Gaussian 09 GINC-KIMIK2028 CBGUSER 000033082 EM64L-G09RevD.01 2-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 302.2221999999998 0 1 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000033082.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 000033082 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 16 16 14 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 16 19 12 6 7 10 5 8 9 11 8 25 26 9 27 28 29 30 31 32 33 34 35 12 36 13 14 15 17 37 18 38 17 18 39 40 20 21 22 41 23 42 24 43 24 44 45 1.361 1.3849 1.2221 1.4671 1.4672 1.4617 1.3493 1.4645 1.4658 1.2867 1.5311 1.0968 1.0985 1.5313 1.0985 1.0967 1.0969 1.0981 1.0982 1.0966 1.0961 1.0957 1.0958 1.4914 1.1042 1.4788 1.3825 1.3829 1.3949 1.0849 1.3949 1.086 1.3949 1.395 1.0868 1.0866 1.3829 1.3831 1.3949 1.0861 1.3949 1.0857 1.3947 1.0863 1.3948 1.0862 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 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 A80 16 6 6 7 5 5 8 4 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 3 3 3 33 33 34 5 5 12 2 2 11 12 12 14 13 13 17 13 13 18 1 1 17 14 14 16 15 15 16 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 7 10 10 8 9 9 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 33 34 35 34 35 35 12 36 36 11 13 13 14 15 15 17 37 37 18 38 38 17 18 18 16 39 39 16 40 40 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 117.6997 110.2 110.7697 110.7624 115.0723 116.2904 111.5239 112.3331 110.8973 109.8006 110.8783 108.2954 109.5841 107.2817 110.9536 110.8919 109.7605 109.5618 108.2807 107.2862 111.8725 109.5568 110.0017 108.3572 109.9438 106.971 111.841 109.7924 110.6607 109.8523 107.8177 106.7298 112.2767 110.5254 110.5273 108.3287 108.3337 106.6502 118.0677 126.517 115.4144 116.6455 123.2521 120.101 119.1301 119.1103 121.7596 119.1209 122.8582 118.019 119.1254 121.8975 118.9771 119.9973 120.0022 120.0004 120.0034 118.3945 121.5854 119.9903 119.6864 120.3233 119.1502 119.1266 121.7232 119.1427 122.2702 118.5703 119.1286 120.9396 119.9319 119.9992 120.0167 119.9833 120.006 119.9959 119.998 120.0003 120.0033 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 19 19 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 36 36 2 2 11 11 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 18 18 1 1 17 17 1 1 21 21 1 1 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 17 18 20 21 8 25 26 8 25 26 9 27 28 9 27 28 33 34 35 33 34 35 11 11 6 29 30 6 29 30 7 31 32 7 31 32 12 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 13 2 13 14 15 14 15 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -44.998 134.9285 -45.0085 135.0257 -57.4512 -177.0944 64.5297 179.6252 59.982 -58.3938 57.4074 -64.5933 177.0421 -179.6647 58.3345 -60.0301 61.2936 -59.7867 -177.6183 -61.3035 177.6162 59.7846 -150.006 76.9222 171.5318 51.3495 -65.9698 -53.2196 -173.4019 69.2788 -172.211 65.5762 -51.9828 53.1271 -69.0857 173.3553 179.818 0.1701 55.6732 176.5542 -66.8582 176.2134 -62.9057 53.6819 -67.0606 53.8203 170.408 -55.5157 66.6628 -177.3921 67.2577 -170.5637 -54.6186 -176.0314 -53.8528 62.0923 -89.7255 89.857 89.9612 -90.4563 179.5436 -0.4352 -0.0102 -179.9889 -179.9728 0.5299 0.0053 -179.4919 179.9804 -0.0083 0.0023 -179.9864 -0.0154 -178.5542 179.5062 0.9674 0.0001 -179.9633 179.9892 0.0257 179.9444 -1.5645 0.0179 178.509 -179.9367 0.0265 -0.0102 179.953 -179.9638 -1.4773 0.001 178.4875 179.9658 -0.0524 0.001 179.9828 -0.0027 179.6632 -178.5455 1.1204 -0.0014 -179.9872 -179.9834 0.0308 0.0023 179.9141 -179.6637 0.2482 -0.0002 -179.9121 179.9856 0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13681 LenP2D= 42101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.37D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00211 0.00527 0.00652 0.00707 0.00817 0.01019 0.01190 0.01843 0.02006 0.02062 0.02141 0.02153 0.02156 0.02158 0.02159 0.02161 0.02168 0.02175 0.02189 0.02204 0.02224 0.02234 0.02245 0.02263 0.02273 0.02321 0.02368 0.02732 0.02833 0.02982 0.03672 0.04265 0.04620 0.04735 0.04960 0.05431 0.05738 0.06115 0.06154 0.07087 0.07552 0.07979 0.08957 0.09028 0.09104 0.09147 0.09177 0.09977 0.12585 0.14947 0.15403 0.15883 0.15918 0.15966 0.15979 0.15996 0.15998 0.16002 0.16003 0.16015 0.16019 0.16061 0.16100 0.16349 0.18152 0.20932 0.21679 0.21808 0.21983 0.22008 0.22751 0.23160 0.23492 0.23981 0.24262 0.24715 0.24816 0.26921 0.28027 0.29245 0.29591 0.30980 0.32360 0.33223 0.33567 0.33651 0.33849 0.33895 0.33934 0.34031 0.34041 0.34056 0.34114 0.34120 0.34164 0.34210 0.34898 0.35151 0.35213 0.35224 0.35252 0.35260 0.35292 0.35296 0.35335 0.35447 0.35762 0.36524 0.36872 0.41398 0.42394 0.42495 0.42994 0.43584 0.46265 0.46358 0.46516 0.46692 0.47565 0.47695 0.48225 0.48452 0.49476 0.53062 0.59699 0.66606 0.75021 0.89270 RFO step: Lambda=-1.10129091D-08. 1 2 3 0.00236079 0.00000329 0.00000000 0.00000143 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.67192 2.68275 2.42573 2.80000 2.79547 2.79021 2.57044 2.79330 2.80181 2.51166 2.90311 2.08837 2.11754 2.91253 2.11812 2.08887 2.08245 2.09839 2.09905 2.08578 2.11438 2.08686 2.08704 2.79696 2.08293 2.84079 2.68802 2.69244 2.66307 2.06298 2.65280 2.06879 2.67406 2.67303 2.06799 2.06728 2.67337 2.66790 2.66921 2.06819 2.66877 2.06748 2.67385 2.07053 2.67382 2.07022 2.06942 2.11886 1.91946 1.96816 1.96398 2.00259 2.17882 2.03033 2.12744 1.91804 1.90226 1.94775 1.89975 1.91075 1.88441 1.94010 1.94628 1.90276 1.89853 1.89357 1.88096 1.93421 1.87467 1.91399 1.94340 1.90158 1.89546 1.92407 1.91907 1.90846 1.92219 1.89675 1.89282 1.97876 1.91195 1.91367 1.88639 1.88658 1.88399 2.16615 2.16647 1.95011 2.02104 2.08502 2.17712 2.18011 2.03699 2.06602 2.11060 2.07777 2.09476 2.11646 2.05508 2.11161 2.15393 2.02019 2.10692 2.08423 2.09932 2.09954 2.08206 2.12437 2.07676 2.13906 2.02596 2.11460 2.07595 2.10100 2.10614 2.08092 2.07760 2.12466 2.10571 2.08161 2.09582 2.10208 2.08494 2.09617 2.08703 2.09779 2.09834 -0.53747 2.67418 -0.70280 2.52845 -1.07475 3.12797 1.04836 3.00079 0.92032 -1.15929 1.06536 -1.05649 -3.13126 -3.00783 1.15350 -0.92126 1.09820 -1.01040 -3.07489 -1.08543 3.08915 1.02466 2.85601 0.12798 2.65928 0.53291 -1.52385 -0.85920 -2.98557 1.24085 -2.72742 1.43322 -0.64318 0.83359 -1.28895 2.91784 3.11691 -0.05994 0.95175 3.03734 -1.15568 3.03376 -1.16384 0.92633 -1.19331 0.89228 2.98245 -0.91618 1.20451 -3.00752 1.23332 -2.92918 -0.85802 -3.00821 -0.88753 1.18364 3.05902 -0.07758 -0.05115 3.09544 3.03272 -0.09649 -0.11403 3.03994 -3.11881 0.03377 0.01022 -3.12039 3.12557 -0.00886 -0.00449 -3.13891 -0.00465 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-0.00009 0.00001 0.00006 0.00003 0.00003 -0.00006 -0.00007 0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00010 -0.00010 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00013 0.00011 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00172 0.00154 -0.00183 -0.00170 -0.00005 -0.00009 -0.00009 -0.00013 -0.00017 -0.00017 0.00010 0.00013 0.00013 0.00018 0.00021 0.00021 0.00021 0.00022 0.00021 0.00016 0.00017 0.00017 -0.00065 -0.00012 0.00064 0.00064 0.00068 0.00013 0.00013 0.00017 -0.00062 -0.00065 -0.00066 -0.00006 -0.00009 -0.00009 0.00035 -0.00025 -0.00007 -0.00007 -0.00009 -0.00003 -0.00003 -0.00005 -0.00007 -0.00007 -0.00008 -0.00005 -0.00001 0.00005 -0.00010 -0.00005 0.00000 -0.00008 -0.00004 0.00001 -0.00138 -0.00139 -0.00084 -0.00085 -0.00190 -0.00155 -0.00189 -0.00154 0.00041 0.00046 0.00005 0.00010 -0.00030 -0.00025 0.00003 0.00008 -0.00008 -0.00012 -0.00013 -0.00016 -0.00008 -0.00004 -0.00013 -0.00010 -0.00015 -0.00011 0.00003 0.00006 0.00022 0.00019 0.00005 0.00001 0.00013 0.00014 -0.00001 0.00000 -0.00014 -0.00012 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 2.67191 2.68278 2.42576 2.79998 2.79544 2.79017 2.57048 2.79332 2.80186 2.51166 2.90310 2.08837 2.11754 2.91252 2.11813 2.08887 2.08246 2.09838 2.09905 2.08579 2.11438 2.08686 2.08704 2.79696 2.08292 2.84072 2.68802 2.69244 2.66308 2.06298 2.65277 2.06879 2.67406 2.67306 2.06798 2.06728 2.67337 2.66788 2.66920 2.06819 2.66879 2.06748 2.67386 2.07052 2.67381 2.07022 2.06943 2.11884 1.91944 1.96821 1.96402 2.00249 2.17870 2.03036 2.12742 1.91807 1.90228 1.94776 1.89976 1.91070 1.88440 1.94008 1.94625 1.90279 1.89854 1.89359 1.88097 1.93421 1.87468 1.91398 1.94339 1.90162 1.89542 1.92405 1.91910 1.90838 1.92221 1.89677 1.89285 1.97877 1.91194 1.91368 1.88637 1.88657 1.88399 2.16605 2.16648 1.95018 2.02107 2.08505 2.17706 2.18004 2.03705 2.06603 2.11061 2.07778 2.09474 2.11645 2.05508 2.11163 2.15403 2.02009 2.10693 2.08420 2.09931 2.09958 2.08206 2.12438 2.07674 2.13893 2.02607 2.11462 2.07596 2.10096 2.10617 2.08090 2.07761 2.12466 2.10568 2.08163 2.09582 2.10207 2.08495 2.09617 2.08705 2.09778 2.09833 -0.53575 2.67573 -0.70463 2.52675 -1.07480 3.12788 1.04827 3.00066 0.92015 -1.15945 1.06546 -1.05636 -3.13113 -3.00764 1.15372 -0.92105 1.09841 -1.01018 -3.07468 -1.08527 3.08932 1.02482 2.85536 0.12785 2.65992 0.53355 -1.52317 -0.85907 -2.98544 1.24102 -2.72805 1.43257 -0.64383 0.83354 -1.28903 2.91775 3.11727 -0.06019 0.95167 3.03727 -1.15576 3.03372 -1.16387 0.92628 -1.19338 0.89222 2.98237 -0.91622 1.20450 -3.00747 1.23322 -2.92924 -0.85802 -3.00829 -0.88757 1.18365 3.05764 -0.07897 -0.05199 3.09458 3.03082 -0.09804 -0.11593 3.03840 -3.11839 0.03423 0.01027 -3.12029 3.12527 -0.00911 -0.00445 -3.13883 -0.00473 -3.13135 3.12572 -0.00090 -0.00679 3.13679 3.12735 -0.01225 -3.07522 0.05140 -0.00685 3.11976 3.08629 -0.05724 0.01254 -3.13099 -3.06043 0.06669 -0.01309 3.11404 3.06270 -0.07463 0.00954 -3.12779 0.00603 3.13680 -3.12106 0.00972 0.00116 -3.14158 3.13836 -0.00438 0.00438 3.13889 -3.12631 0.00820 -0.00802 3.14065 3.13472 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.008733 0.002361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889826e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 16 19 12 6 7 10 5 8 9 11 8 25 26 9 27 28 29 30 31 32 33 34 35 12 36 13 14 15 17 37 18 38 17 18 39 40 20 21 22 41 23 42 24 43 24 44 45 1.4139 1.4197 1.2836 1.4817 1.4793 1.4765 1.3602 1.4781 1.4827 1.3291 1.5363 1.1051 1.1206 1.5412 1.1209 1.1054 1.102 1.1104 1.1108 1.1037 1.1189 1.1043 1.1044 1.4801 1.1022 1.5033 1.4224 1.4248 1.4092 1.0917 1.4038 1.0948 1.415 1.4145 1.0943 1.094 1.4147 1.4118 1.4125 1.0944 1.4123 1.0941 1.4149 1.0957 1.4149 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 16 6 6 7 5 5 8 4 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 3 3 3 33 33 34 5 5 12 2 2 11 12 12 14 13 13 17 13 13 18 1 1 17 14 14 16 15 15 16 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 7 10 10 8 9 9 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 33 34 35 34 35 35 12 36 36 11 13 13 14 15 15 17 37 37 18 38 38 17 18 18 16 39 39 16 40 40 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 121.4017 109.9768 112.7671 112.5277 114.7401 124.8371 116.3294 121.8935 109.8957 108.9916 111.5976 108.8478 109.4777 107.9687 111.1596 111.5134 109.0201 108.7776 108.4938 107.7714 110.8222 107.4107 109.6636 111.3484 108.9522 108.6016 110.2409 109.9544 109.3466 110.1336 108.676 108.4509 113.3744 109.5466 109.6453 108.082 108.0932 107.9448 124.1111 124.1293 111.7333 115.7969 119.4626 124.7399 124.9112 116.7108 118.3743 120.9284 119.0475 120.0211 121.2644 117.7477 120.9866 123.4111 115.7483 120.7176 119.4173 120.282 120.2951 119.293 121.7175 118.9894 122.5592 116.0791 121.1579 118.9434 120.3783 120.6731 119.2279 119.0378 121.7338 120.6482 119.2673 120.0816 120.44 119.4581 120.1018 119.578 120.1946 120.2261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 19 19 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 36 36 2 2 11 11 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 18 18 1 1 17 17 1 1 21 21 1 1 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 17 18 20 21 8 25 26 8 25 26 9 27 28 9 27 28 33 34 35 33 34 35 11 11 6 29 30 6 29 30 7 31 32 7 31 32 12 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 13 2 13 14 15 14 15 17 37 17 37 18 38 18 38 16 39 16 39 16 40 16 40 14 39 14 39 15 40 15 40 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -30.7945 153.2195 -40.2672 144.8694 -61.5784 179.2193 60.0666 171.9329 52.7305 -66.4222 61.0406 -60.5326 -179.4079 -172.3359 66.0908 -52.7844 62.9225 -57.8916 -176.1785 -62.1906 176.9953 58.7084 163.6371 7.3325 152.3657 30.5333 -87.3103 -49.2285 -171.0608 71.0955 -156.2699 82.1175 -36.8513 47.7614 -73.8513 167.18 178.586 -3.4344 54.531 174.0267 -66.2155 173.8214 -66.683 53.0749 -68.3715 51.1241 170.8819 -52.493 69.0132 -172.3179 70.664 -167.8297 -49.1608 -172.3578 -50.8515 67.8173 175.2692 -4.445 -2.9304 177.3554 173.762 -5.5287 -6.5335 174.1758 -178.6946 1.935 0.5853 -178.7851 179.0819 -0.5076 -0.257 -179.8465 -0.2662 -179.4064 179.0981 -0.0421 -0.3844 179.7276 179.1918 -0.6962 -176.1887 2.9514 -0.3945 178.7456 176.8187 -3.2902 0.716 -179.393 -175.3572 3.8136 -0.7493 178.4215 175.4876 -4.2688 0.5465 -179.2099 0.3444 179.7255 -178.8239 0.5572 0.0659 -179.9999 179.8155 -0.2502 0.2516 179.8463 -179.1245 0.4702 -0.4599 179.9456 179.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357723 0.000000 10.164338 7.134127 0.000000 7.974756 4.251409 2.895629 0.000000 6.990020 3.076638 4.200920 1.349282 0.000000 10.337647 6.456360 1.467092 2.481878 3.707079 0.000000 9.162461 6.493319 1.467173 2.482718 3.718164 2.406543 0.000000 9.134969 5.172443 2.469614 1.464520 2.374895 1.531078 2.858699 0.000000 7.770306 5.217850 2.470737 1.465836 2.391919 2.859540 1.531345 2.422545 0.000000 11.473920 8.431896 1.461651 4.258825 5.595084 2.410318 2.410278 3.772529 3.773311 0.000000 6.482869 2.313538 5.005022 2.189903 1.286727 4.596602 4.221675 3.457878 2.936566 6.304866 0.000000 5.605065 1.222080 6.441329 3.581924 2.384477 5.982015 5.670323 4.708519 4.301959 7.774194 1.491384 0.000000 4.126235 2.379566 7.190262 4.485821 3.312961 6.959705 6.302013 5.677772 4.842655 8.551245 2.573597 1.478831 0.000000 3.658535 3.596471 6.751290 4.377499 3.450276 6.801248 5.754485 5.640340 4.310534 8.082633 2.900986 2.467567 1.382537 0.000000 3.658485 2.827863 8.539900 5.791001 4.547118 8.243205 7.682388 6.902034 6.216098 9.913830 3.827545 2.467651 1.382929 2.415914 0.000000 1.360966 5.019213 9.084639 6.745130 5.709983 9.156202 8.099335 7.924517 6.666115 10.420527 5.156268 4.244100 2.765270 2.416090 2.415961 0.000000 2.386649 4.769946 7.816437 5.650424 4.772806 8.004878 6.792334 6.869808 5.397377 9.120453 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6.485874 6.057882 7.853768 8.433447 7.163826 8.735309 9.762710 9.619252 10.390000 10.129372 10.863892 10.740121 3.715010 2.544446 0.000000 9.198055 7.262425 2.107963 3.409205 4.522357 3.361033 1.096749 3.841551 2.145110 2.659924 4.951615 6.332237 6.762823 6.014909 8.139097 8.247596 6.883774 8.800810 9.177497 8.969013 9.661678 9.264635 9.936615 9.745728 4.194785 3.714381 1.767931 0.000000 9.515426 4.883913 3.401543 2.103243 2.600159 2.146015 3.831189 1.096945 3.367916 4.550577 3.598197 4.681281 5.824213 6.038647 6.936818 8.252809 7.326363 8.082777 9.790086 9.238106 10.826445 9.821019 11.327793 10.859988 2.472428 2.433500 4.071482 4.865050 0.000000 8.977226 5.579424 2.780620 2.109718 2.710838 2.167279 3.320682 1.098134 2.753742 4.116485 3.954610 5.047161 5.823789 5.686690 6.999509 7.838295 6.796039 7.927359 9.012076 8.341405 9.958476 8.716600 10.274659 9.693963 2.436989 3.068253 4.013836 4.119145 1.764200 0.000000 7.454146 5.624851 2.779000 2.108291 2.725480 3.318129 2.166393 2.749451 1.098195 4.115239 3.466536 4.636398 4.937914 4.240253 6.263482 6.443612 5.156447 6.916832 7.406643 6.986383 8.119349 7.339353 8.424866 8.059142 4.117374 4.010586 3.067615 2.436662 3.754921 2.627535 0.000000 7.124287 4.986346 3.397716 2.117866 2.644144 3.834502 2.138941 3.376108 1.096550 4.544144 2.700986 3.966424 4.343862 3.697838 5.721678 6.039508 4.745590 6.448695 7.341335 7.231827 8.015423 7.824907 8.554246 8.465591 4.868337 4.075199 2.429758 2.458599 4.197117 3.764401 1.761178 0.000000 11.848537 8.450989 2.133629 4.489511 5.834833 2.705801 2.705795 4.126657 4.127004 1.096055 6.381792 7.870786 8.748732 8.367436 10.107748 10.750253 9.469208 11.037232 11.953806 11.659589 12.569337 12.010185 12.895120 12.625863 3.061005 2.492395 2.492090 3.061198 4.760829 4.704978 4.703651 4.755814 0.000000 12.240061 9.042694 2.111874 4.878588 6.178048 2.667637 3.368337 4.085937 4.578263 1.095689 7.014489 8.454343 9.275987 8.860696 10.613853 11.181512 9.906580 11.501520 12.190126 11.707431 12.831965 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-19.6826 23.5165 -3.8883 -8.6129 3.9318 -13090.4942 -3353.5034 -664.3180 -121.0353 -240.0439 -54.5054 -32.5522 -32.5768 -31.7104 -2646.7671 -2302.4211 -637.4063 90.8224 88.3933 -65.7690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401009 0.000000 10.559603 7.390450 0.000000 7.958977 4.692406 2.863575 0.000000 6.733080 3.582269 4.219329 1.360216 0.000000 9.458234 7.159313 1.481695 2.481818 3.668420 0.000000 10.382725 6.468865 1.479298 2.480900 3.754156 2.425160 0.000000 8.175525 5.936557 2.470784 1.478149 2.391234 1.536258 2.899553 0.000000 9.253252 5.037563 2.491936 1.482654 2.520426 2.920242 1.541246 2.515404 0.000000 11.863106 8.777885 1.476514 4.290197 5.641197 2.463485 2.458065 3.803959 3.818183 0.000000 6.770003 2.343503 5.108670 2.350978 1.329115 4.816472 4.328433 3.629169 2.914604 6.516620 0.000000 5.744050 1.283640 6.556007 3.734540 2.482666 6.139167 5.799563 4.857048 4.392040 7.968003 1.480089 0.000000 4.245879 2.409528 7.300417 4.445311 3.086377 6.602720 6.758101 5.247594 5.436767 8.707382 2.643170 1.503281 0.000000 3.757503 3.727810 6.948511 4.237994 2.988049 6.005054 6.650911 4.684888 5.504097 8.301124 3.164088 2.594366 1.422438 0.000000 3.689002 2.781777 8.707159 5.846924 4.488092 8.023454 8.124968 6.649593 6.763610 10.121466 3.886138 2.493052 1.424778 2.445318 0.000000 1.413920 5.043702 9.356363 6.670738 5.402755 8.339907 9.088826 7.022958 7.915392 10.693814 5.367873 4.335838 2.835383 2.438694 2.431989 0.000000 2.490973 4.870329 8.080052 5.501614 4.327360 6.996011 7.911194 5.725009 6.837967 9.382492 4.571506 3.873396 2.463703 1.409238 2.824220 1.415049 0.000000 2.395343 4.184073 9.639388 6.822672 5.475210 8.796595 9.189000 7.425054 7.889472 11.031535 5.098097 3.803800 2.465098 2.829795 1.403800 1.414505 2.459278 0.000000 1.419652 7.460545 10.838291 8.418953 7.304566 9.614750 10.775722 8.465849 9.795401 12.047420 7.535487 6.675813 5.185521 4.393008 4.869842 2.471093 3.000968 3.675635 0.000000 2.485647 7.571543 10.532147 8.218969 7.186546 9.275927 10.437351 8.281422 9.592265 11.654380 7.476995 6.735613 5.332122 4.437648 5.217585 3.032347 3.186543 4.219484 1.414688 0.000000 2.402238 8.680177 11.771622 9.463485 8.398582 10.499124 11.834030 9.358456 10.873643 12.956338 8.709094 7.884796 6.389369 5.554602 6.044543 3.644067 4.147421 4.793968 1.411791 2.461959 0.000000 3.755048 8.886183 11.202247 9.108911 8.198040 9.868136 11.215339 9.021072 10.511297 12.215131 8.617740 7.998499 6.637217 5.630268 6.613167 4.416466 4.416702 5.630629 2.435264 1.412483 2.828894 0.000000 3.702203 9.843111 12.370778 10.241767 9.274871 11.022143 12.520309 10.016138 11.687754 13.458559 9.701490 8.983168 7.509301 6.543628 7.280197 4.855772 5.151191 6.071106 2.436124 2.833438 1.412252 2.445506 0.000000 4.234223 9.940459 12.104898 10.082490 9.188219 10.727705 12.234547 9.861750 11.523745 13.108254 9.665040 9.038604 7.621576 6.580632 7.529731 5.172750 5.266973 6.427048 2.818486 2.456577 2.453817 1.414939 1.414924 0.000000 9.829900 8.060406 2.117180 3.424321 4.508350 1.105119 3.381905 2.162939 3.921131 2.654001 5.727714 6.988657 7.315694 6.581300 8.716742 8.808091 7.432852 9.383862 9.892428 9.586208 10.657734 10.076682 11.098379 10.823788 0.000000 9.364263 7.261077 2.161789 2.807090 3.854410 1.120552 2.707511 2.182597 3.327819 2.807712 4.969452 6.227656 6.626406 5.968920 8.042071 8.267332 6.910050 8.771461 9.421038 8.924728 10.361215 9.439229 10.802493 10.372522 1.800270 0.000000 10.334571 6.565533 2.158879 2.813525 3.946779 2.709487 1.120862 3.323355 2.178057 2.797639 4.489726 5.890000 6.794651 6.646802 8.155034 9.054274 7.871914 9.185987 10.647697 10.171169 11.761265 10.889943 12.381604 11.978926 3.714713 2.507058 0.000000 11.333659 6.970309 2.115658 3.421683 4.627432 3.382921 1.105382 3.895964 2.162896 2.648264 5.002914 6.462623 7.555929 7.581977 8.876191 10.011001 8.883631 10.013635 11.787775 11.473689 12.858558 12.282721 13.580030 13.313254 4.213801 3.715470 1.798477 0.000000 7.328561 5.975030 3.435224 2.091433 2.458628 2.192497 3.861466 1.101985 3.422090 4.641150 3.787511 4.776346 4.850234 4.031471 6.224451 6.260144 4.902727 6.828667 7.509737 7.300549 8.367530 7.985036 8.968471 8.793802 2.561626 2.479797 4.078341 4.910083 0.000000 8.456825 6.210852 2.762128 2.126639 2.891339 2.168226 3.371059 1.110421 2.873320 4.076202 4.010607 5.187319 5.587622 5.092665 6.926678 7.333998 6.095726 7.698717 8.824122 8.802112 9.621180 9.578745 10.335267 10.316881 2.440731 3.092777 4.059900 4.185987 1.796684 0.000000 9.594008 5.212830 2.828400 2.134512 2.996631 3.437315 2.188103 2.900475 1.110768 4.135799 3.267962 4.669362 5.757312 5.916517 7.016862 8.262535 7.244624 8.168559 10.226572 10.163095 11.242990 11.133216 12.123579 12.075649 4.266170 4.102425 3.097722 2.445030 3.877697 2.823278 0.000000 9.264406 4.460063 3.428419 2.121507 2.713406 3.859920 2.164063 3.435084 1.103748 4.614244 2.630657 4.022596 5.243078 5.536492 6.485913 7.882869 6.920590 7.702396 9.876781 9.635306 11.040218 10.613949 11.898261 11.706307 4.915748 4.047030 2.419804 2.531005 4.190470 3.882031 1.796693 0.000000 11.997249 9.038673 2.177806 4.639862 5.938004 2.804121 2.792589 4.248820 4.251026 1.118880 6.802373 8.220711 8.922416 8.474285 10.337460 10.844695 9.521404 11.218710 12.099448 11.579988 13.048041 12.067608 13.477148 13.013220 3.070093 2.687980 2.669357 3.055339 4.941745 4.755064 4.796721 4.888259 0.000000 12.121959 9.486039 2.119122 4.867081 6.185301 2.700295 3.407574 4.066769 4.603330 1.104317 7.179463 8.599555 9.219268 8.690374 10.636140 11.023198 9.676405 11.462299 12.237268 11.879702 13.049696 12.367490 13.491830 13.166797 2.415447 3.166132 3.801825 3.654793 4.799202 4.179756 4.806304 5.507450 1.799559 0.000000 12.668813 9.114369 2.120442 4.868458 6.224604 3.412707 2.702363 4.582703 4.082681 1.104413 6.948060 8.425395 9.303347 9.032127 10.694018 11.452809 10.184525 11.688301 12.932703 12.573417 13.867587 13.190763 14.425187 14.105300 3.656896 3.814547 3.166064 2.417095 5.522101 4.728413 4.231492 4.778001 1.799764 1.786274 0.000000 7.768972 2.451031 5.073470 2.677908 2.150672 5.097391 4.060611 4.100425 2.633741 6.421833 1.102237 2.147969 3.554670 4.238971 4.638039 6.357906 5.641056 5.945270 8.579993 8.505602 9.771620 9.652446 10.779595 10.730314 6.079997 5.286033 4.265834 4.521867 4.499714 4.428300 2.897676 2.033109 6.726699 7.191390 6.688558 0.000000 4.654421 4.091289 5.940314 3.342125 2.247630 4.936719 5.741377 3.657551 4.710523 7.265094 2.843452 2.826803 2.173250 1.091679 3.433557 3.430380 2.171896 3.921350 5.087258 4.981575 6.183015 6.010815 7.035286 6.964061 5.503941 4.897485 5.740386 6.723062 2.964091 4.155032 5.190768 4.881099 7.432541 7.628670 8.035039 3.935918 0.000000 4.573140 2.385883 9.149940 6.299290 4.974161 8.616830 8.436213 7.254404 7.018568 10.572482 4.113381 2.636857 2.163538 3.427060 1.094758 3.433801 3.918676 2.179810 5.818610 6.182827 6.966601 7.584497 8.232490 8.507831 9.376022 8.667231 8.489951 9.083571 6.961945 7.493913 7.203332 6.611702 10.810681 11.154970 11.053767 4.640557 4.323449 0.000000 2.756259 5.850536 8.096847 5.751627 4.743192 6.878157 8.101229 5.714715 7.175910 9.317714 5.241089 4.766756 3.454797 2.176883 3.918473 2.182259 1.094333 3.450099 2.753339 2.803006 3.735486 3.801111 4.531742 4.562911 7.179321 6.750170 8.038113 9.129417 4.759292 6.103198 7.619642 7.383408 9.422491 9.509731 10.196969 6.336476 2.507250 5.012949 0.000000 2.579217 4.837680 10.704664 7.874352 6.519730 9.884114 10.220754 8.502611 8.892507 12.104679 6.051261 4.679669 3.464873 3.923469 2.186807 2.167363 3.440807 1.093957 3.919673 4.601772 4.894346 5.978441 6.205152 6.670420 10.471210 9.861412 10.218109 11.016013 7.915654 8.745593 9.136810 8.656821 12.295342 12.543983 12.742426 6.824673 5.015005 2.542587 4.340369 0.000000 2.744708 6.809209 9.965159 7.592657 6.544651 8.773596 9.750032 7.803234 8.906515 11.091676 6.750047 6.006492 4.687006 3.890056 4.641212 2.815708 2.859440 3.833459 2.182909 1.094436 3.451676 2.184060 3.927709 3.450568 9.190991 8.363960 9.422388 10.764442 6.882377 8.409871 9.537188 8.861103 10.974257 11.404586 11.978940 7.734829 4.438815 5.573267 2.708817 4.322959 0.000000 2.587931 8.818105 12.149111 9.800997 8.705115 10.919877 12.225150 9.696023 11.185457 13.381417 8.963683 8.084284 6.597916 5.879110 6.139725 3.867544 4.517895 4.859643 2.165541 3.442503 1.094062 3.922650 2.194716 3.455252 11.060959 10.884049 12.241563 13.220599 8.747408 9.844839 11.455224 11.370377 13.555759 13.454979 14.259041 10.010272 6.564370 6.995524 4.233977 4.836644 4.340137 0.000000 4.647816 9.199280 11.173148 9.207810 8.381973 9.839533 11.164417 9.130787 10.575802 12.100468 8.829704 8.304237 7.041859 6.027940 7.126008 5.118194 4.970543 6.271974 3.426986 2.169984 3.924524 1.095675 3.440253 2.180984 10.065334 9.296928 10.738717 12.232870 8.107285 9.789869 11.285628 10.649805 11.854211 12.276007 13.089782 9.827455 6.296466 8.077570 4.354807 6.674023 2.506516 5.018209 0.000000 4.571656 10.791797 13.178918 11.120615 10.180239 11.813461 13.401548 10.814086 12.577031 14.248981 10.639666 9.932295 8.455264 7.487721 8.200270 5.781581 6.096805 6.964131 3.427804 3.928942 2.171714 3.440274 1.095516 2.181056 11.817046 11.635498 13.301709 14.462910 9.760794 11.068388 12.969494 12.835034 14.296890 14.220931 15.224936 11.724443 7.959566 9.135867 5.454562 7.033135 5.023174 2.526571 4.348835 0.000000 5.328926 10.948021 12.731542 10.857759 10.038505 11.320524 12.922812 10.557950 12.303966 13.655241 10.579362 10.020101 8.630850 7.544083 8.590362 6.250228 6.269210 7.509422 3.913578 3.447620 3.445804 2.181714 2.182037 1.095092 11.354515 10.916965 12.628136 14.013986 9.473223 11.037044 12.888715 12.516154 13.510355 13.667859 14.681547 11.642596 7.846399 9.572635 5.499699 7.752328 4.354778 4.363925 2.514904 2.515652 0.000000 0.3754174 0.0846218 0.0713037 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13293 LenP2D= 40776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.45570786302 -1049.56661173757 -0.110903874541 -1049.61548256120 -0.048870823634 -1048.62117802869 0.994304532506 -1049.73680743758 -1.115629408889 -1049.79298479656 -0.056177358982 -1049.81510805973 -0.022123263162 -1049.81706770880 -0.001959649077 -1049.81728835863 -0.000220649825 -1049.81731925769 -0.000030899066 -1049.81731809376 0.000001163929 -1049.81731729965 0.000000794112 -1049.81731877695 -0.000001477298 -1049.81731934353 -0.000000566580 -1049.81731938957 -0.000000046042 -1049.81731939315 -0.000000003579 -1049.81731939351 -0.000000000359 -1049.81731939350 0.000000000014 -1049.81731939361 -0.000000000115 -1049.81731939 19 1.046458023914e+03 -6.204418733363e+03 2.228708153450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69054817e-02 -1.74012333e+00 -8.11746526e-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 8 8 7 7 7 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 1 1 0.030674400 0.017790332 -0.013804878 -0.010794996 0.065003541 0.021626959 0.000738087 -0.006874275 0.003349450 -0.063563764 -0.034583499 -0.021568804 0.019413211 0.025009568 0.027472851 0.009276971 0.000341708 0.005726213 0.008072157 -0.001278399 0.006274010 0.000528990 0.000936631 0.009849342 0.000717807 -0.003348211 -0.012026021 0.000959811 -0.010064233 0.004701986 0.028524454 0.009811600 -0.020050680 0.009983377 -0.039275571 -0.010733639 -0.037953344 0.009172613 0.003406935 0.013505224 -0.021041992 -0.009456139 0.023146628 0.011832757 0.002034393 -0.017731541 0.002709005 0.003299212 -0.012518364 -0.013511232 -0.007306027 0.007605396 0.016053893 0.003501067 -0.002448902 0.000577366 -0.002573522 -0.006654398 -0.004553949 0.023629162 0.011378297 -0.003152622 -0.016972151 -0.002547838 -0.002275120 0.008709438 0.006548056 -0.005979624 -0.004420140 0.003355061 -0.014782022 0.004455478 -0.002872820 -0.002814642 0.004242453 -0.005858939 0.010396969 -0.007750385 -0.004561597 0.010131528 -0.009190699 0.001130589 -0.006235526 -0.001728779 0.000932672 0.005405911 0.000605167 0.002457032 -0.008229291 0.008027914 0.003865759 -0.009899719 0.006943021 0.002693613 0.003994387 -0.003898875 -0.008701252 0.007576461 -0.009544698 -0.003535715 -0.000238997 0.005127207 0.002609877 -0.004356330 -0.003720322 -0.006029463 -0.003500929 0.000588259 -0.006951271 -0.000874938 0.000289820 -0.005895372 0.004018429 0.001721480 0.005169814 -0.004705659 -0.000475852 0.006238659 0.000875093 0.000631935 -0.003709737 0.005884986 0.000096343 0.000145157 0.004410560 -0.004880623 -0.002014725 -0.001116056 0.005661203 0.003358392 -0.003372182 -0.003909662 0.001314549 -0.005868319 0.002040596 0.065003541 0.013482170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.87936157599 -1049.87942041704 -0.000058841046 -1049.87942021980 0.000000197244 -1049.87942072031 -0.000000500512 -1049.87942080047 -0.000000080159 -1049.87942082322 -0.000000022750 -1049.87942082879 -0.000000005568 -1049.87942082907 -0.000000000281 -1049.87942082906 0.000000000007 -1049.87942083 9 1.044696884186e+03 -6.109689566815e+03 2.182613730909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804254 -18.730239 -14.067865 -14.049305 -14.009054 -9.973058 -9.971200 -9.971068 -9.950058 -9.944227 -9.942365 -9.938566 -9.927294 -9.926010 -9.914642 -9.913838 -9.912597 -9.910398 -9.909128 -9.908577 -9.907043 -9.904768 -9.904140 -9.902898 -0.984897 -0.950675 -0.922010 -0.863377 -0.787203 -0.784512 -0.772121 -0.721138 -0.700641 -0.684060 -0.679829 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0.295077 0.304528 0.309519 0.315871 0.320224 0.325868 0.328313 0.335353 0.337625 0.340407 0.346797 0.350148 0.351223 0.355990 0.361302 0.366175 0.369137 0.372237 0.376598 0.379718 0.384451 0.390346 0.394525 0.397766 0.400696 0.407509 0.415586 0.416933 0.422217 0.427537 0.431368 0.439623 0.443768 0.445130 0.451015 0.456668 0.465894 0.483299 0.485288 0.493644 0.504713 0.515021 0.527444 0.535385 0.539015 0.548682 0.570051 0.579413 0.596280 0.598697 0.610031 0.613013 0.622346 0.626593 0.641202 0.648590 0.665545 0.675614 0.685971 0.692225 0.706773 0.728261 0.746813 0.768756 0.780595 0.798612 0.806584 0.823676 0.836221 0.862326 0.877428 0.883042 0.892470 0.900356 0.901955 0.906094 0.917236 0.924655 0.934506 0.939563 0.952730 0.956134 0.972527 0.980218 0.992974 0.998328 1.021905 1.025201 1.040416 1.048257 1.067432 1.071972 1.082044 1.095244 1.106164 1.124181 1.131614 1.138362 1.149774 1.162979 1.178650 1.193596 1.201176 1.222886 1.233593 1.248673 1.261179 1.298257 1.349841 1.377313 1.415227 1.476654 1.479041 1.484898 1.503746 1.565810 1.706968 1.805537 22.269999 22.302950 22.470162 22.483536 22.514341 22.542550 22.551074 22.561585 22.574838 22.582000 22.600002 22.623943 22.647071 22.650284 22.659042 22.692918 22.729257 22.761682 22.786526 31.405395 31.506349 31.548936 41.572445 41.574530 29.115345 29.117583 22.047735 22.046405 22.049647 15.955936 15.957115 15.956888 15.957166 15.957141 15.957744 15.957702 15.953125 15.957630 15.956205 15.956241 15.954689 15.954680 15.956298 15.953967 15.954000 15.953934 15.953946 15.954464 2.553470 1.998385 2.570292 1.738731 1.675022 1.776456 1.569026 1.473084 1.727266 1.606215 1.646511 1.643454 1.744680 1.636176 1.528461 1.716866 1.608887 1.480773 1.528410 1.611122 1.513384 1.396033 1.294366 1.302253 1.269734 1.412670 1.148689 1.099556 1.396424 1.437311 1.403302 1.166417 1.403363 1.314856 1.301772 1.188184 1.162299 1.212573 1.178325 1.528393 1.294799 1.405432 1.457142 1.618598 1.382781 1.280719 1.466906 1.563930 1.406177 1.446361 1.578332 1.515699 1.629316 1.624938 1.190821 1.787961 1.190243 1.460425 1.812429 1.706901 2.375303 1.654453 2.004275 1.390888 1.528581 1.446405 1.673309 1.847599 1.650293 2.068674 1.280277 1.382675 1.586629 1.392801 1.298312 1.463168 1.503068 1.406598 1.673122 1.485298 1.393492 1.352501 1.354648 1.179074 1.424401 1.421462 1.300535 1.333769 1.302023 1.282681 1.362033 1.320036 1.457648 1.449075 1.307884 1.628253 1.262043 2.045839 1.480532 1.232642 1.452839 1.260600 0.992116 1.502783 1.407154 1.555683 1.658227 1.669543 1.276686 1.438304 1.414417 1.754434 1.321542 1.327387 1.402783 1.388280 1.830829 2.034011 1.944376 1.513137 1.600508 1.621346 1.805928 1.845705 1.712202 1.837829 1.726756 1.585152 1.653156 1.912708 1.635321 1.718763 1.698760 1.561426 1.897975 1.517695 1.685065 1.860450 1.857237 1.914613 1.706834 2.003578 2.129343 1.884796 1.628904 2.283058 2.186695 2.162191 1.911499 2.155004 2.200580 1.872168 1.880511 1.882207 1.969095 1.823173 2.200817 2.389997 1.930299 2.469420 2.316179 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13227 0.85941 0.93964 0.90726 1.07320 1.16644 1.21029 0.27946 0.33045 0.40381 1.13254 0.85916 0.97405 0.87158 1.34302 1.04087 0.97583 0.46142 0.23078 0.36714 1.15941 0.83091 0.83395 0.73281 0.89740 0.89486 1.21710 0.05279 0.04422 0.40985 1.15926 0.83106 0.82943 0.71048 0.89773 0.94823 1.18829 0.04846 0.09258 0.39522 1.15986 0.83015 0.89708 0.76582 0.99750 1.04458 0.83623 0.10577 0.06632 0.28059 1.17433 0.81420 0.73222 0.62433 0.80637 0.91447 0.91402 0.02988 0.15781 0.19402 1.17433 0.81418 0.73109 0.63540 0.91877 0.79997 0.91464 0.14149 0.04193 0.20121 1.17431 0.81417 0.73732 0.61561 0.94412 0.75571 0.94001 0.14054 0.04830 0.18055 1.17428 0.81421 0.73326 0.63716 0.78981 0.91670 0.94133 0.02855 0.12672 0.19439 1.17429 0.81434 0.73472 0.68608 0.85036 0.90962 0.91690 0.13666 0.19221 0.19953 1.17433 0.81405 0.75656 0.54391 0.93197 0.85943 0.82230 0.14902 0.05925 0.25462 1.17459 0.81376 0.78556 0.40144 0.92810 0.85016 0.70020 0.03818 0.05665 0.18140 1.17436 0.81390 0.75209 0.46392 0.89594 0.90778 0.80192 -0.08026 -0.20619 0.19846 1.17440 0.81392 0.75444 0.58056 0.94727 0.91561 0.74187 0.07601 0.09126 0.21140 1.17441 0.81400 0.75572 0.55992 0.91316 0.94593 0.74301 0.02996 0.17943 0.21841 1.17449 0.81399 0.77780 0.32710 0.76663 0.93246 0.82130 -0.00437 -0.12998 0.19095 1.17432 0.81407 0.74618 0.53364 0.90746 0.92362 0.80642 0.02296 0.19149 0.25594 1.17434 0.81407 0.74725 0.56932 0.94538 0.89385 0.79320 0.12321 0.09954 0.23523 1.17447 0.81403 0.77587 0.31795 0.87779 0.78483 0.86419 0.06010 0.00001 -0.01699 1.17434 0.81413 0.75104 0.52306 0.87086 0.87660 0.88177 0.21761 0.19042 0.06199 1.17436 0.81411 0.75142 0.54932 0.84608 0.85017 0.92777 0.16012 0.12156 0.19036 1.17443 0.81415 0.75641 0.52307 0.83725 0.84362 0.91925 0.10500 0.08070 0.15085 1.17443 0.81417 0.75754 0.51555 0.85020 0.85370 0.89666 0.19321 0.15018 -0.01182 1.17440 0.81420 0.75376 0.53096 0.84129 0.86430 0.90190 0.13301 0.17450 0.06298 0.51420 0.26814 0.50904 0.29583 0.50899 0.29598 0.51405 0.26472 0.51070 0.25771 0.51080 0.26187 0.50847 0.25231 0.51290 0.26560 0.50882 0.29849 0.51267 0.25963 0.51269 0.25934 0.50993 0.26627 0.50997 0.20516 0.50891 0.20964 0.51292 0.22438 0.51151 0.23142 0.51238 0.21869 0.51142 0.23060 0.51554 0.25595 0.51557 0.25462 0.51548 0.25451 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 O O N N N 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 H H -0.302223 -0.256410 -0.073305 -0.100743 0.016078 -0.361646 -0.373009 -0.350630 -0.356406 -0.614707 -0.365441 0.069971 0.278084 -0.306745 -0.333958 0.329627 -0.376105 -0.395390 0.347744 -0.361830 -0.385269 -0.204713 -0.193803 -0.251316 0.217658 0.195125 0.195029 0.221232 0.231590 0.227323 0.239219 0.221493 0.192684 0.227694 0.227970 0.223806 0.284868 0.281446 0.262707 0.257067 0.268936 0.257979 0.228506 0.229807 0.230007 0.00000 -1.60799120e+00 -2.25038239e+00 8.50904625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0871 -5.7199 2.1628 7.3552 -106.2564 -147.8600 -141.2419 2.1174 -1.4475 0.6892 25.5297 -16.0739 -9.4558 2.1174 -1.4475 0.6892 -145.7934 -40.5488 77.1294 41.5695 -59.6310 25.6841 35.7364 0.4915 41.6866 -12.8922 -13956.8928 -3213.5613 -1024.3518 -339.0512 -1059.6712 154.9042 546.4429 -813.5705 454.2352 -2722.5522 -2769.9623 -684.7900 21.4087 -294.4989 -80.4209 0 -1049.8794208 7.382E-9 6.007E-6 18.9807212,-11.9505362,-7.030185,1.5742478,-1.0761977,0.5124382 C01 [X(C19H21N3O2)] -1.6079912 -2.2503824 0.8509046 @ -0.000003686 0.000031209 0.000029391 0.000000450 0.000010189 0.000000955 0.000001231 -0.000000600 0.000005545 0.000012737 -0.000000559 -0.000010005 0.000005219 -0.000000409 0.000008635 -0.000006362 0.000003158 -0.000002482 -0.000005081 -0.000000366 -0.000000260 -0.000000476 0.000003880 0.000002905 -0.000004874 0.000001699 -0.000003065 0.000004527 0.000006064 -0.000003721 -0.000001201 0.000004815 0.000001990 0.000006937 -0.000012431 0.000002178 -0.000001725 0.000001754 -0.000005753 -0.000008584 0.000009358 -0.000000943 0.000003973 -0.000001108 -0.000000699 0.000004094 -0.000024890 -0.000012161 0.000000885 -0.000002242 0.000006591 -0.000003379 0.000003795 -0.000005660 0.000003659 -0.000018779 -0.000018471 0.000003524 0.000004600 0.000000449 -0.000006312 -0.000002788 0.000000716 -0.000001764 -0.000001564 0.000004398 0.000001276 -0.000003407 0.000001062 -0.000000550 -0.000000468 -0.000001537 -0.000000920 -0.000000780 0.000001076 0.000002207 -0.000000412 -0.000001501 0.000000735 0.000001471 0.000000800 -0.000000115 0.000001215 0.000000155 -0.000000235 0.000000359 -0.000001672 -0.000001943 0.000000171 0.000001397 -0.000000829 -0.000001356 0.000001075 0.000000911 0.000000087 -0.000001417 -0.000001408 0.000001745 0.000001022 -0.000000825 0.000001125 0.000000490 -0.000002051 0.000001501 -0.000000380 0.000002581 0.000000555 -0.000002935 -0.000001578 -0.000004797 0.000001627 0.000001633 -0.000001180 -0.000000795 -0.000002215 -0.000000697 -0.000000517 0.000001699 -0.000002036 -0.000001238 -0.000000546 -0.000000407 -0.000000406 -0.000000014 -0.000002361 0.000000219 -0.000000308 -0.000001190 0.000000465 -0.000000774 -0.000002342 0.000001221 -0.000000522 -0.000001577 0.000001253 302.2221999999998 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033082 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10158.inp" -scrdir="/scratch/" chk=000033082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033082 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 16 16 14 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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| 0.000227 0.000045 0.080578 0.025781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.936281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.4995277843 282 660 282 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 302.2221999999998 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401009 0.000000 10.559602 7.390450 0.000000 7.958976 4.692407 2.863575 0.000000 6.733079 3.582270 4.219329 1.360216 0.000000 9.458233 7.159313 1.481694 2.481818 3.668420 0.000000 10.382725 6.468866 1.479298 2.480900 3.754156 2.425159 0.000000 8.175524 5.936558 2.470784 1.478149 2.391234 1.536258 2.899553 0.000000 9.253252 5.037564 2.491936 1.482654 2.520426 2.920242 1.541245 2.515405 0.000000 11.863105 8.777885 1.476514 4.290197 5.641197 2.463485 2.458065 3.803959 3.818184 0.000000 6.770002 2.343503 5.108670 2.350978 1.329116 4.816472 4.328433 3.629169 2.914604 6.516620 0.000000 5.744049 1.283640 6.556007 3.734540 2.482666 6.139168 5.799563 4.857048 4.392040 7.968003 1.480090 0.000000 4.245878 2.409528 7.300417 4.445311 3.086377 6.602720 6.758101 5.247594 5.436767 8.707382 2.643170 1.503281 0.000000 3.757502 3.727811 6.948510 4.237994 2.988048 6.005054 6.650911 4.684888 5.504097 8.301124 3.164088 2.594367 1.422438 0.000000 3.689002 2.781777 8.707159 5.846924 4.488093 8.023455 8.124968 6.649593 6.763610 10.121466 3.886139 2.493052 1.424778 2.445318 0.000000 1.413920 5.043702 9.356363 6.670738 5.402755 8.339907 9.088825 7.022957 7.915391 10.693814 5.367873 4.335837 2.835382 2.438694 2.431989 0.000000 2.490973 4.870330 8.080051 5.501614 4.327359 6.996010 7.911194 5.725008 6.837966 9.382491 4.571506 3.873396 2.463703 1.409238 2.824220 1.415050 0.000000 2.395343 4.184074 9.639388 6.822672 5.475210 8.796595 9.189000 7.425054 7.889472 11.031535 5.098097 3.803800 2.465098 2.829795 1.403800 1.414505 2.459278 0.000000 1.419651 7.460545 10.838291 8.418953 7.304566 9.614750 10.775722 8.465849 9.795401 12.047420 7.535487 6.675813 5.185521 4.393008 4.869842 2.471093 3.000968 3.675635 0.000000 2.485647 7.571544 10.532147 8.218969 7.186546 9.275927 10.437351 8.281422 9.592266 11.654380 7.476995 6.735613 5.332123 4.437649 5.217585 3.032347 3.186543 4.219484 1.414689 0.000000 2.402238 8.680177 11.771622 9.463485 8.398582 10.499125 11.834030 9.358456 10.873643 12.956338 8.709094 7.884796 6.389369 5.554602 6.044543 3.644067 4.147422 4.793967 1.411791 2.461958 0.000000 3.755048 8.886183 11.202247 9.108911 8.198040 9.868136 11.215339 9.021071 10.511296 12.215130 8.617740 7.998499 6.637216 5.630267 6.613167 4.416466 4.416702 5.630628 2.435264 1.412482 2.828894 0.000000 3.702203 9.843112 12.370778 10.241767 9.274871 11.022144 12.520309 10.016138 11.687755 13.458559 9.701490 8.983168 7.509301 6.543628 7.280197 4.855773 5.151192 6.071106 2.436124 2.833438 1.412252 2.445506 0.000000 4.234223 9.940459 12.104898 10.082490 9.188219 10.727705 12.234547 9.861749 11.523745 13.108254 9.665040 9.038603 7.621575 6.580632 7.529731 5.172750 5.266973 6.427047 2.818486 2.456577 2.453816 1.414939 1.414924 0.000000 9.829899 8.060406 2.117180 3.424321 4.508350 1.105119 3.381905 2.162940 3.921131 2.654000 5.727715 6.988657 7.315695 6.581300 8.716743 8.808091 7.432851 9.383862 9.892428 9.586208 10.657735 10.076682 11.098379 10.823788 0.000000 9.364262 7.261077 2.161788 2.807090 3.854410 1.120552 2.707511 2.182597 3.327819 2.807712 4.969452 6.227657 6.626406 5.968920 8.042072 8.267331 6.910050 8.771461 9.421039 8.924728 10.361216 9.439229 10.802493 10.372522 1.800271 0.000000 10.334572 6.565534 2.158879 2.813526 3.946780 2.709486 1.120862 3.323355 2.178057 2.797638 4.489726 5.890001 6.794651 6.646802 8.155034 9.054274 7.871914 9.185987 10.647698 10.171169 11.761265 10.889943 12.381604 11.978926 3.714714 2.507058 0.000000 11.333659 6.970310 2.115659 3.421684 4.627433 3.382921 1.105382 3.895964 2.162896 2.648265 5.002914 6.462624 7.555930 7.581978 8.876192 10.011001 8.883631 10.013636 11.787776 11.473690 12.858559 12.282721 13.580031 13.313255 4.213802 3.715470 1.798477 0.000000 7.328561 5.975031 3.435223 2.091433 2.458628 2.192497 3.861466 1.101984 3.422090 4.641149 3.787512 4.776347 4.850234 4.031471 6.224451 6.260144 4.902727 6.828668 7.509737 7.300549 8.367530 7.985036 8.968471 8.793803 2.561625 2.479797 4.078341 4.910083 0.000000 8.456824 6.210852 2.762127 2.126638 2.891338 2.168226 3.371059 1.110421 2.873320 4.076202 4.010606 5.187319 5.587622 5.092665 6.926677 7.333997 6.095725 7.698717 8.824122 8.802112 9.621180 9.578745 10.335267 10.316881 2.440732 3.092777 4.059900 4.185988 1.796683 0.000000 9.594007 5.212830 2.828400 2.134512 2.996632 3.437314 2.188103 2.900476 1.110768 4.135799 3.267962 4.669363 5.757313 5.916517 7.016862 8.262535 7.244624 8.168559 10.226572 10.163096 11.242991 11.133216 12.123580 12.075649 4.266170 4.102424 3.097722 2.445030 3.877698 2.823278 0.000000 9.264406 4.460063 3.428419 2.121507 2.713405 3.859919 2.164063 3.435084 1.103747 4.614244 2.630656 4.022596 5.243078 5.536491 6.485913 7.882868 6.920590 7.702395 9.876781 9.635306 11.040218 10.613948 11.898261 11.706307 4.915748 4.047030 2.419805 2.531006 4.190470 3.882030 1.796693 0.000000 11.997249 9.038673 2.177806 4.639862 5.938004 2.804120 2.792589 4.248820 4.251026 1.118881 6.802373 8.220711 8.922416 8.474285 10.337460 10.844695 9.521403 11.218709 12.099448 11.579988 13.048041 12.067608 13.477148 13.013219 3.070094 2.687980 2.669356 3.055338 4.941744 4.755064 4.796721 4.888259 0.000000 12.121959 9.486040 2.119122 4.867082 6.185302 2.700295 3.407575 4.066770 4.603331 1.104317 7.179464 8.599556 9.219269 8.690375 10.636141 11.023198 9.676405 11.462300 12.237269 11.879703 13.049697 12.367490 13.491831 13.166798 2.415448 3.166132 3.801825 3.654794 4.799202 4.179757 4.806304 5.507451 1.799560 0.000000 12.668812 9.114370 2.120442 4.868458 6.224604 3.412707 2.702363 4.582703 4.082681 1.104413 6.948060 8.425396 9.303347 9.032127 10.694018 11.452809 10.184524 11.688301 12.932703 12.573417 13.867587 13.190763 14.425187 14.105300 3.656896 3.814547 3.166064 2.417095 5.522100 4.728413 4.231492 4.778002 1.799764 1.786274 0.000000 7.768972 2.451032 5.073470 2.677908 2.150672 5.097391 4.060611 4.100426 2.633741 6.421833 1.102237 2.147969 3.554670 4.238971 4.638039 6.357906 5.641056 5.945271 8.579993 8.505602 9.771620 9.652446 10.779595 10.730314 6.079997 5.286033 4.265835 4.521868 4.499714 4.428300 2.897676 2.033108 6.726699 7.191391 6.688558 0.000000 4.654421 4.091289 5.940313 3.342124 2.247629 4.936719 5.741377 3.657550 4.710522 7.265094 2.843451 2.826803 2.173250 1.091680 3.433557 3.430380 2.171896 3.921350 5.087259 4.981576 6.183016 6.010815 7.035287 6.964062 5.503941 4.897485 5.740386 6.723062 2.964091 4.155032 5.190768 4.881098 7.432540 7.628670 8.035038 3.935917 0.000000 4.573140 2.385882 9.149940 6.299290 4.974161 8.616830 8.436212 7.254403 7.018568 10.572482 4.113380 2.636856 2.163538 3.427060 1.094758 3.433801 3.918677 2.179811 5.818610 6.182827 6.966601 7.584497 8.232490 8.507831 9.376023 8.667231 8.489952 9.083572 6.961945 7.493913 7.203332 6.611701 10.810681 11.154970 11.053767 4.640557 4.323449 0.000000 2.756258 5.850537 8.096847 5.751627 4.743192 6.878158 8.101229 5.714715 7.175910 9.317714 5.241089 4.766756 3.454796 2.176883 3.918472 2.182258 1.094332 3.450098 2.753338 2.803007 3.735486 3.801111 4.531743 4.562911 7.179321 6.750171 8.038114 9.129418 4.759293 6.103198 7.619642 7.383408 9.422492 9.509732 10.196969 6.336476 2.507251 5.012948 0.000000 2.579218 4.837680 10.704663 7.874351 6.519730 9.884114 10.220754 8.502611 8.892507 12.104679 6.051261 4.679668 3.464873 3.923468 2.186806 2.167363 3.440807 1.093957 3.919673 4.601772 4.894346 5.978441 6.205153 6.670420 10.471210 9.861412 10.218109 11.016013 7.915654 8.745593 9.136809 8.656820 12.295341 12.543983 12.742425 6.824672 5.015005 2.542587 4.340368 0.000000 2.744709 6.809210 9.965159 7.592656 6.544651 8.773596 9.750032 7.803234 8.906515 11.091676 6.750047 6.006493 4.687007 3.890056 4.641212 2.815709 2.859440 3.833459 2.182909 1.094437 3.451676 2.184060 3.927709 3.450568 9.190991 8.363960 9.422389 10.764443 6.882378 8.409871 9.537188 8.861103 10.974257 11.404586 11.978940 7.734829 4.438815 5.573267 2.708817 4.322959 0.000000 2.587931 8.818106 12.149111 9.800997 8.705115 10.919878 12.225150 9.696023 11.185457 13.381416 8.963683 8.084284 6.597916 5.879111 6.139726 3.867544 4.517895 4.859643 2.165541 3.442503 1.094062 3.922649 2.194716 3.455252 11.060959 10.884049 12.241564 13.220600 8.747409 9.844839 11.455225 11.370377 13.555759 13.454980 14.259041 10.010272 6.564371 6.995525 4.233976 4.836645 4.340137 0.000000 4.647816 9.199281 11.173148 9.207809 8.381973 9.839533 11.164417 9.130787 10.575802 12.100468 8.829704 8.304237 7.041858 6.027941 7.126008 5.118194 4.970543 6.271973 3.426986 2.169984 3.924524 1.095676 3.440253 2.180985 10.065334 9.296928 10.738717 12.232870 8.107285 9.789869 11.285628 10.649804 11.854210 12.276008 13.089783 9.827455 6.296467 8.077570 4.354808 6.674023 2.506515 5.018209 0.000000 4.571656 10.791797 13.178918 11.120615 10.180239 11.813461 13.401548 10.814086 12.577031 14.248981 10.639666 9.932295 8.455263 7.487721 8.200270 5.781581 6.096805 6.964131 3.427803 3.928941 2.171714 3.440274 1.095515 2.181055 11.817046 11.635498 13.301710 14.462911 9.760794 11.068388 12.969495 12.835033 14.296890 14.220932 15.224935 11.724443 7.959567 9.135867 5.454562 7.033135 5.023174 2.526571 4.348835 0.000000 5.328926 10.948022 12.731541 10.857759 10.038504 11.320524 12.922812 10.557950 12.303966 13.655241 10.579362 10.020101 8.630850 7.544083 8.590362 6.250228 6.269210 7.509421 3.913578 3.447620 3.445803 2.181714 2.182036 1.095091 11.354515 10.916965 12.628137 14.013986 9.473223 11.037044 12.888715 12.516154 13.510356 13.667860 14.681548 11.642596 7.846399 9.572635 5.499699 7.752328 4.354778 4.363923 2.514905 2.515651 0.000000 C19H21N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:10,24,22,23,20,21,14,15,17,18,6,7,8,9,11,13,19,16,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:45OO1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s1;s14s16;s15s16;s1;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3754174 0.0846218 0.0713037 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= 17391 NPrTT= 88977 LenC2= 13293 LenP2D= 40776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.49259086765 -1048.91655450367 0.576036363980 -1049.56683093917 -0.650276435500 -1049.83002890001 -0.263197960840 -1049.84789616761 -0.017867267595 -1049.87692283054 -0.029026662932 -1049.87880466164 -0.001881831102 -1049.87909227960 -0.000287617963 -1049.87914725722 -0.000054977619 -1049.87916368933 -0.000016432108 -1049.87916934844 -0.000005659111 -1049.87936991965 -0.000200571204 -1049.87937240131 -0.000002481663 -1049.87936545284 0.000006948473 -1049.87937450313 -0.000009050295 -1049.87937489994 -0.000000396812 -1049.87937490843 -0.000000008488 -1049.87937490898 -0.000000000549 -1049.87937490908 -0.000000000097 -1049.87937490908 -0.000000000004 -1049.87937491 20 1.044697004180e+03 -6.109689463188e+03 2.182613556314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 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= 620000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.96D+02 1.87D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 4.96D+02 3.75D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.34D+00 7.82D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.18D-04 2.27D-03. 92 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.71D-07 3.39D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.54D-11 2.08D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.15D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.190 -14.696 273.820 -16.522 2.721 150.816 560.620 -12.889 605.166 -45.137 21.055 281.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5588.300S Tue May 2 23:55:05 2017 -18.80426 -18.73024 -14.06787 -14.04932 -14.00904 -9.97306 -9.97121 -9.97106 -9.95006 -9.94422 -9.94236 -9.93856 -9.92730 -9.92601 -9.91465 -9.91384 -9.91260 -9.91040 -9.90913 -9.90858 -9.90703 -9.90477 -9.90413 -9.90290 -0.98490 -0.95068 -0.92201 -0.86337 -0.78720 -0.78451 -0.77212 -0.72114 -0.70064 -0.68406 -0.67983 -0.67740 -0.66251 -0.62456 -0.60873 -0.58590 -0.56796 -0.55992 -0.54979 -0.53249 -0.51606 -0.49727 -0.49194 -0.48711 -0.45215 -0.44741 -0.44032 -0.43565 -0.42858 -0.42497 -0.41712 -0.41323 -0.40508 -0.39969 -0.38833 -0.38270 -0.37784 -0.37486 -0.36588 -0.35994 -0.35522 -0.35218 -0.34607 -0.34354 -0.33391 -0.33124 -0.32597 -0.32336 -0.32268 -0.31936 -0.30786 -0.30672 -0.29048 -0.28099 -0.23393 -0.23346 -0.22719 -0.22531 -0.19788 -0.19274 -0.18839 -0.18295 -0.09450 -0.04719 -0.04309 -0.03403 -0.02978 0.03583 0.05016 0.06555 0.07004 0.07217 0.09079 0.09248 0.09602 0.10035 0.11061 0.11610 0.11758 0.11811 0.12449 0.12860 0.12963 0.13624 0.13737 0.14245 0.14773 0.15327 0.15404 0.15472 0.15636 0.16280 0.16741 0.17273 0.17831 0.18295 0.19175 0.19473 0.20252 0.20371 0.21185 0.21370 0.21554 0.22369 0.22991 0.23179 0.23999 0.24992 0.26040 0.26451 0.26764 0.26978 0.27217 0.28012 0.28596 0.29298 0.29507 0.30453 0.30952 0.31587 0.32022 0.32586 0.32832 0.33535 0.33762 0.34040 0.34679 0.35014 0.35123 0.35598 0.36131 0.36619 0.36910 0.37224 0.37660 0.37971 0.38444 0.39036 0.39451 0.39776 0.40066 0.40749 0.41560 0.41693 0.42221 0.42754 0.43137 0.43965 0.44378 0.44513 0.45101 0.45668 0.46587 0.48331 0.48528 0.49368 0.50471 0.51502 0.52744 0.53539 0.53903 0.54869 0.57005 0.57941 0.59631 0.59874 0.61003 0.61301 0.62235 0.62659 0.64122 0.64862 0.66556 0.67556 0.68596 0.69220 0.70676 0.72825 0.74679 0.76880 0.78056 0.79861 0.80657 0.82369 0.83622 0.86232 0.87742 0.88304 0.89246 0.90035 0.90195 0.90609 0.91723 0.92467 0.93451 0.93955 0.95271 0.95613 0.97251 0.98020 0.99298 0.99835 1.02190 1.02520 1.04043 1.04825 1.06742 1.07197 1.08202 1.09521 1.10612 1.12418 1.13161 1.13837 1.14977 1.16295 1.17868 1.19358 1.20116 1.22287 1.23360 1.24865 1.26117 1.29826 1.34988 1.37730 1.41522 1.47666 1.47904 1.48488 1.50374 1.56581 1.70695 1.80552 22.27000 22.30295 22.47016 22.48353 22.51434 22.54255 22.55107 22.56158 22.57484 22.58200 22.60000 22.62394 22.64707 22.65028 22.65904 22.69292 22.72926 22.76168 22.78653 31.40539 31.50636 31.54892 41.57244 41.57452 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 O O N N N 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 H H -0.302236 -0.256397 -0.073254 -0.100601 0.016112 -0.361780 -0.372842 -0.350517 -0.356587 -0.614799 -0.365671 0.070038 0.277841 -0.306606 -0.333917 0.329863 -0.376299 -0.395275 0.347701 -0.361853 -0.385125 -0.204678 -0.193826 -0.251317 0.217678 0.195143 0.194992 0.221200 0.231575 0.227266 0.239242 0.221508 0.192703 0.227715 0.227991 0.223885 0.284834 0.281429 0.262691 0.257038 0.268899 0.257937 0.228487 0.229817 0.229993 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.302236 -0.256397 -0.073254 -0.100601 0.016112 0.051041 0.043350 0.108324 0.104164 0.033610 -0.141786 0.070038 0.277841 -0.021772 -0.052488 0.329863 -0.113609 -0.138236 0.347701 -0.092954 -0.127188 0.023809 0.035991 -0.021324 0.00000 -1.50110417e+00 -2.46949867e+00 1.48988468e-01 3.68189860e+02 -1.46964759e+01 2.73819987e+02 -1.65221466e+01 2.72054986e+00 1.50816209e+02 -10.5856 -3.4412 -0.7470 -0.0009 -0.0006 0.0005 13.2802 24.6969 28.5753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2136 24.4617 28.4828 38.3618 42.9724 53.4621 77.8199 115.3384 130.3836 153.1520 180.9508 192.7561 208.1457 227.9210 241.4387 270.3890 273.4474 280.6391 320.1529 348.0433 354.2526 374.0081 386.0738 410.0366 414.9314 428.5060 456.0990 477.9881 486.2237 494.2609 552.7731 580.2937 601.0030 613.9265 627.6093 650.3826 675.9771 691.8665 702.8564 746.9578 753.8060 764.3251 777.1946 789.4908 833.1252 839.2513 845.0371 853.6578 863.4095 896.9367 909.0944 936.3676 968.4422 985.6926 986.7308 988.9014 990.7930 998.4558 1005.4502 1018.7462 1025.3677 1049.9270 1069.9546 1072.9089 1076.5538 1085.8710 1110.9280 1117.5954 1148.0709 1152.3838 1158.7159 1161.5406 1169.3932 1173.8843 1188.4616 1198.3548 1220.2991 1241.9113 1279.1554 1287.4226 1296.2277 1302.1165 1307.4794 1309.2120 1338.8208 1350.7032 1364.7533 1366.3108 1372.6304 1381.3550 1385.0030 1419.3514 1432.3707 1441.5596 1454.2941 1457.0090 1459.5320 1464.1354 1469.9816 1475.7524 1481.9247 1488.4620 1502.3522 1537.5469 1579.3239 1594.6426 1600.6906 1616.3843 2849.3055 2854.2380 2874.2618 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