Gaussian 09 GINC-KIMIK2034 CBGUSER 000044144 EM64L-G09RevD.01 11-May-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 346.23169999999976 0 1 AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10175.inp" -scrdir="/scratch/" chk=000044144.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 000044144 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 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 20 21 18 20 6 8 12 10 11 9 18 34 9 13 10 14 15 28 29 30 31 32 33 16 35 17 36 19 37 19 38 20 39 22 40 41 23 24 25 42 26 43 27 44 27 45 46 1.2201 1.3486 1.4309 1.2218 1.2163 1.4083 1.3956 1.4597 1.4006 1.4172 1.3513 1.3871 1.0167 1.3387 1.4917 1.4861 1.3984 1.3986 1.0963 1.0926 1.0952 1.095 1.0941 1.0946 1.3949 1.0851 1.3949 1.0862 1.3948 1.0861 1.3949 1.0861 1.516 1.0861 1.5006 1.0973 1.0974 1.3904 1.3904 1.3949 1.0866 1.3949 1.0866 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 20 6 6 8 5 5 10 9 9 18 5 5 9 7 7 8 1 1 6 6 6 14 5 5 5 28 28 29 8 8 8 31 31 32 11 11 16 11 11 17 14 14 19 15 15 19 3 3 7 16 16 17 2 2 4 2 2 2 22 22 40 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 8 12 12 10 11 11 18 34 34 9 13 13 8 10 10 6 9 9 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 35 35 17 36 36 19 37 37 19 38 38 7 20 20 17 39 39 4 18 18 22 40 41 40 41 41 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 115.3242 107.3481 118.3836 120.8276 108.2744 123.3436 126.5866 123.9666 117.3454 117.5071 111.4038 121.2145 127.3403 130.2212 123.1724 106.6063 130.5111 123.2137 106.1223 120.2413 120.2608 119.4979 110.3195 113.6677 110.045 106.8935 108.3044 107.4124 110.2156 112.2888 110.7321 107.4738 108.4276 107.5535 120.2526 122.0031 117.7211 120.2373 122.0873 117.6332 120.0016 120.0314 119.9659 120.0123 120.0248 119.9609 127.6106 119.4123 112.9771 119.9982 120.002 119.9998 128.7035 109.0252 122.2713 109.0493 109.7483 109.7399 110.219 110.2231 107.8484 119.6687 119.6852 120.6461 119.6782 120.9351 119.3866 119.6745 120.9353 119.3901 119.9976 120.0069 119.9955 119.9949 120.0088 119.9963 120.0087 120.0022 119.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 10 10 18 18 34 34 9 9 34 34 5 5 13 13 5 5 5 9 9 9 7 7 8 8 6 6 15 15 6 6 14 14 11 11 35 35 11 11 36 36 14 14 37 37 15 15 38 38 3 3 7 7 2 2 40 40 41 41 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 18 18 18 18 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 18 22 40 41 10 11 10 11 9 13 9 13 28 29 30 28 29 30 1 9 1 9 14 15 14 15 8 10 8 10 3 20 3 20 7 10 7 10 31 32 33 31 32 33 1 6 1 6 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 17 39 17 39 16 39 16 39 2 4 2 4 23 24 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46 0.002 -179.9546 -179.9985 59.1749 -59.172 5.1191 -160.4979 -136.0527 58.3303 -3.9509 178.2258 136.0802 -41.7432 85.2096 -34.8325 -155.3441 -50.609 -170.651 68.8374 -179.858 -4.3389 -14.8353 160.6838 -167.0906 12.8847 29.9925 -150.0322 150.0026 -29.9198 -17.2416 162.836 -0.0624 179.9952 167.1628 -12.7796 -178.7118 1.2204 -1.0533 178.8789 -56.1922 -175.9781 63.7788 126.357 6.571 -113.672 -2.1665 -178.0953 177.8953 1.9666 179.9842 1.7748 0.0087 -178.2007 -179.9817 2.4379 -0.0062 -177.5867 -0.0098 -179.6241 178.2749 -1.3394 0.0048 -179.4808 177.691 -1.7946 0.0083 179.9631 179.6228 -0.4224 -0.0058 -179.9606 179.4801 -0.4747 -0.0469 179.9932 179.9007 -0.0592 -89.9758 89.9993 30.5623 -149.4625 149.4938 -30.531 179.9897 0.1181 0.0148 -179.8568 -179.9818 -0.123 -0.0069 179.8519 -0.0141 -179.965 179.8595 -0.0915 -0.0017 179.9615 -179.8627 0.1005 0.0057 -179.9784 179.9566 -0.0274 0.0022 179.9863 -179.9609 0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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= 14970 LenP2D= 45488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.21D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00128 0.00385 0.00599 0.00638 0.00789 0.01352 0.01550 0.01561 0.01683 0.01765 0.01801 0.01960 0.02044 0.02066 0.02123 0.02143 0.02149 0.02154 0.02156 0.02157 0.02158 0.02159 0.02160 0.02166 0.02175 0.02184 0.02219 0.02230 0.02493 0.02504 0.02595 0.03008 0.03104 0.04272 0.04938 0.05737 0.06956 0.07133 0.07373 0.07414 0.07599 0.07787 0.11356 0.14247 0.14660 0.15413 0.15711 0.15894 0.15926 0.15965 0.15990 0.15998 0.16000 0.16002 0.16006 0.16009 0.16018 0.16057 0.16088 0.16280 0.16560 0.17440 0.19132 0.21789 0.21882 0.22001 0.22016 0.22255 0.22647 0.23232 0.23459 0.23596 0.23940 0.24375 0.24646 0.24879 0.25231 0.25443 0.26353 0.26866 0.28526 0.29392 0.30807 0.32098 0.33834 0.33914 0.34030 0.34092 0.34160 0.34217 0.34299 0.34450 0.34676 0.34774 0.35214 0.35250 0.35253 0.35261 0.35266 0.35269 0.35279 0.35289 0.35368 0.35426 0.35962 0.38945 0.40402 0.41541 0.42222 0.42300 0.42707 0.43210 0.44023 0.44631 0.45585 0.46141 0.46241 0.46486 0.46518 0.46646 0.46970 0.47296 0.48144 0.50745 0.51160 0.54924 0.55568 0.82211 0.91438 0.91852 0.95902 RFO step: Lambda=-4.65171796D-08. 1 2 0.00060891 0.00000027 0.00000016 0.00000007 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 A79 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 2.39936 2.59188 2.81260 2.39242 2.37748 2.70551 2.68076 2.80305 2.68637 2.70167 2.65145 2.60296 1.95816 2.63376 2.83734 2.77968 2.67889 2.68098 2.09347 2.07882 2.07890 2.08912 2.07873 2.09289 2.66558 2.06445 2.66664 2.06939 2.67328 2.06983 2.67237 2.07029 2.91053 2.06948 2.86537 2.09113 2.09155 2.68002 2.67403 2.66719 2.07463 2.67298 2.06654 2.67376 2.07062 2.67023 2.07076 2.07057 2.02475 1.88186 2.02237 2.10051 1.90817 2.11529 2.20056 2.28491 1.97418 2.02365 1.88965 2.07019 2.32286 2.37446 1.99937 1.90887 2.21534 2.23337 1.83365 2.07216 2.10855 2.10224 1.94833 1.91298 1.89156 1.90369 1.91149 1.89505 1.93509 1.90740 1.94574 1.90636 1.88241 1.88578 2.08192 2.08775 2.11327 2.08616 2.09050 2.10585 2.10727 2.08081 2.09509 2.10225 2.08416 2.09661 2.21756 2.15053 1.91509 2.08619 2.09879 2.09816 2.17844 1.94313 2.16162 1.89479 1.88755 1.88765 1.95648 1.95730 1.87776 2.06431 2.13380 2.08507 2.10180 2.09427 2.08711 2.09392 2.08149 2.10777 2.09569 2.09072 2.09677 2.10315 2.08560 2.09443 2.08674 2.09722 2.09922 -0.00242 3.14001 -3.10586 1.05064 -0.97813 -0.06245 -2.86198 -2.47501 1.00865 0.06887 -3.04368 2.44264 -0.66990 1.18229 -0.92884 -2.99430 -1.13378 3.03827 0.97281 -3.06915 0.03138 -0.29051 2.81003 -2.73739 0.42725 0.80663 -2.31191 -0.04656 3.05694 3.12863 -0.05105 -0.00270 -3.14102 3.10453 -0.03380 3.05491 -0.04996 -0.12160 3.05672 -0.84511 -2.94739 1.25240 2.33425 0.23197 -1.85142 -0.00220 -3.10217 3.11137 0.01141 -3.12599 -0.00851 -0.00736 3.11012 -3.14107 0.03966 0.02397 -3.07849 -0.01420 3.13305 -3.13132 0.01593 -0.01923 -3.14126 3.08288 -0.03915 0.01891 -3.13245 -3.12838 0.00344 -0.00198 -3.13381 3.11991 -0.01192 0.00953 -3.13124 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0.00011 -0.00007 -0.00007 0.00017 0.00016 0.00011 0.00022 -0.00010 0.00002 0.00003 -0.00009 0.00003 -0.00009 0.00003 0.00001 0.00009 -0.00002 -0.00001 0.00003 0.00014 0.00009 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00007 -0.00004 0.00003 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00015 -0.00002 -0.00010 -0.00001 -0.00001 0.00005 0.00005 0.00011 -0.00001 -0.00011 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00005 -0.00008 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00010 0.00000 -0.00012 0.00018 -0.00010 0.00003 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0.00015 0.00007 0.00018 -0.00009 0.00003 0.00002 -0.00009 0.00004 -0.00007 2.39939 2.59189 2.81269 2.39239 2.37746 2.70554 2.68090 2.80314 2.68635 2.70166 2.65146 2.60293 1.95817 2.63374 2.83730 2.77969 2.67890 2.68098 2.09347 2.07883 2.07887 2.08912 2.07875 2.09291 2.66558 2.06445 2.66665 2.06940 2.67329 2.06983 2.67237 2.07029 2.91061 2.06948 2.86530 2.09109 2.09158 2.68004 2.67397 2.66719 2.07463 2.67298 2.06656 2.67378 2.07063 2.67022 2.07077 2.07057 2.02461 1.88184 2.02227 2.10050 1.90816 2.11534 2.20061 2.28502 1.97418 2.02354 1.88963 2.07022 2.32286 2.37449 1.99934 1.90888 2.21534 2.23335 1.83368 2.07216 2.10856 2.10224 1.94831 1.91299 1.89151 1.90372 1.91152 1.89506 1.93514 1.90732 1.94573 1.90637 1.88240 1.88582 2.08192 2.08774 2.11326 2.08616 2.09050 2.10585 2.10727 2.08081 2.09509 2.10225 2.08415 2.09661 2.21757 2.15054 1.91507 2.08619 2.09878 2.09817 2.17834 1.94323 2.16161 1.89467 1.88773 1.88755 1.95651 1.95728 1.87780 2.06426 2.13380 2.08512 2.10178 2.09428 2.08712 2.09388 2.08150 2.10779 2.09567 2.09072 2.09680 2.10317 2.08558 2.09443 2.08675 2.09722 2.09921 -0.00261 3.13978 -3.10566 1.05077 -0.97808 -0.06245 -2.86225 -2.47487 1.00852 0.06897 -3.04352 2.44256 -0.66994 1.18144 -0.92972 -2.99516 -1.13446 3.03757 0.97212 -3.06943 0.03129 -0.29049 2.81022 -2.73725 0.42733 0.80646 -2.31214 -0.04755 3.05623 3.12784 -0.05157 -0.00265 -3.14098 3.10437 -0.03396 3.05501 -0.05013 -0.12156 3.05649 -0.84492 -2.94719 1.25261 2.33451 0.23224 -1.85114 -0.00206 -3.10221 3.11172 0.01157 -3.12602 -0.00858 -0.00733 3.11012 -3.14102 0.03970 0.02395 -3.07851 -0.01423 3.13304 -3.13131 0.01596 -0.01922 -3.14126 3.08289 -0.03915 0.01893 -3.13242 -3.12838 0.00345 -0.00199 -3.13383 3.11991 -0.01193 0.00954 -3.13126 -3.13517 0.00722 -3.09375 0.05352 -1.00957 2.13770 1.10501 -2.03091 -3.13441 0.00742 0.00167 -3.13969 3.13481 -0.01103 -0.00104 3.13630 -0.00095 -3.14138 3.14042 -0.00002 -0.00031 3.14032 -3.13759 0.00304 -0.00042 -3.14077 3.14001 -0.00034 0.00105 3.14140 -3.13958 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.002683 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.898494e-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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 20 21 18 20 6 8 12 10 11 9 18 34 9 13 10 14 15 28 29 30 31 32 33 16 35 17 36 19 37 19 38 20 39 22 40 41 23 24 25 42 26 43 27 44 27 45 46 1.2697 1.3716 1.4884 1.266 1.2581 1.4317 1.4186 1.4833 1.4216 1.4297 1.4031 1.3774 1.0362 1.3937 1.5015 1.4709 1.4176 1.4187 1.1078 1.1001 1.1001 1.1055 1.1 1.1075 1.4106 1.0925 1.4111 1.0951 1.4146 1.0953 1.4142 1.0955 1.5402 1.0951 1.5163 1.1066 1.1068 1.4182 1.415 1.4114 1.0978 1.4145 1.0936 1.4149 1.0957 1.413 1.0958 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|-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 A79 20 6 6 8 5 5 10 9 9 18 5 5 9 7 7 8 1 1 6 6 6 14 5 5 5 28 28 29 8 8 8 31 31 32 11 11 16 11 11 17 14 14 19 15 15 19 3 3 7 16 16 17 2 2 4 2 2 2 22 22 40 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 8 12 12 10 11 11 18 34 34 9 13 13 8 10 10 6 9 9 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 35 35 17 36 36 19 37 37 19 38 38 7 20 20 17 39 39 4 18 18 22 40 41 40 41 41 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 116.0097 107.8225 115.8732 120.3506 109.3298 121.197 126.0827 130.916 113.1123 115.9467 108.269 118.6131 133.0903 136.0466 114.5555 109.3701 126.9297 127.9627 105.0603 118.7263 120.8109 120.4495 111.6313 109.6057 108.3783 109.0737 109.5202 108.5786 110.8723 109.2861 111.4826 109.2265 107.8542 108.0474 119.285 119.6191 121.0812 119.5281 119.7769 120.6565 120.7379 119.2217 120.0396 120.4503 119.4134 120.1268 127.057 123.2164 109.7264 119.5301 120.2516 120.2159 124.8153 111.3333 123.8514 108.5632 108.1485 108.1546 112.0982 112.1451 107.5877 118.2761 122.2577 119.4655 120.4241 119.9931 119.5828 119.9727 119.2604 120.7665 120.0743 119.7894 120.1363 120.5019 119.4963 120.0018 119.5614 120.1618 120.2767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 20 20 20 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 10 10 18 18 34 34 9 9 34 34 5 5 13 13 5 5 5 9 9 9 7 7 8 8 6 6 15 15 6 6 14 14 11 11 35 35 11 11 36 36 14 14 37 37 15 15 38 38 3 3 7 7 2 2 40 40 41 41 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 18 18 18 18 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 18 22 40 41 10 11 10 11 9 13 9 13 28 29 30 28 29 30 1 9 1 9 14 15 14 15 8 10 8 10 3 20 3 20 7 10 7 10 31 32 33 31 32 33 1 6 1 6 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 17 39 17 39 16 39 16 39 2 4 2 4 23 24 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 -0.1388 179.9093 -177.9529 60.1972 -56.0425 -3.5783 -163.9794 -141.8075 57.7913 3.946 -174.3898 139.9531 -38.3827 67.7405 -53.2188 -171.5607 -64.9606 174.0801 55.7382 -175.8493 1.7982 -16.6448 161.0027 -156.841 24.4795 46.2166 -132.4629 -2.6677 175.15 179.2573 -2.9249 -0.1547 -179.9672 177.8762 -1.9363 175.0336 -2.8624 -6.967 175.1369 -48.4213 -168.8732 71.757 133.7429 13.291 -106.0788 -0.1263 -177.7411 178.2684 0.6536 -179.106 -0.4874 -0.4217 178.1969 -179.9699 2.2722 1.3734 -176.3845 -0.8136 179.5104 -179.4114 0.9126 -1.1019 -179.9811 176.6359 -2.2433 1.0835 -179.4764 -179.2432 0.1969 -0.1137 -179.554 178.7575 -0.6828 0.5457 -179.4068 -179.6331 0.4144 -177.3026 3.0038 -57.8978 122.4086 63.256 -116.4376 -179.6125 0.406 0.0899 -179.8916 179.631 -0.5999 -0.059 179.7101 -0.0465 -179.9891 179.9351 -0.0074 -0.015 179.9311 -179.7805 0.1655 -0.0278 -179.9636 179.9145 -0.0213 0.0586 179.9943 -179.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23169999999976 AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770991 0.000000 2.411337 2.564267 0.000000 5.093613 2.312864 3.468007 0.000000 3.474434 6.950755 4.826228 6.252513 0.000000 2.381269 6.592137 4.235940 6.299535 1.408297 0.000000 2.896239 3.570418 2.342079 2.718301 3.582648 3.600987 0.000000 3.426656 5.942388 4.153487 4.984922 1.395586 2.258990 2.440206 0.000000 2.384062 4.744845 2.891775 4.065075 2.259101 2.307867 1.351305 1.338742 0.000000 1.220108 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10.371002 11.824471 11.571573 12.890186 5.392815 12.774963 4.436061 2.500141 1.390427 0.000000 7.176058 3.216164 5.256030 5.045057 9.938531 9.351851 6.656925 9.037855 7.766557 7.957361 10.232495 11.061240 9.679163 9.968122 11.537005 11.055565 12.488386 5.393801 12.268778 4.436449 2.500323 1.390397 2.416065 0.000000 8.477928 4.438006 6.254260 6.398658 10.966124 10.468868 7.882070 10.087276 8.924188 9.154479 11.419077 11.832392 10.628710 11.145594 12.773123 12.271090 13.765987 6.565779 13.535779 5.724760 3.781959 2.408213 1.394863 2.789839 0.000000 8.126456 4.438247 6.254987 6.398878 11.036534 10.365173 7.883457 10.210906 8.925827 8.990702 11.166743 12.113852 10.913100 10.771608 12.507383 11.785628 13.390389 6.566524 13.059003 5.725028 3.782078 2.408171 2.789762 1.394899 2.416034 0.000000 8.730864 4.936911 6.698411 6.977760 11.512764 10.886010 8.429317 10.690913 9.451427 9.543256 11.727763 12.472781 11.346136 11.333886 13.094202 12.372442 14.002586 7.079975 13.670544 6.270565 4.281230 2.780613 2.415822 2.416020 1.394721 1.394953 0.000000 4.797754 7.741851 5.628333 7.216990 2.108092 2.945978 4.732827 2.731376 3.613124 3.723891 3.758696 1.096289 3.184315 4.804129 4.062063 5.859228 5.267917 5.569645 6.055221 6.869587 9.035590 9.987468 10.268077 10.798313 11.323436 11.806281 12.049652 0.000000 4.948670 8.746818 6.435643 8.257637 2.145956 2.663587 5.591228 3.410977 4.278677 3.930971 2.804242 1.092623 4.119332 3.945871 2.613334 4.713283 3.670791 6.470831 4.600785 7.876398 10.101138 11.030065 11.436866 11.681441 12.450026 12.674972 13.035573 1.758363 0.000000 5.538719 8.656025 6.664758 7.735272 2.103832 3.344173 5.261936 2.847521 4.086792 4.347856 3.963266 1.095176 2.908591 5.278970 3.735427 6.181372 4.929092 6.381744 6.035181 7.604662 9.900123 11.000357 11.429906 11.764173 12.568739 12.873395 13.248031 1.776348 1.763350 0.000000 5.453910 7.368685 6.041422 5.835747 2.800190 4.052486 3.915297 2.133803 3.267894 4.316006 5.129042 3.264563 1.095015 6.413164 5.217599 7.533127 6.545497 5.277568 7.589825 6.098850 8.389380 9.709352 10.307479 10.495025 11.593424 11.760441 12.265244 3.674213 4.241735 2.822419 0.000000 5.102423 5.908319 4.977678 4.285090 3.431656 4.410942 2.793330 2.158723 2.721760 4.137319 5.736762 4.100318 1.094054 6.820452 6.212005 8.102509 7.597446 4.050470 8.441074 4.629722 6.830118 8.177389 8.719243 9.066093 10.038771 10.341426 10.781184 4.120663 5.168379 3.996348 1.765067 0.000000 5.416821 6.976304 5.587573 5.727236 2.857554 4.103544 3.806277 2.139961 3.209127 4.287498 5.329449 2.878358 1.094624 6.507624 5.644720 7.721411 7.009575 4.960293 7.938029 5.829088 8.029980 9.252000 9.626656 10.189698 10.874717 11.376104 11.688784 2.717332 3.962618 2.646619 1.776246 1.765652 0.000000 3.878410 3.822446 3.197443 2.327665 4.025000 4.322874 1.016657 2.700837 2.030209 3.381441 5.658238 5.135215 2.876380 6.378161 6.520170 7.725858 7.843441 2.064053 8.373049 2.510241 4.798338 6.136459 6.843894 6.915793 8.148497 8.208944 8.756126 5.114057 6.064789 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AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.138643 0.000000 5.170058 2.741417 0.000000 4.394640 2.331178 3.610837 0.000000 3.557703 7.023963 4.725117 6.361365 0.000000 2.408714 7.166969 5.276472 6.041320 1.431694 0.000000 2.848395 3.591198 2.366812 2.717624 3.673002 3.589843 0.000000 3.567798 5.696364 3.316084 5.303796 1.418598 2.303350 2.593587 0.000000 2.464450 4.901847 3.059698 4.085266 2.279141 2.295903 1.403085 1.393728 0.000000 1.269687 5.990557 4.482992 4.666943 2.327652 1.421567 2.418199 2.337959 1.470941 0.000000 3.045875 8.460463 6.650748 7.164695 2.492817 1.429662 4.885620 3.645236 3.668271 2.541400 0.000000 4.756701 8.155982 5.719656 7.621169 1.483310 2.470505 4.934015 2.517760 3.573486 3.590949 3.080031 0.000000 5.023354 5.740413 3.043129 5.943264 2.511343 3.715624 3.434023 1.501456 2.656313 3.822639 4.971529 3.011026 0.000000 3.061565 9.035806 7.532372 7.444919 3.739243 2.449839 5.502115 4.748844 4.474774 3.095309 1.417607 4.229171 6.151300 0.000000 4.297078 9.339596 7.338796 8.220773 2.943860 2.476790 5.847219 4.239302 4.575358 3.695430 1.418715 3.261403 5.338639 2.461871 0.000000 4.319305 10.363393 8.878692 8.708163 4.909383 3.739031 6.854764 6.034628 5.833196 4.457283 2.440401 5.224968 7.391731 1.410565 2.826589 0.000000 5.269218 10.634867 8.721334 9.384009 4.339010 3.759385 7.139125 5.647382 5.914939 4.895823 2.444870 4.477524 6.735932 2.832760 1.411126 2.443990 0.000000 4.207063 2.406319 1.266013 2.472608 4.618741 4.819441 1.377426 3.309729 2.529333 3.762278 6.156149 5.779121 3.590616 6.856822 7.010052 8.207863 8.341651 0.000000 5.286208 11.106218 9.416935 9.608822 5.158556 4.256658 7.581496 6.418802 6.451924 5.211094 2.827160 5.332592 7.650740 2.455747 2.452298 1.414641 1.414156 8.878413 0.000000 4.782492 1.371565 2.472102 1.258106 5.999493 5.968349 2.387805 4.769291 3.772486 4.718054 7.221051 7.203830 5.127595 7.719272 8.171850 9.038896 9.433232 1.540188 9.828160 0.000000 7.067680 1.488365 4.229778 2.759419 8.385218 8.393804 4.813081 7.099496 6.188817 7.125813 9.630605 9.549379 7.219139 10.074782 10.566958 11.368612 11.812200 3.790178 12.186027 2.426276 0.000000 8.466694 2.439519 4.925423 4.246946 9.436444 9.605739 6.024703 8.082357 7.340079 8.410493 10.890734 10.525941 7.955812 11.426568 11.760693 12.740034 13.046308 4.831614 13.505512 3.707407 1.516286 0.000000 9.580299 3.762598 6.334013 5.228364 10.786369 10.881952 7.293994 9.451374 8.644800 9.636533 12.133314 11.899639 9.368083 12.593795 13.032107 13.882425 14.286923 6.168732 14.689183 4.922039 2.519487 1.418206 0.000000 8.861885 2.754546 4.581868 4.979194 9.286011 9.664296 6.185990 7.883252 7.369977 8.602554 11.005223 10.267062 7.497943 11.686420 11.780260 13.028122 13.118587 4.856764 13.702919 4.123508 2.567446 1.415035 2.447025 0.000000 10.884516 4.892901 7.254580 6.577025 11.857954 12.059820 8.480384 10.486984 9.789921 10.863825 13.343092 12.914956 10.247738 13.867716 14.195738 15.171788 15.478226 7.272633 15.941658 6.153247 3.826794 2.455748 1.411418 2.829038 0.000000 10.260212 4.168162 5.790387 6.381565 10.514832 10.976627 7.550806 9.102127 8.687514 9.960760 12.329241 11.431756 8.574839 13.052127 13.059084 14.397152 14.409981 6.200857 15.040833 5.536360 3.857259 2.450094 2.819322 1.414478 2.443619 0.000000 11.195111 5.059383 7.027106 7.073211 11.738987 12.106849 8.596539 10.334870 9.812972 11.013635 13.436945 12.705105 9.897128 14.082751 14.212205 15.414588 15.539376 7.290505 16.109345 6.413972 4.354224 2.838628 2.448574 2.454857 1.414893 1.413024 0.000000 4.855269 8.181245 5.854693 7.610667 2.153828 2.836798 5.027389 2.880314 3.761632 3.772147 3.527902 1.107819 3.335129 4.408452 4.001216 5.464178 5.135480 5.866762 5.775867 7.228691 9.538700 10.518260 11.875571 10.279555 12.892902 11.443123 12.699090 0.000000 5.082057 9.088456 6.703432 8.398546 2.122592 2.696516 5.738499 3.420110 4.340526 4.041899 2.750000 1.100065 4.026759 3.854529 2.605209 4.607711 3.627194 6.688803 4.518780 8.074783 10.457895 11.486061 12.847115 11.272232 13.893933 12.455608 13.717877 1.798302 0.000000 5.613120 8.277385 5.671497 8.041734 2.106993 3.381804 5.337274 2.763435 4.056472 4.382579 4.035307 1.100105 2.691070 5.268211 3.982845 6.216621 5.174827 5.966343 6.182897 7.467111 9.724204 10.573799 11.975315 10.172754 12.903102 11.253662 12.576862 1.803313 1.786482 0.000000 5.655271 6.486557 3.766980 6.771031 2.745819 4.087916 4.267264 2.158547 3.415388 4.428845 5.152673 3.091143 1.105516 6.460222 5.221466 7.582968 6.568405 4.406692 7.638396 5.935601 7.969266 8.639793 10.051061 8.106159 10.878170 9.114737 10.460025 3.688885 3.951610 2.485871 0.000000 5.290642 4.812485 2.074664 5.340571 3.411596 4.435019 3.136116 2.134345 2.827006 4.215392 5.762516 4.081346 1.100017 6.877120 6.210785 8.164527 7.617886 2.882128 8.496007 4.376743 6.300306 6.940779 8.357605 6.425284 9.193957 7.483802 8.812130 4.329313 5.098030 3.786818 1.798090 0.000000 5.549291 6.269009 3.645270 6.516646 2.915289 4.128463 4.075477 2.167694 3.294523 4.350986 5.356392 2.923112 1.107508 6.462581 5.770739 7.702412 7.133501 4.217806 7.999636 5.704544 7.728516 8.410387 9.818792 7.894811 10.655517 8.917257 10.253983 2.938890 4.000707 2.520736 1.788718 1.786468 0.000000 2.378712 3.763329 3.240027 2.217242 4.258399 3.826643 1.036212 3.406136 2.045431 2.452196 4.967517 5.550618 4.415959 5.336652 6.049215 6.649521 7.237412 2.054271 7.503744 2.407389 4.739731 6.103557 7.259208 6.492486 8.535706 7.895901 8.818787 5.597384 6.249926 6.092587 5.230503 4.171458 5.020343 0.000000 2.541842 8.572382 7.302245 6.846272 4.039627 2.662097 5.137262 4.807047 4.289051 2.866039 2.175749 4.616201 6.250670 1.092458 3.447228 2.185002 3.925044 6.508861 3.450496 7.229555 9.527289 10.916283 12.037232 11.258574 13.337374 12.641826 13.619097 4.587470 4.449603 5.689369 6.731944 6.873872 6.513099 4.833677 0.000000 4.736838 9.120645 6.941767 8.255719 2.643622 2.709417 5.765062 3.879763 4.469945 3.921547 2.180609 2.941217 4.759325 3.450080 1.095076 3.920589 2.183192 6.784817 3.447036 8.051227 10.416076 11.516391 12.824050 11.422507 13.923438 12.647535 13.846208 3.896155 2.386702 3.395820 4.453393 5.646713 5.254319 6.130716 4.345128 0.000000 4.791690 10.925549 9.628858 9.120634 5.862488 4.614737 7.493922 6.915815 6.583288 5.149834 3.430614 6.170810 8.308871 2.167465 3.921847 1.095308 3.438264 8.867335 2.179961 9.573425 11.839780 13.255742 14.341156 13.632796 15.663864 15.020868 15.984251 6.289331 5.582225 7.197284 8.572904 9.043969 8.585218 7.167301 2.509396 5.015613 0.000000 6.255247 11.376653 9.367001 10.240143 4.998321 4.643202 7.949414 6.306145 6.709700 5.813148 3.435785 5.019968 7.248958 3.928257 2.170246 3.439103 1.095549 9.083791 2.180660 10.224345 12.584699 13.771676 15.027177 13.782824 16.184412 15.039352 16.194084 5.778372 4.101866 5.542000 6.924297 8.150156 7.661530 8.114283 5.020467 2.507832 4.347234 0.000000 6.282543 12.153391 10.497511 10.607091 6.229614 5.351756 8.648536 7.504090 7.539062 6.282410 3.922278 6.330051 8.713912 3.446769 3.444188 2.182078 2.181259 9.948929 1.095119 10.867946 13.206033 14.540128 15.704624 14.761322 16.968310 16.102303 17.158293 6.763867 5.449048 7.143046 8.658134 9.569762 9.053380 8.535613 4.355851 4.352520 2.514673 2.515184 0.000000 6.988775 2.113233 4.693116 2.723152 8.574216 8.474252 4.983199 7.361323 6.362883 7.169134 9.618996 9.839444 7.618033 10.020346 10.521163 11.249634 11.704803 4.115308 12.045999 2.695093 1.106577 2.187707 2.834262 3.320035 4.178574 4.520808 4.870383 9.915283 10.680489 10.060209 8.301112 6.743872 8.243642 4.773965 9.497683 10.397032 11.696256 12.461033 13.030032 0.000000 6.988080 2.113478 4.695753 2.668944 8.568051 8.466283 4.948796 7.328784 6.330725 7.153463 9.690637 9.686976 7.552999 10.005836 10.736779 11.304374 11.959077 4.097062 12.225290 2.665512 1.106801 2.188460 2.871633 3.287027 4.201880 4.494951 4.867357 9.563463 10.589838 9.949270 8.403146 6.705662 7.961903 4.737735 9.356055 10.682511 11.694621 12.797139 13.239158 1.785968 0.000000 9.536869 4.153561 6.860066 5.146745 11.092016 11.047632 7.490756 9.811660 8.880000 9.737172 12.239500 12.259711 9.884983 12.589216 13.191797 13.839446 14.395066 6.502006 14.703248 5.107662 2.712714 2.184771 1.097848 3.443355 2.174238 3.917155 3.440535 12.223177 13.166878 12.424972 10.603036 8.923842 10.363448 7.302907 11.980842 13.063786 14.226020 15.170894 15.690946 2.744832 2.815374 0.000000 8.200690 2.347453 3.607910 4.674998 8.331446 8.801150 5.428363 6.919331 6.516856 7.820858 10.161955 9.268305 6.450343 10.915980 10.893660 12.266770 12.253203 4.060900 12.892722 3.628124 2.778312 2.170466 3.434863 1.093567 3.922569 2.186131 3.448937 9.299712 10.283995 9.130442 7.044055 5.369058 6.840766 5.871476 10.541648 10.494658 12.920710 12.894642 13.961213 3.571383 3.520286 4.342798 0.000000 11.753937 5.877487 8.316117 7.392608 12.880909 13.031588 9.444408 11.522036 10.778240 11.802465 14.293283 13.957816 11.322092 14.768208 15.166897 16.055517 16.428952 8.276577 16.853049 7.085054 4.693717 3.446117 2.174715 3.924750 1.095725 3.438752 2.181571 13.925967 14.927703 13.969798 11.958009 10.274141 11.732631 9.433263 14.208628 14.921101 16.509815 17.146735 17.866701 4.920580 4.956964 2.497779 5.018263 0.000000 10.709867 4.782655 5.932408 7.082558 10.606070 11.201002 7.918808 9.193535 8.941901 10.289384 12.570980 11.428470 8.496677 13.382064 13.227179 14.733420 14.599663 6.544422 15.310668 6.114333 4.738866 3.439642 3.915110 2.174362 3.438212 1.095799 2.178506 11.454165 12.467852 11.148962 8.960706 7.405159 8.783552 8.384921 13.029855 12.742080 15.411649 15.180434 16.380333 5.433071 5.396025 5.012948 2.513460 4.347023 0.000000 12.261419 6.122790 7.961081 8.166367 12.685473 13.108666 9.629093 11.274805 10.815228 12.046574 14.448540 13.610854 10.753036 15.125441 15.194095 16.461343 16.531071 8.304286 17.133993 7.484698 5.449861 3.934327 3.441936 3.447858 2.181824 2.181371 1.095700 13.605396 14.635116 13.430191 11.275033 9.660771 11.078002 9.885181 14.675830 14.792595 17.046807 17.162786 18.186224 5.944839 5.941346 4.345065 4.355955 2.515539 2.513381 0.000000 0.6370646 0.0574747 0.0536224 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= 282 282 282 282 282 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 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= 14433 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.32D-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= 278 278 278 278 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1236.43820288178 -1235.40038830933 1.037814572448 -1236.43765165340 -1.037263344071 -1236.88615803215 -0.448506378748 -1236.94929181920 -0.063133787045 -1237.03495952673 -0.085667707530 -1237.03932933662 -0.004369809893 -1237.04046758318 -0.001138246564 -1237.04069088554 -0.000223302358 -1237.04072442381 -0.000033538272 -1237.04072937433 -0.000004950513 -1237.04090203343 -0.000172659103 -1237.04090788398 -0.000005850548 -1237.04090634543 0.000001538549 -1237.04090819879 -0.000001853357 -1237.04090827265 -0.000000073863 -1237.04090827545 -0.000000002804 -1237.04090827567 -0.000000000215 -1237.04090827578 -0.000000000113 -1237.04090827586 -0.000000000081 -1237.04090828 20 1.233149019748e+03 -7.434616573336e+03 2.690953687637e+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. 1.07820791e+00 -1.83757255e+00 5.68792331e-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 7 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 1 1 1 1 -0.004353014 0.065434177 -0.019045598 0.008040390 0.011044787 0.007659883 0.000255314 0.035696751 0.034686436 -0.017003398 -0.056834911 -0.030171387 0.026646050 -0.002628135 -0.017179200 0.001259866 0.007455546 0.013397617 -0.028387020 -0.013430822 -0.006457182 0.011334052 -0.038506119 0.007630654 0.026996518 0.040368836 0.010311277 -0.015043456 -0.037863648 -0.005146441 -0.005719760 -0.013338977 0.003296009 0.000247643 -0.006699907 0.009708690 0.006910467 0.000807641 0.001915436 -0.014752041 0.014332552 0.007247223 0.012472698 -0.011441013 -0.004364931 -0.000544550 0.003369360 -0.000802469 0.005612753 -0.001021813 -0.000815932 -0.011060944 -0.017246514 -0.013225137 0.012310049 0.011535633 -0.002437600 0.031743035 0.033359459 0.017648612 -0.033061255 -0.006147180 -0.007557904 0.015824834 -0.015950218 -0.006669474 -0.003954135 -0.003414321 0.011565783 -0.001511441 0.008121799 -0.009884803 -0.004498476 -0.001290604 0.011656887 -0.002355689 0.009352486 -0.007951099 -0.008188522 0.008996108 0.003691914 -0.003657233 -0.001210341 0.009180424 0.001450351 0.006196979 -0.005306556 0.001829788 -0.004652812 -0.002362302 0.004876664 -0.004849661 -0.002988533 -0.005246874 -0.000207615 -0.001054644 0.001420093 -0.005646238 0.006256524 -0.008074902 -0.003836705 -0.006618260 -0.006861622 -0.004274252 -0.000523607 -0.002891404 -0.006511868 -0.000681472 -0.002720351 0.005327340 0.000595062 0.005639202 -0.002552567 -0.001285325 0.004850753 0.004562373 -0.000810329 0.000714256 -0.006628255 0.001565484 0.001659203 -0.002472877 -0.006023012 0.002733127 -0.005577468 0.002781617 0.003772539 -0.001074214 -0.005509506 -0.002805429 -0.000271866 0.006007445 -0.001548694 0.004984319 -0.003905065 -0.004359437 0.004634775 0.001974790 0.065434177 0.014255050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.10157963746 -1237.10159858888 -0.000018951415 -1237.10159833545 0.000000253430 -1237.10159866249 -0.000000327037 -1237.10159869463 -0.000000032145 -1237.10159870728 -0.000000012652 -1237.10159870755 -0.000000000267 -1237.10159870760 -0.000000000048 -1237.10159870757 0.000000000032 -1237.10159871 9 1.231205699620e+03 -7.317161079654e+03 2.632949605916e+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. (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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13252 0.85918 0.97127 0.87119 1.27799 1.06354 1.03448 0.43600 0.36154 0.26010 1.13239 0.85925 0.95407 0.89415 0.98204 1.23093 1.20663 0.15275 0.42772 0.39261 1.13252 0.85918 0.97434 0.86033 1.31013 1.02779 1.03873 0.43329 0.32983 0.26066 1.13255 0.85914 0.97669 0.86357 1.29643 1.02627 1.04857 0.44058 0.33181 0.25952 1.15937 0.83083 0.83709 0.77554 0.98695 1.13541 0.88444 0.08997 0.36554 0.05974 1.15924 0.83090 0.82441 0.76538 0.99435 1.11194 0.94625 0.12722 0.35931 0.13607 1.15912 0.83112 0.82693 0.73418 0.96532 1.10643 1.05704 0.07042 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0.80473 0.27980 0.84285 0.76935 0.83872 0.10240 0.14243 0.09680 1.17439 0.81409 0.74592 0.67294 0.75488 0.95999 0.88306 0.03933 0.17835 0.13147 1.17438 0.81401 0.75521 0.41159 0.89415 0.80833 0.88780 -0.13882 0.12728 -0.10299 1.17437 0.81411 0.74972 0.54739 0.91084 0.80844 0.89788 0.01507 0.23942 0.21091 1.17439 0.81403 0.75118 0.57866 0.95184 0.78565 0.87474 0.14666 0.19367 0.12816 1.17442 0.81416 0.75568 0.51823 0.93008 0.79007 0.88277 0.11715 0.18378 0.06049 1.17442 0.81413 0.75599 0.52048 0.91070 0.79271 0.89770 -0.05052 0.22624 0.17356 1.17442 0.81417 0.75577 0.52757 0.93012 0.79287 0.87934 0.10391 0.20047 0.06060 0.50855 0.24780 0.51050 0.21753 0.51088 0.23399 0.50690 0.25904 0.49526 0.17126 0.50657 0.25716 0.46876 0.14535 0.50961 0.20737 0.51367 0.22356 0.51514 0.25323 0.51560 0.25431 0.51532 0.25206 0.50917 0.24200 0.50870 0.24209 0.51577 0.25613 0.51114 0.20092 0.51616 0.25670 0.51581 0.25614 0.51586 0.25527 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 N 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 H H H H -0.267808 -0.232532 -0.226800 -0.235124 -0.124876 -0.255071 -0.380682 0.353840 0.046864 0.066378 0.453934 -0.650970 -0.794623 -0.359226 -0.382476 -0.213274 -0.210054 0.061748 -0.248378 0.134393 -0.354418 0.369056 -0.368155 -0.398982 -0.226832 -0.215407 -0.239259 0.243649 0.271971 0.255129 0.234066 0.333488 0.236273 0.385890 0.283021 0.262774 0.231626 0.230090 0.232620 0.248832 0.249202 0.228100 0.287946 0.227140 0.228051 0.228868 0.00000 1.15788319e+00 -2.71731806e-01 1.26923945e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9430 -0.6907 3.2261 4.4211 -111.3623 -157.8076 -153.1219 -5.5604 14.8235 -1.2801 29.4017 -17.0437 -12.3580 -5.5604 14.8235 -1.2801 -18.6273 31.5651 75.9787 16.2299 -17.1231 -24.1197 -4.9340 -2.0132 17.3123 2.8096 -19768.7943 -750.8890 -1778.7008 -644.0578 286.8479 -666.8112 323.6421 614.5892 320.2293 -3985.3866 -3834.4827 -408.2481 -207.8755 117.6957 -135.9141 0 -1237.1015987 3.968E-9 1.527E-5 21.8594139,-12.6715675,-9.1878464,-4.1339896,11.0209123,-0.9517051 C01 [X(C20H19N3O4)] 1.1578832 -0.2717318 1.2692395 @ -0.000005063 0.000021541 -0.000022320 -0.000027733 0.000008878 0.000024696 -0.000003183 0.000011222 -0.000023829 -0.000015972 -0.000013526 0.000012015 0.000023598 -0.000004606 -0.000022035 0.000005905 0.000004975 -0.000011439 -0.000013650 -0.000030514 0.000018878 -0.000063995 -0.000006252 0.000016662 0.000004416 -0.000000579 0.000012281 0.000010845 -0.000030847 0.000033711 0.000001334 -0.000002395 0.000002719 0.000015709 0.000010915 0.000028228 0.000017727 -0.000003427 -0.000004892 0.000003371 0.000004538 0.000004326 -0.000002977 0.000005307 0.000001871 -0.000002517 0.000002371 0.000001225 0.000005473 0.000003884 -0.000001937 0.000031335 0.000005389 0.000007628 -0.000000480 -0.000001598 0.000004925 0.000002158 0.000012396 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AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000044144 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12591.inp" -scrdir="/scratch/" chk=000044144-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 000044144 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 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000154 0.000043 0.124230 0.025594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2215.9041591859 308 724 308 96 96 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 0 346.23169999999976 AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.138642 0.000000 5.170057 2.741417 0.000000 4.394639 2.331178 3.610836 0.000000 3.557703 7.023962 4.725117 6.361364 0.000000 2.408715 7.166970 5.276473 6.041320 1.431695 0.000000 2.848395 3.591198 2.366812 2.717624 3.673002 3.589844 0.000000 3.567798 5.696364 3.316084 5.303796 1.418598 2.303350 2.593588 0.000000 2.464450 4.901846 3.059697 4.085265 2.279141 2.295904 1.403085 1.393729 0.000000 1.269686 5.990556 4.482992 4.666942 2.327652 1.421568 2.418199 2.337959 1.470941 0.000000 3.045875 8.460462 6.650748 7.164695 2.492817 1.429662 4.885621 3.645236 3.668271 2.541400 0.000000 4.756701 8.155981 5.719656 7.621168 1.483310 2.470505 4.934015 2.517760 3.573486 3.590949 3.080031 0.000000 5.023354 5.740412 3.043129 5.943264 2.511342 3.715625 3.434023 1.501456 2.656313 3.822639 4.971529 3.011026 0.000000 3.061565 9.035806 7.532372 7.444919 3.739243 2.449838 5.502115 4.748844 4.474774 3.095309 1.417608 4.229171 6.151300 0.000000 4.297079 9.339596 7.338796 8.220773 2.943861 2.476790 5.847220 4.239302 4.575358 3.695431 1.418715 3.261404 5.338640 2.461872 0.000000 4.319305 10.363393 8.878693 8.708163 4.909384 3.739031 6.854764 6.034628 5.833197 4.457284 2.440401 5.224968 7.391731 1.410566 2.826589 0.000000 5.269218 10.634866 8.721334 9.384008 4.339010 3.759385 7.139124 5.647381 5.914938 4.895822 2.444869 4.477523 6.735932 2.832760 1.411125 2.443991 0.000000 4.207062 2.406319 1.266014 2.472607 4.618741 4.819441 1.377425 3.309729 2.529332 3.762277 6.156149 5.779121 3.590616 6.856821 7.010052 8.207863 8.341650 0.000000 5.286208 11.106218 9.416935 9.608822 5.158557 4.256657 7.581495 6.418802 6.451924 5.211093 2.827160 5.332591 7.650740 2.455747 2.452298 1.414641 1.414157 8.878412 0.000000 4.782492 1.371565 2.472101 1.258106 5.999492 5.968350 2.387804 4.769290 3.772485 4.718054 7.221050 7.203830 5.127595 7.719272 8.171849 9.038896 9.433232 1.540187 9.828160 0.000000 7.067679 1.488365 4.229777 2.759419 8.385217 8.393805 4.813080 7.099496 6.188817 7.125812 9.630604 9.549378 7.219139 10.074781 10.566958 11.368612 11.812200 3.790178 12.186026 2.426276 0.000000 8.466695 2.439520 4.925423 4.246947 9.436444 9.605740 6.024703 8.082358 7.340079 8.410493 10.890735 10.525941 7.955813 11.426569 11.760693 12.740034 13.046308 4.831615 13.505512 3.707408 1.516287 0.000000 9.580299 3.762598 6.334013 5.228365 10.786369 10.881953 7.293994 9.451375 8.644800 9.636534 12.133315 11.899639 9.368083 12.593795 13.032108 13.882426 14.286923 6.168733 14.689183 4.922040 2.519488 1.418206 0.000000 8.861885 2.754546 4.581868 4.979194 9.286011 9.664297 6.185990 7.883252 7.369977 8.602554 11.005223 10.267062 7.497943 11.686420 11.780260 13.028123 13.118586 4.856765 13.702919 4.123508 2.567447 1.415035 2.447025 0.000000 10.884516 4.892901 7.254580 6.577025 11.857953 12.059821 8.480384 10.486984 9.789921 10.863825 13.343092 12.914956 10.247738 13.867716 14.195738 15.171789 15.478226 7.272633 15.941658 6.153247 3.826794 2.455747 1.411418 2.829038 0.000000 10.260213 4.168163 5.790387 6.381566 10.514832 10.976628 7.550806 9.102128 8.687514 9.960760 12.329242 11.431756 8.574840 13.052127 13.059085 14.397153 14.409981 6.200858 15.040833 5.536360 3.857260 2.450093 2.819321 1.414479 2.443618 0.000000 11.195111 5.059383 7.027106 7.073212 11.738987 12.106850 8.596540 10.334870 9.812972 11.013635 13.436945 12.705105 9.897128 14.082752 14.212205 15.414589 15.539376 7.290505 16.109345 6.413972 4.354225 2.838628 2.448574 2.454858 1.414892 1.413024 0.000000 4.855269 8.181244 5.854693 7.610667 2.153828 2.836797 5.027389 2.880314 3.761632 3.772147 3.527902 1.107818 3.335129 4.408452 4.001216 5.464178 5.135479 5.866762 5.775866 7.228690 9.538700 10.518261 11.875572 10.279555 12.892902 11.443124 12.699091 0.000000 5.082057 9.088455 6.703432 8.398546 2.122592 2.696516 5.738499 3.420110 4.340526 4.041899 2.750000 1.100065 4.026759 3.854529 2.605210 4.607711 3.627194 6.688803 4.518780 8.074783 10.457895 11.486061 12.847115 11.272232 13.893933 12.455609 13.717878 1.798301 0.000000 5.613120 8.277385 5.671498 8.041734 2.106993 3.381804 5.337274 2.763434 4.056472 4.382579 4.035307 1.100105 2.691070 5.268211 3.982844 6.216621 5.174826 5.966343 6.182896 7.467111 9.724203 10.573799 11.975315 10.172755 12.903102 11.253663 12.576862 1.803313 1.786482 0.000000 5.655270 6.486556 3.766980 6.771030 2.745819 4.087916 4.267264 2.158547 3.415388 4.428845 5.152673 3.091142 1.105516 6.460222 5.221466 7.582969 6.568405 4.406692 7.638395 5.935600 7.969266 8.639793 10.051061 8.106159 10.878170 9.114737 10.460025 3.688885 3.951610 2.485871 0.000000 5.290642 4.812484 2.074663 5.340570 3.411596 4.435020 3.136117 2.134345 2.827006 4.215392 5.762517 4.081346 1.100018 6.877121 6.210786 8.164527 7.617886 2.882128 8.496008 4.376742 6.300305 6.940779 8.357605 6.425284 9.193957 7.483802 8.812130 4.329313 5.098030 3.786819 1.798090 0.000000 5.549291 6.269009 3.645270 6.516646 2.915288 4.128464 4.075478 2.167694 3.294524 4.350986 5.356392 2.923111 1.107508 6.462581 5.770739 7.702412 7.133500 4.217806 7.999635 5.704543 7.728516 8.410387 9.818793 7.894811 10.655517 8.917257 10.253983 2.938891 4.000707 2.520736 1.788717 1.786467 0.000000 2.378711 3.763329 3.240027 2.217242 4.258399 3.826643 1.036212 3.406136 2.045431 2.452196 4.967517 5.550618 4.415959 5.336652 6.049216 6.649521 7.237411 2.054270 7.503743 2.407389 4.739730 6.103557 7.259209 6.492486 8.535706 7.895901 8.818788 5.597384 6.249926 6.092587 5.230502 4.171459 5.020343 0.000000 2.541842 8.572382 7.302245 6.846272 4.039628 2.662097 5.137262 4.807047 4.289051 2.866040 2.175749 4.616201 6.250670 1.092458 3.447229 2.185002 3.925044 6.508860 3.450496 7.229555 9.527289 10.916284 12.037233 11.258574 13.337374 12.641826 13.619097 4.587469 4.449604 5.689369 6.731944 6.873872 6.513099 4.833677 0.000000 4.736838 9.120645 6.941768 8.255719 2.643623 2.709417 5.765063 3.879763 4.469945 3.921547 2.180609 2.941217 4.759325 3.450080 1.095076 3.920589 2.183191 6.784817 3.447035 8.051227 10.416076 11.516392 12.824050 11.422508 13.923439 12.647536 13.846209 3.896155 2.386702 3.395819 4.453394 5.646714 5.254319 6.130716 4.345128 0.000000 4.791691 10.925549 9.628858 9.120634 5.862489 4.614737 7.493923 6.915816 6.583288 5.149834 3.430614 6.170810 8.308871 2.167466 3.921847 1.095307 3.438264 8.867335 2.179961 9.573425 11.839779 13.255742 14.341157 13.632796 15.663864 15.020869 15.984251 6.289331 5.582226 7.197284 8.572904 9.043970 8.585218 7.167301 2.509396 5.015612 0.000000 6.255248 11.376652 9.367001 10.240143 4.998321 4.643202 7.949414 6.306144 6.709700 5.813148 3.435785 5.019968 7.248958 3.928258 2.170246 3.439103 1.095549 9.083790 2.180660 10.224345 12.584699 13.771677 15.027177 13.782824 16.184412 15.039352 16.194085 5.778371 4.101866 5.542000 6.924297 8.150157 7.661530 8.114283 5.020468 2.507832 4.347234 0.000000 6.282543 12.153390 10.497510 10.607090 6.229615 5.351755 8.648536 7.504089 7.539061 6.282410 3.922278 6.330051 8.713912 3.446769 3.444187 2.182077 2.181260 9.948928 1.095120 10.867945 13.206032 14.540128 15.704624 14.761322 16.968310 16.102303 17.158293 6.763867 5.449049 7.143046 8.658134 9.569762 9.053379 8.535612 4.355851 4.352519 2.514672 2.515185 0.000000 6.988774 2.113233 4.693115 2.723152 8.574215 8.474252 4.983199 7.361323 6.362882 7.169133 9.618995 9.839443 7.618033 10.020346 10.521163 11.249633 11.704802 4.115308 12.045998 2.695093 1.106576 2.187707 2.834263 3.320035 4.178575 4.520808 4.870383 9.915283 10.680489 10.060208 8.301111 6.743872 8.243642 4.773964 9.497683 10.397032 11.696256 12.461033 13.030031 0.000000 6.988080 2.113479 4.695753 2.668944 8.568050 8.466283 4.948795 7.328784 6.330725 7.153463 9.690637 9.686976 7.552999 10.005836 10.736779 11.304374 11.959076 4.097062 12.225290 2.665513 1.106800 2.188461 2.871634 3.287028 4.201880 4.494951 4.867358 9.563463 10.589838 9.949270 8.403146 6.705661 7.961903 4.737735 9.356054 10.682511 11.694620 12.797139 13.239157 1.785968 0.000000 9.536869 4.153561 6.860066 5.146746 11.092016 11.047633 7.490757 9.811661 8.880000 9.737172 12.239501 12.259712 9.884983 12.589217 13.191798 13.839447 14.395065 6.502007 14.703248 5.107663 2.712715 2.184771 1.097848 3.443355 2.174238 3.917155 3.440535 12.223177 13.166879 12.424973 10.603036 8.923842 10.363449 7.302907 11.980842 13.063787 14.226021 15.170895 15.690946 2.744833 2.815375 0.000000 8.200690 2.347453 3.607910 4.674998 8.331445 8.801151 5.428363 6.919331 6.516856 7.820857 10.161955 9.268305 6.450343 10.915980 10.893660 12.266771 12.253203 4.060900 12.892722 3.628123 2.778313 2.170466 3.434863 1.093567 3.922568 2.186131 3.448937 9.299712 10.283995 9.130442 7.044055 5.369058 6.840767 5.871477 10.541648 10.494658 12.920710 12.894642 13.961213 3.571383 3.520287 4.342798 0.000000 11.753937 5.877488 8.316117 7.392608 12.880909 13.031589 9.444407 11.522036 10.778240 11.802465 14.293283 13.957816 11.322093 14.768208 15.166898 16.055517 16.428951 8.276578 16.853049 7.085055 4.693717 3.446116 2.174715 3.924750 1.095726 3.438752 2.181571 13.925968 14.927703 13.969799 11.958009 10.274141 11.732631 9.433264 14.208628 14.921101 16.509815 17.146735 17.866700 4.920581 4.956965 2.497779 5.018263 0.000000 10.709867 4.782655 5.932408 7.082558 10.606069 11.201003 7.918808 9.193534 8.941901 10.289384 12.570980 11.428469 8.496676 13.382064 13.227179 14.733420 14.599662 6.544422 15.310667 6.114333 4.738866 3.439642 3.915110 2.174362 3.438212 1.095800 2.178506 11.454165 12.467852 11.148961 8.960706 7.405158 8.783552 8.384921 13.029855 12.742080 15.411649 15.180434 16.380332 5.433071 5.396026 5.012949 2.513460 4.347023 0.000000 12.261419 6.122790 7.961081 8.166368 12.685473 13.108667 9.629093 11.274805 10.815228 12.046574 14.448540 13.610854 10.753036 15.125441 15.194096 16.461344 16.531071 8.304287 17.133993 7.484698 5.449862 3.934327 3.441936 3.447859 2.181824 2.181371 1.095700 13.605397 14.635116 13.430192 11.275034 9.660771 11.078002 9.885182 14.675830 14.792595 17.046807 17.162786 18.186224 5.944840 5.941347 4.345066 4.355956 2.515540 2.513381 0.000000 C20H19N3O4 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 0 346.23169999999976 AuxInfo=1/0/N:13,12,27,19,25,26,16,17,23,24,14,15,21,8,22,11,9,18,10,20,7,5,6,3,1,4,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:46O1OO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s3s7;s16s17;s2s4s18;s2;s21;s22;s22;s23;s24;s25s26;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6370646 0.0574747 0.0536224 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= 14433 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.32D-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= 278 278 278 278 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1236.54173232522 -1236.63855150645 -0.096819181232 -1236.82252678953 -0.183975283072 -1235.56186983989 1.260656949639 -1237.00159253095 -1.439722691066 -1237.01359820375 -0.012005672794 -1237.02642569005 -0.012827486305 -1237.09983162658 -0.073405936525 -1237.10129030381 -0.001458677232 -1237.10146901315 -0.000178709342 -1237.10153151450 -0.000062501349 -1237.10154036768 -0.000008853185 -1237.10163837938 -0.000098011695 -1237.10164252025 -0.000004140869 -1237.10163732023 0.000005200020 -1237.10164458863 -0.000007268402 -1237.10164492021 -0.000000331579 -1237.10164492496 -0.000000004746 -1237.10164492518 -0.000000000226 -1237.10164492523 -0.000000000050 -1237.10164492523 0.000000000000 -1237.10164493 21 1.231205546299e+03 -7.317161054789e+03 2.632949704379e+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= 590000000 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= 2.04D-14 1.00D-09 XBig12= 9.94D+02 2.00D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.93D+02 4.37D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.56D+00 1.07D-01. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.07D-03 1.79D-03. 109 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.92D-07 2.83D-05. 18 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.75D-11 2.39D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.41D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.691 -11.081 257.925 9.106 15.459 129.699 686.310 -12.614 586.051 21.630 63.366 223.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5793.900S 2017-05-11T14:47:30.000+02:00 -18.82575 -18.78057 -18.75361 -18.74169 -14.09007 -14.08522 -14.05685 -10.04630 -10.02298 -10.00667 -9.97454 -9.97073 -9.96625 -9.96006 -9.95457 -9.92239 -9.92122 -9.91959 -9.91663 -9.91502 -9.91497 -9.90927 -9.90842 -9.90608 -9.90569 -9.90439 -9.90218 -1.03265 -0.99382 -0.96282 -0.95273 -0.93560 -0.87485 -0.82578 -0.78098 -0.77806 -0.75318 -0.71644 -0.69817 -0.68874 -0.67591 -0.67363 -0.65016 -0.64435 -0.61626 -0.57657 -0.57280 -0.56133 -0.54666 -0.54103 -0.52532 -0.51125 -0.50124 -0.48318 -0.46800 -0.45933 -0.45312 -0.44768 -0.43976 -0.43721 -0.42158 -0.41357 -0.41010 -0.40602 -0.40124 -0.39819 -0.39505 -0.39008 -0.38618 -0.38292 -0.37908 -0.37612 -0.37255 -0.37041 -0.35674 -0.35476 -0.34704 -0.33680 -0.32830 -0.32306 -0.31905 -0.31677 -0.30625 -0.30068 -0.29758 -0.29191 -0.27600 -0.26952 -0.25448 -0.23888 -0.22623 -0.22105 -0.22013 -0.21321 -0.20816 -0.18522 -0.10425 -0.06700 -0.04872 -0.04085 -0.03653 -0.03566 0.00945 0.03614 0.04630 0.05545 0.06954 0.07765 0.08273 0.08749 0.09142 0.09375 0.09558 0.10037 0.10668 0.11730 0.12394 0.12916 0.13199 0.13341 0.13797 0.14210 0.14568 0.14894 0.15139 0.15407 0.16432 0.16482 0.17100 0.17592 0.18233 0.18566 0.19593 0.19792 0.20069 0.20283 0.20880 0.21516 0.21773 0.22314 0.22984 0.23399 0.23584 0.23959 0.25206 0.25515 0.26740 0.26929 0.27184 0.27478 0.27699 0.27980 0.28528 0.28898 0.29190 0.30565 0.30887 0.31739 0.32455 0.33201 0.33452 0.33644 0.33816 0.34222 0.34574 0.35208 0.35734 0.36172 0.36430 0.36511 0.36859 0.37341 0.37967 0.38305 0.38327 0.39243 0.39707 0.39897 0.40213 0.40379 0.40647 0.41284 0.41631 0.42038 0.42882 0.43089 0.43691 0.43990 0.45238 0.45745 0.46295 0.47276 0.47661 0.47842 0.48155 0.48756 0.49786 0.50134 0.51468 0.52420 0.52764 0.56194 0.57630 0.58205 0.59226 0.60136 0.60803 0.60883 0.61108 0.62054 0.62846 0.64332 0.64684 0.65736 0.67121 0.69051 0.69386 0.70460 0.70702 0.71593 0.71986 0.73378 0.75196 0.76145 0.78280 0.79029 0.80511 0.81794 0.83803 0.84212 0.86508 0.86729 0.88543 0.89244 0.90030 0.90614 0.91153 0.91730 0.93300 0.94811 0.95252 0.96569 0.96608 0.97651 0.98966 1.00405 1.01703 1.03030 1.03185 1.03612 1.04539 1.05668 1.06863 1.07337 1.08709 1.09255 1.10470 1.11473 1.11975 1.12801 1.15470 1.17120 1.17395 1.18886 1.22203 1.25298 1.26580 1.28015 1.31181 1.31918 1.33543 1.35150 1.41524 1.45439 1.48270 1.48429 1.53343 1.62471 1.70649 1.71741 1.75776 22.28630 22.30969 22.34091 22.36836 22.51912 22.52720 22.52796 22.54114 22.54748 22.55423 22.57106 22.58606 22.62099 22.63106 22.65041 22.66646 22.67834 22.70306 22.75948 22.77485 31.46254 31.49132 31.52087 41.49976 41.51860 41.55044 41.56922 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 N 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 H H H H -0.267811 -0.232554 -0.226839 -0.235133 -0.124812 -0.255043 -0.380686 0.353794 0.046851 0.066379 0.453722 -0.651019 -0.794644 -0.359078 -0.382552 -0.213235 -0.210022 0.061800 -0.248427 0.134441 -0.354406 0.369088 -0.368191 -0.399143 -0.226817 -0.215435 -0.239246 0.243655 0.271991 0.255136 0.234069 0.333516 0.236286 0.385890 0.283016 0.262801 0.231611 0.230090 0.232657 0.248845 0.249217 0.228124 0.288015 0.227137 0.228083 0.228879 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 N N C C C C C C C C C C C C C C C C C C C C -0.267811 -0.232554 -0.226839 -0.235133 -0.124812 -0.255043 0.005204 0.353794 0.046851 0.066379 0.453722 0.119763 0.009226 -0.076062 -0.119751 0.018376 0.020068 0.061800 -0.015771 0.134441 0.143656 0.369088 -0.140067 -0.111128 0.000321 0.012649 -0.010367 0.00000 1.07871773e+00 1.34024336e+00 -2.56431347e-01 4.36690945e+02 -1.10808845e+01 2.57925362e+02 9.10558373e+00 1.54586023e+01 1.29699125e+02 -0.0006 0.0007 0.0009 1.2140 2.4638 6.5858 9.1891 11.8497 28.1421 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 9.1277 11.7014 28.1245 31.5556 37.1594 55.5199 58.9420 73.3079 90.1671 115.7865 130.5125 149.8489 166.9181 169.6265 190.7891 194.3501 205.2409 226.7484 238.6963 249.7476 258.7155 281.1019 298.2366 336.8887 370.9873 394.9995 401.8672 408.8230 421.4996 441.0633 459.5863 499.7205 506.0164 513.5618 566.2004 571.5544 580.5687 613.8900 614.8095 616.4451 649.4367 662.1929 697.8478 703.5068 722.5899 738.0925 757.2023 760.8770 772.6414 797.1573 833.5616 844.5667 857.4820 859.3922 885.5250 910.7338 914.2371 921.2092 952.0251 972.8760 982.9513 986.5454 989.1925 991.9927 992.9695 1010.8345 1013.3858 1029.0132 1036.9295 1052.7993 1067.4961 1081.7739 1085.8719 1100.2093 1123.5913 1130.9478 1173.3004 1173.9044 1186.5521 1190.3167 1198.6496 1199.5913 1205.6174 1215.2998 1237.0975 1289.5366 1316.2766 1320.5637 1342.8849 1350.9009 1367.0013 1386.1010 1387.8266 1409.4493 1434.2937 1438.8381 1446.0543 1460.4240 1461.0654 1476.6362 1485.3039 1487.2681 1488.1088 1496.9092 1521.2971 1590.9292 1591.6034 1603.9996 1606.7009 1609.3272 1620.7889 1629.9949 1650.8162 2971.6345 2976.1022 2989.5762 3045.4947 3051.5671 3091.0402 3105.2611 3112.8668 3129.1044 3131.0626 3133.0951 3141.6756 3143.1546 3154.3333 3160.4997 3167.3516 3175.6045 3188.0287 3352.1840 6.0200 3.7744 7.0257 6.1813 5.7432 5.4708 4.6630 5.5559 5.0483 5.2080 4.0908 3.3885 5.9942 4.1697 1.1546 2.9065 5.3218 1.2516 6.2655 4.2612 8.2758 3.8315 5.3495 2.8776 5.9286 7.1532 2.8610 2.9636 5.7524 5.1842 2.8074 3.6131 8.9209 9.3132 5.8895 5.4146 6.0215 6.3089 6.4935 6.1679 5.5267 6.3404 2.1753 2.4373 9.2116 1.3111 2.1288 9.7635 3.4319 5.4710 4.7318 1.2822 1.1512 1.2500 8.0554 1.3165 1.6903 2.3357 7.5245 1.3674 1.3948 4.8801 6.2428 1.5343 1.3869 1.4929 3.3519 2.1731 1.9351 1.4662 2.5506 1.8874 1.5996 1.8435 3.1348 1.9143 1.0518 1.0512 1.2206 1.1695 2.7593 4.3019 1.0891 2.3134 3.8912 3.5020 1.4784 1.5272 3.3905 1.5892 4.1397 8.5035 5.4050 1.2620 1.1941 2.1876 2.1389 1.0838 1.0758 1.1077 1.8764 1.2024 2.3276 1.0750 2.2443 6.4663 6.5030 7.5801 8.0513 6.9000 5.9925 9.7620 8.0981 1.0390 1.0436 1.0569 1.1054 1.0963 1.0902 1.0986 1.0879 1.0869 1.0856 1.1010 1.0891 1.0930 1.0943 1.0982 1.0993 1.0972 1.0966 1.0757 0.0003 0.0003 0.0033 0.0036 0.0047 0.0099 0.0095 0.0176 0.0242 0.0411 0.0411 0.0448 0.0984 0.0707 0.0248 0.0647 0.1321 0.0379 0.2103 0.1566 0.3264 0.1784 0.2803 0.1924 0.4807 0.6576 0.2722 0.2918 0.6021 0.5942 0.3494 0.5316 1.3458 1.4472 1.1124 1.0422 1.1958 1.4008 1.4461 1.3810 1.3734 1.6381 0.6241 0.7107 2.8338 0.4208 0.7191 3.3303 1.2071 2.0484 1.9371 0.5389 0.4987 0.5440 3.7217 0.6433 0.8324 1.1678 4.0181 0.7625 0.7940 2.7984 3.5991 0.8896 0.8057 0.8988 2.0281 1.3557 1.2259 0.9575 1.7125 1.3013 1.1113 1.3147 2.3318 1.4426 0.8531 0.8535 1.0125 0.9762 2.3358 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