.123456 3.187548 13.489651 9.271863 8.318409 6.790363 9.127157 9.043525 6.112161 10.117441 6.268296 9.173243 9.743828 4.740077 11.056020 4.938952 10.180502 4.001380 11.068354 10.624407 10.152436 10.824826 2.159554 13.229717 1.103499 14.195657 8.590439 6.826550 10.309878 7.078300 8.600145 9.768707 4.471570 11.878974 4.865008 10.432084 11.292954 10.482640 11.626637 0.000000 3.327219 12.291145 2.620262 13.897784 9.559434 8.951316 7.419407 9.616447 9.583003 7.003442 10.720717 6.611185 9.399257 10.435358 5.696363 11.549761 5.198583 10.312513 4.633437 11.344120 11.222882 10.376765 11.201666 2.147160 13.480304 1.099290 14.306382 9.417540 7.861031 11.078258 7.236885 8.686889 10.632186 5.663264 12.447583 4.776899 10.378350 11.982614 10.522807 11.942651 1.803972 0.000000 2.649987 11.311169 3.164082 12.758820 9.352657 8.327261 6.807745 8.852051 9.214913 6.150093 9.802808 6.266299 8.703987 10.116876 4.784916 10.552579 4.933746 9.520748 4.022244 10.406096 11.087864 10.352270 11.205091 2.157554 12.403013 1.103976 13.237854 8.696209 6.873754 10.131096 7.066545 8.155665 10.200643 4.537915 11.369896 4.840661 9.651088 11.870144 10.608905 12.061708 1.777810 1.801983 0.000000 12.074698 2.644351 12.643575 3.168055 8.631235 8.327041 9.130123 6.800239 8.843151 9.747129 6.265788 9.529018 6.140219 9.782692 10.658014 4.936824 10.465978 4.772101 10.987067 4.018291 10.465327 9.369083 10.271990 12.794658 2.157764 13.945955 1.103894 8.743766 9.681233 7.064998 9.293104 6.858656 10.131636 11.268389 4.852463 10.930004 4.514324 11.284579 9.398891 10.953293 14.572750 14.596181 13.638765 0.000000 12.612818 3.326916 13.460841 2.620531 9.659388 8.937870 9.744325 7.416578 9.641894 10.142312 6.607609 10.338429 7.006951 10.493937 11.053262 5.194661 11.244220 5.697897 11.567726 4.633544 11.306619 10.503619 11.313239 13.455489 2.147706 14.509672 1.099339 9.164946 9.902901 7.226899 10.264902 7.863205 10.667769 11.519418 4.773606 11.825598 5.662920 12.060173 10.679059 12.064427 15.070568 15.240118 14.110075 1.802413 0.000000 11.377494 2.624045 12.085735 3.184050 9.006724 8.318770 8.894601 6.788196 9.108177 9.295956 6.257744 9.320142 6.123673 10.146432 10.054432 4.929054 10.085972 4.753660 10.422276 4.004198 11.013727 9.938325 10.919116 12.114823 2.159116 13.135402 1.103584 8.701212 9.208256 7.060343 9.261012 6.842335 10.406970 10.540955 4.848986 10.581151 4.491688 11.878477 10.033673 11.712797 13.773267 13.806857 12.707488 1.777529 1.803759 0.000000 C22H19NO4 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 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:26,27,21,23,14,10,12,11,13,15,17,16,18,22,24,25,7,8,19,20,9,6,5,3,4,1,2/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:46OOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s6;s7;s8;s7;s8;s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s14;s5;s21s22;s1s3;s2s4;s24;s25;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2170426 0.0922435 0.0721212 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= 20100 NPrTT= 103909 LenC2= 15735 LenP2D= 48150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 287 287 287 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1203.36538326957 -1203.22982941419 0.135553855376 -1203.61889773390 -0.389068319711 -1203.73080837583 -0.111910641926 -1203.83610888007 -0.105300504240 -1203.84656744906 -0.010458568989 -1203.84723214267 -0.000664693617 -1203.84737365603 -0.000141513354 -1203.84740400565 -0.000030349620 -1203.84749057202 -0.000086566371 -1203.84749709973 -0.000006527711 -1203.84749271225 0.000004387484 -1203.84749812506 -0.000005412809 -1203.84749832103 -0.000000195978 -1203.84749832543 -0.000000004400 -1203.84749832568 -0.000000000249 -1203.84749832575 -0.000000000064 -1203.84749832579 -0.000000000042 -1203.84749833 18 1.198014173504e+03 -7.208441519386e+03 2.605991303771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 5.00D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.75D+02 1.69D+00. 138 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 6.83D-01 5.79D-02. 138 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.39D-04 1.29D-03. 109 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.28D-08 1.56D-05. 19 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.19D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.10D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.70D-15 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.525 -1.693 253.066 -14.103 -0.190 230.509 462.971 -5.685 409.210 -58.626 1.255 546.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6945.800S 2017-04-10T19:02:29.000+02:00 -18.81851 -18.81706 -18.76896 -18.76771 -14.00496 -10.04123 -10.03999 -9.97163 -9.96963 -9.95524 -9.94449 -9.93277 -9.92591 -9.92406 -9.92377 -9.91878 -9.91618 -9.91189 -9.91078 -9.91067 -9.91038 -9.90771 -9.90627 -9.90556 -9.90483 -9.90272 -9.90231 -1.01665 -1.01539 -0.94680 -0.94532 -0.87429 -0.79094 -0.77938 -0.74171 -0.73821 -0.70762 -0.70430 -0.68284 -0.68062 -0.67841 -0.66507 -0.63027 -0.58675 -0.58118 -0.57815 -0.55909 -0.55242 -0.53775 -0.51089 -0.50716 -0.47308 -0.45424 -0.44843 -0.44520 -0.44279 -0.43188 -0.42698 -0.42568 -0.42438 -0.42418 -0.40665 -0.39821 -0.39525 -0.39216 -0.39123 -0.37928 -0.37530 -0.37353 -0.36935 -0.36552 -0.36294 -0.36148 -0.35967 -0.35826 -0.34064 -0.33655 -0.33130 -0.32235 -0.32024 -0.31706 -0.30655 -0.30108 -0.29893 -0.28782 -0.28481 -0.26567 -0.24288 -0.23146 -0.23058 -0.22963 -0.22729 -0.21712 -0.20707 -0.20265 -0.07107 -0.06343 -0.06150 -0.05389 -0.04149 -0.03634 -0.02505 -0.01413 0.05558 0.06080 0.07227 0.08258 0.09257 0.09729 0.09956 0.10107 0.11064 0.11226 0.11461 0.11862 0.12134 0.13003 0.13137 0.14137 0.14448 0.14758 0.15132 0.15384 0.15753 0.16029 0.16955 0.17117 0.17199 0.17408 0.17726 0.18026 0.19221 0.19494 0.19939 0.21037 0.21224 0.22059 0.22549 0.22946 0.23596 0.24277 0.24371 0.24564 0.24982 0.25116 0.26424 0.26913 0.27143 0.27232 0.27435 0.27675 0.28159 0.28801 0.29804 0.30625 0.31216 0.31440 0.31833 0.32318 0.32869 0.32989 0.33342 0.33688 0.34421 0.34912 0.35127 0.35288 0.35547 0.36090 0.36520 0.36815 0.37142 0.37503 0.37807 0.38548 0.38599 0.38887 0.39161 0.40122 0.40323 0.40822 0.41901 0.42118 0.42621 0.43443 0.43875 0.44628 0.44932 0.45656 0.46417 0.46789 0.48005 0.48313 0.49230 0.49925 0.50544 0.51243 0.51589 0.53849 0.54670 0.55544 0.56111 0.57051 0.57922 0.58398 0.58607 0.59506 0.61330 0.61927 0.62509 0.62690 0.63187 0.64446 0.66208 0.67227 0.68603 0.68662 0.69141 0.69641 0.70236 0.70417 0.71374 0.74432 0.74722 0.76606 0.77702 0.78664 0.80519 0.80786 0.81107 0.83003 0.85966 0.86057 0.86643 0.87812 0.88711 0.89834 0.90602 0.91128 0.91190 0.92356 0.93498 0.93813 0.95498 0.96008 1.00300 1.01756 1.02578 1.04180 1.04832 1.04959 1.05391 1.06011 1.06802 1.08982 1.09109 1.10223 1.11148 1.12428 1.14001 1.14771 1.18426 1.19556 1.21622 1.22942 1.23520 1.26618 1.30066 1.30834 1.34185 1.38123 1.40180 1.43470 1.45094 1.47784 1.49807 1.54140 1.64748 1.65069 1.71040 1.71757 22.26685 22.36028 22.36736 22.37105 22.38174 22.48615 22.53584 22.55894 22.56488 22.58044 22.58570 22.60646 22.60754 22.62189 22.64674 22.66331 22.71675 22.72273 22.73569 22.73875 22.78612 22.80194 31.55125 41.50606 41.50729 41.51990 41.52111 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 43 44 45 46 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 C C H H H H H H H H H H H H H H H H H H H -0.281254 -0.280413 -0.227920 -0.230654 -0.056637 -0.532311 0.499910 0.513792 0.230904 -0.417870 -0.446165 -0.360616 -0.295163 -0.342504 -0.405763 -0.331101 -0.348191 -0.422111 0.350573 0.356293 -0.182960 -0.368893 -0.178387 0.257259 0.257083 -0.750538 -0.750599 0.202329 0.230468 0.223507 0.280925 0.256452 0.235416 0.252542 0.299781 0.298687 0.252246 0.238843 0.241398 0.233278 0.251359 0.245912 0.252080 0.251840 0.245213 0.251957 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 26 27 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 C C -0.281254 -0.280413 -0.227920 -0.230654 -0.056637 -0.329982 0.499910 0.513792 0.230904 -0.187402 -0.222658 -0.079691 -0.038712 -0.107088 -0.153220 -0.031319 -0.049504 -0.169865 0.350573 0.356293 0.055884 -0.127495 0.054891 0.257259 0.257083 -0.001188 -0.001588 0.00000 2.53793254e-01 5.26368383e-01 3.61870085e-01 3.16525028e+02 -1.69337772e+00 2.53065719e+02 -1.41029627e+01 -1.89856441e-01 2.30509466e+02 -4.5046 -0.0011 -0.0008 -0.0007 3.1391 6.0874 13.7458 22.9957 26.4839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4912 22.9642 26.4492 31.1385 40.9488 47.5270 51.1991 65.5674 66.6612 71.2247 78.3646 83.3740 119.0318 143.4271 163.3411 180.0540 209.4885 217.1147 253.2500 256.9850 312.5839 340.5568 354.7861 356.0417 363.7336 388.4081 404.1981 411.3671 413.4804 476.0534 509.7944 511.4729 546.4270 550.4426 555.9462 556.9816 606.4223 620.2203 621.7636 644.6531 651.7031 676.6010 718.1124 733.5392 734.5554 749.2821 751.7344 782.8172 813.7359 823.5156 834.1646 835.3198 856.7718 874.0927 887.0401 889.2215 891.0233 901.1327 954.8704 959.0197 960.0457 967.1146 971.3526 994.6397 995.5463 999.4010 1004.4311 1009.4445 1010.6025 1039.3441 1039.4791 1042.4779 1088.8825 1111.0621 1119.3400 1147.9421 1151.7201 1166.0099 1174.5862 1180.3002 1185.7765 1190.1276 1197.4093 1202.5919 1204.5561 1248.2591 1254.6273 1302.6831 1307.4285 1312.5737 1340.9510 1380.9350 1382.4716 1383.1181 1386.1684 1411.8069 1413.4301 1419.1236 1451.7896 1452.1797 1452.4569 1453.7975 1454.2607 1483.9367 1487.6778 1565.8809 1578.1993 1582.8123 1586.4565 1610.9166 1615.0566 1654.3290 1655.9379 3003.7363 3007.8731 3008.2390 3096.2478 3096.5315 3120.6963 3125.1711 3126.6722 3135.7087 3143.9895 3144.2681 3144.7742 3152.0103 3157.8718 3166.3994 3171.4021 3182.3934 3208.3228 3208.8612 6.7996 7.8838 4.3016 4.6403 4.7842 3.3456 4.0967 1.8439 3.2120 2.0741 1.7007 1.9669 6.0261 5.4645 6.0524 6.3707 4.9507 5.6492 5.8106 6.2811 4.4804 4.8078 4.9353 5.2918 4.9071 5.0067 3.4730 2.9781 3.0549 3.9450 3.0648 3.8428 3.3215 3.4045 3.1306 3.1529 6.1485 6.6940 6.9635 5.4431 5.5625 6.4976 4.6104 4.9745 4.3068 1.5623 5.1316 3.0457 3.1854 1.7757 1.3923 1.8937 2.0581 1.9723 3.4251 6.4903 3.3545 1.4530 1.4000 1.4586 1.3889 5.2669 1.4120 1.9257 1.9229 1.3439 1.3227 2.8395 2.8467 1.6392 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