Gaussian 09 GINC-KIMIK2030 CBGUSER 000149195 EM64L-G09RevD.01 31-Jul-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 276.20809999999983 0 1 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12390.inp" -scrdir="/scratch/" chk=000149195.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 000149195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 11 6 16 17 7 11 27 9 12 10 13 7 23 24 25 26 9 11 14 10 15 13 19 20 18 28 18 29 30 31 32 33 34 35 36 21 37 22 38 22 39 40 1.2414 1.4572 1.4643 1.4643 1.4452 1.3978 1.0144 1.3423 1.3424 1.3424 1.3424 1.5216 1.0985 1.0978 1.0961 1.0937 1.3934 1.4589 1.3936 1.3986 1.3933 1.3987 1.3935 1.3934 1.3868 1.0858 1.3937 1.0882 1.0958 1.096 1.0958 1.097 1.0961 1.0943 1.0857 1.3936 1.0882 1.3936 1.0882 1.3868 1.0855 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 7 7 11 9 10 2 2 2 7 7 23 3 3 3 6 6 25 9 9 11 4 4 8 5 5 9 1 1 3 4 4 13 5 5 12 8 8 18 10 10 18 2 2 2 30 30 31 2 2 2 33 33 34 14 14 15 12 12 21 13 13 22 19 19 22 20 20 21 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 17 17 11 27 27 12 13 7 23 24 23 24 24 6 25 26 25 26 26 11 14 14 8 10 10 9 15 15 3 8 8 13 19 19 12 20 20 18 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 21 37 37 22 38 38 22 39 39 21 40 40 110.6469 110.6545 110.2465 123.39 116.2612 120.2342 119.3601 119.3642 110.3418 111.5456 109.6286 109.8632 108.751 106.6048 111.2311 108.8834 104.6793 110.9619 112.4806 108.3499 120.6672 121.315 118.0179 120.4699 120.3275 119.2026 120.3129 120.4713 119.2158 122.8385 120.3264 116.8255 120.3148 120.4783 119.2069 120.3205 120.4781 119.2014 119.4777 122.812 117.6727 121.3065 119.877 118.8164 110.5576 112.1569 110.6119 108.3807 106.5307 108.4044 110.2989 112.4996 111.9366 107.5721 104.7966 109.3679 119.4824 120.3686 120.1467 121.3133 119.8585 118.8282 121.3186 119.8718 118.8096 119.4783 120.1914 120.3302 119.4814 120.1893 120.3294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 11 11 11 27 27 27 7 7 27 27 12 12 9 9 13 13 10 10 2 2 2 23 23 23 24 24 24 11 11 14 14 9 9 14 14 9 9 11 11 4 4 8 8 5 5 9 9 4 4 19 19 4 4 13 13 5 5 12 12 8 8 28 28 10 10 29 29 12 12 37 37 13 13 38 38 19 19 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 11 11 11 11 9 9 12 12 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 7 23 24 7 23 24 30 31 32 30 31 32 33 34 35 33 34 35 6 25 26 6 25 26 1 8 1 8 8 10 13 19 9 15 12 20 3 25 26 3 25 26 3 25 26 4 10 4 10 1 3 1 3 18 28 18 28 5 15 5 15 18 29 18 29 5 20 5 20 21 37 21 37 22 38 22 38 15 36 15 36 14 36 14 36 22 39 22 39 21 40 21 40 20 40 20 40 -178.393 59.1968 -58.6433 59.1098 -63.3004 178.8595 58.8943 -62.1932 176.6509 -178.3708 60.5417 -60.6142 171.4601 51.3524 -72.275 48.7297 -71.378 164.9946 -89.998 32.5846 148.2782 93.894 -143.5233 -27.8297 -0.0044 -178.8827 175.9555 -2.9228 179.9724 -0.0272 -0.006 -179.9953 -0.0223 179.9961 -0.0108 179.9996 178.7895 57.4135 -64.1465 -57.8174 -179.1934 59.2466 58.5111 -62.8649 175.5751 -0.011 179.9886 179.9812 -0.0193 -28.921 149.9871 151.0866 -30.0053 -0.0068 177.7078 179.9856 -2.2998 0.0422 -179.976 -179.9573 0.0245 179.9774 0.09 -0.0044 -179.8918 0.0257 -179.9845 -179.9848 0.005 179.9833 -0.0068 -0.0062 -179.9963 179.9983 -0.0156 0.0086 179.9947 0.027 179.4852 -177.8042 1.654 -0.0217 -179.4811 179.8669 0.4076 -0.0061 -179.994 179.9841 -0.0038 -0.0209 179.9992 179.9929 0.013 0.0194 179.9993 -179.9928 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 11626 LenP2D= 36682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00129 0.00439 0.00496 0.00715 0.00800 0.01152 0.01906 0.02105 0.02138 0.02163 0.02173 0.02175 0.02181 0.02184 0.02198 0.02206 0.02211 0.02214 0.02220 0.02226 0.02243 0.02250 0.02271 0.02341 0.02381 0.02486 0.04490 0.04586 0.04965 0.05381 0.05697 0.05974 0.07036 0.07197 0.07444 0.07526 0.09353 0.09598 0.12663 0.12827 0.13994 0.14832 0.15790 0.15902 0.15936 0.15977 0.15994 0.16000 0.16006 0.16014 0.16053 0.16104 0.16189 0.16518 0.18261 0.19368 0.20592 0.21452 0.21994 0.22165 0.22443 0.22912 0.23500 0.24221 0.24472 0.24707 0.24929 0.25151 0.26642 0.27346 0.30058 0.33785 0.33935 0.34047 0.34075 0.34081 0.34143 0.34152 0.34219 0.34363 0.34486 0.35017 0.35020 0.35022 0.35241 0.35306 0.35318 0.35335 0.35760 0.36477 0.37071 0.37562 0.38898 0.40037 0.40359 0.42254 0.42627 0.42796 0.44079 0.45401 0.46243 0.46600 0.46697 0.46822 0.47133 0.47385 0.48390 0.52497 0.54752 0.56368 0.56643 0.81889 0.83623 RFO step: Lambda=-1.31120553D-09. 1 2 0.00015472 0.00000002 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.41408 2.79458 2.78938 2.78720 2.77467 2.59513 1.96385 2.59516 2.58779 2.59017 2.58832 2.93311 2.11720 2.08652 2.08544 2.08778 2.74239 2.87611 2.64193 2.77676 2.71301 2.76197 2.71279 2.71533 2.70791 2.07061 2.62766 2.06722 2.08600 2.11705 2.08921 2.08808 2.11878 2.08654 2.06895 2.63105 2.06834 2.62969 2.06762 2.72228 2.06988 2.06948 1.97784 1.97912 1.95626 2.11805 2.14056 2.02455 2.06941 2.04890 1.94804 1.95949 1.89889 1.90787 1.87151 1.87446 1.96032 1.90960 1.88706 1.88174 1.93160 1.89247 2.19247 2.06592 2.02480 2.11300 2.09186 2.07833 2.12783 2.06357 2.09179 2.15023 2.10162 2.03130 2.11069 2.09148 2.08101 2.11768 2.08418 2.08133 2.13722 2.03491 2.11105 2.08963 2.05213 2.14142 1.91352 1.98288 1.91262 1.88681 1.88450 1.88079 1.91425 1.97385 1.92818 1.88445 1.87703 1.88303 2.10348 2.08060 2.09910 2.09350 2.06384 2.12585 2.09488 2.05409 2.13421 2.10976 2.09336 2.08007 2.10590 2.09652 2.08077 -2.65207 1.48192 -0.59036 1.37537 -0.77382 -2.84611 0.96142 -1.15164 3.02685 -3.05443 1.11570 -0.98900 -3.03287 1.14584 -0.96677 0.98364 -1.12084 3.04974 -1.40006 0.68895 2.74680 1.73309 -2.46109 -0.40324 0.00566 -3.12698 -3.12802 0.02252 -3.14157 0.00002 0.00001 -3.14132 0.00010 -3.14113 -0.00006 3.14124 -3.09765 1.08038 -0.98673 -0.91937 -3.02453 1.19155 1.10750 -0.99767 -3.06478 -0.00181 3.13979 3.14111 -0.00048 3.13584 -0.01443 -0.00704 3.12587 0.00135 -3.14095 -3.13905 0.00184 -0.00008 3.14114 3.14151 -0.00046 -3.14138 0.00047 0.00057 -3.14076 0.00001 -3.14130 3.14134 0.00004 3.14116 -0.00024 -0.00018 -3.14158 -3.14117 0.00011 0.00014 3.14142 -0.00126 3.14017 3.14106 -0.00069 0.00026 -3.14118 3.14157 0.00014 0.00015 -3.14132 3.14154 0.00007 -0.00018 3.14120 -3.14144 -0.00006 0.00004 -3.14135 3.14150 0.00011 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00002 -0.00007 0.00005 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00032 -0.00030 -0.00020 -0.00022 -0.00020 0.00017 0.00017 0.00017 0.00007 0.00007 0.00007 -0.00017 -0.00018 -0.00018 -0.00006 -0.00007 -0.00007 0.00012 0.00014 0.00012 0.00018 0.00020 0.00018 0.00001 0.00000 -0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00011 -0.00013 -0.00015 -0.00009 -0.00011 -0.00013 -0.00011 -0.00013 -0.00015 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00008 0.00006 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 2.41409 2.79459 2.78940 2.78721 2.77470 2.59513 1.96381 2.59516 2.58780 2.59017 2.58832 2.93310 2.11721 2.08652 2.08544 2.08778 2.74242 2.87610 2.64192 2.77676 2.71301 2.76196 2.71279 2.71533 2.70792 2.07061 2.62765 2.06722 2.08600 2.11704 2.08921 2.08808 2.11878 2.08654 2.06895 2.63105 2.06834 2.62969 2.06762 2.72228 2.06988 2.06948 1.97779 1.97910 1.95623 2.11807 2.14049 2.02460 2.06939 2.04889 1.94807 1.95948 1.89889 1.90787 1.87149 1.87445 1.96031 1.90961 1.88703 1.88176 1.93163 1.89246 2.19246 2.06593 2.02480 2.11301 2.09186 2.07832 2.12784 2.06355 2.09179 2.15023 2.10162 2.03131 2.11071 2.09147 2.08101 2.11768 2.08418 2.08133 2.13722 2.03492 2.11105 2.08964 2.05213 2.14142 1.91351 1.98286 1.91262 1.88682 1.88451 1.88080 1.91425 1.97385 1.92818 1.88445 1.87702 1.88302 2.10348 2.08060 2.09911 2.09350 2.06383 2.12586 2.09488 2.05409 2.13421 2.10975 2.09337 2.08007 2.10590 2.09652 2.08076 -2.65237 1.48160 -0.59067 1.37517 -0.77404 -2.84631 0.96159 -1.15147 3.02702 -3.05435 1.11577 -0.98892 -3.03305 1.14566 -0.96695 0.98357 -1.12091 3.04967 -1.39994 0.68909 2.74692 1.73327 -2.46089 -0.40306 0.00567 -3.12699 -3.12807 0.02246 -3.14156 0.00002 0.00000 -3.14134 0.00008 -3.14116 -0.00006 3.14125 -3.09776 1.08025 -0.98688 -0.91946 -3.02464 1.19141 1.10738 -0.99780 -3.06493 -0.00184 3.13977 3.14108 -0.00050 3.13591 -0.01435 -0.00698 3.12594 0.00134 -3.14096 -3.13906 0.00183 -0.00006 3.14118 3.14152 -0.00043 -3.14138 0.00049 0.00056 -3.14077 0.00002 -3.14129 3.14136 0.00005 3.14115 -0.00024 -0.00019 -3.14158 -3.14118 0.00010 0.00013 3.14142 -0.00124 3.14020 3.14109 -0.00066 0.00024 -3.14119 3.14155 0.00012 0.00015 -3.14131 3.14154 0.00007 -0.00018 3.14121 -3.14145 -0.00006 0.00003 -3.14136 3.14150 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000718 0.000155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328035e-09 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 11 6 16 17 7 11 27 9 12 10 13 7 23 24 25 26 9 11 14 10 15 13 19 20 18 28 18 29 30 31 32 33 34 35 36 21 37 22 38 22 39 40 1.2775 1.4788 1.4761 1.4749 1.4683 1.3733 1.0392 1.3733 1.3694 1.3707 1.3697 1.5521 1.1204 1.1041 1.1036 1.1048 1.4512 1.522 1.398 1.4694 1.4357 1.4616 1.4355 1.4369 1.433 1.0957 1.3905 1.0939 1.1039 1.1203 1.1056 1.105 1.1212 1.1042 1.0948 1.3923 1.0945 1.3916 1.0941 1.4406 1.0953 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 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 6 6 16 7 7 11 9 10 2 2 2 7 7 23 3 3 3 6 6 25 9 9 11 4 4 8 5 5 9 1 1 3 4 4 13 5 5 12 8 8 18 10 10 18 2 2 2 30 30 31 2 2 2 33 33 34 14 14 15 12 12 21 13 13 22 19 19 22 20 20 21 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 17 17 11 27 27 12 13 7 23 24 23 24 24 6 25 26 25 26 26 11 14 14 8 10 10 9 15 15 3 8 8 13 19 19 12 20 20 18 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 21 37 37 22 38 38 22 39 39 21 40 40 113.3219 113.3949 112.0854 121.3554 122.6448 115.9981 118.5684 117.3933 111.6143 112.2704 108.7985 109.313 107.2296 107.3989 112.3181 109.4122 108.1208 107.8159 110.6726 108.4303 125.6193 118.3683 116.0123 121.0659 119.8545 119.0797 121.9158 118.2336 119.8506 123.1988 120.4142 116.3849 120.9338 119.8332 119.233 121.3342 119.4145 119.2513 122.4535 116.592 120.9545 119.727 117.5785 122.6945 109.6368 113.6105 109.5852 108.1062 107.974 107.7616 109.6784 113.0931 110.4766 107.9709 107.5457 107.8894 120.5208 119.2095 120.2697 119.9485 118.2493 121.8022 120.0278 117.6909 122.2813 120.8801 119.9409 119.179 120.6594 120.1215 119.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 11 11 11 27 27 27 7 7 27 27 12 12 9 9 13 13 10 10 2 2 2 23 23 23 24 24 24 11 11 14 14 9 9 14 14 9 9 11 11 4 4 8 8 5 5 9 9 4 4 19 19 4 4 13 13 5 5 12 12 8 8 28 28 10 10 29 29 12 12 37 37 13 13 38 38 19 19 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 11 11 11 11 9 9 12 12 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 7 23 24 7 23 24 30 31 32 30 31 32 33 34 35 33 34 35 6 25 26 6 25 26 1 8 1 8 8 10 13 19 9 15 12 20 3 25 26 3 25 26 3 25 26 4 10 4 10 1 3 1 3 18 28 18 28 5 15 5 15 18 29 18 29 5 20 5 20 21 37 21 37 22 38 22 38 15 36 15 36 14 36 14 36 22 39 22 39 21 40 21 40 20 40 20 -151.9525 84.908 -33.8254 78.8028 -44.3367 -163.0701 55.0855 -65.9841 173.4259 -175.0058 63.9247 -56.6653 -173.7708 65.6517 -55.3917 56.3582 -64.2193 174.7372 -80.2176 39.4738 157.3798 99.2986 -141.0101 -23.1041 0.3242 -179.163 -179.2225 1.2903 -179.9987 0.0013 0.0007 -179.9845 0.0055 -179.9732 -0.0034 179.9801 -177.482 61.9011 -56.5357 -52.6758 -173.2927 68.2705 63.4548 -57.162 -175.5988 -0.1034 179.8966 179.9722 -0.0278 179.6706 -0.827 -0.4034 179.099 0.0773 -179.9632 -179.8543 0.1052 -0.0046 179.9738 179.9954 -0.0263 -179.9881 0.0268 0.0328 -179.9523 0.0003 -179.9832 179.9857 0.0021 179.9751 -0.0136 -0.0104 -179.999 -179.9756 0.0063 0.0083 179.9902 -0.0725 179.9184 179.9698 -0.0394 0.0146 -179.9761 179.9989 0.0082 0.0085 -179.9841 179.9967 0.004 -0.0105 179.9776 -179.9915 -0.0034 0.0021 -179.9861 179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20809999999983 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579553 0.000000 2.318774 3.724500 0.000000 2.635797 7.157405 4.117483 0.000000 5.114537 9.438144 5.992214 2.753944 0.000000 3.527991 1.457163 2.448802 6.025744 8.135718 0.000000 2.870948 2.445458 1.445181 5.124263 7.286761 1.521643 0.000000 2.344865 5.926839 2.433660 2.374959 3.638288 4.565960 3.797786 0.000000 2.855958 7.062799 3.663839 1.342342 2.377695 5.771644 4.927432 1.393414 0.000000 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AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501350 0.000000 2.332168 3.809544 0.000000 4.318802 6.231197 2.718504 0.000000 6.207010 8.975998 5.358466 2.877784 0.000000 3.356300 1.478830 2.509162 4.892075 7.560654 0.000000 2.842805 2.507404 1.468293 4.044670 6.791635 1.552135 0.000000 2.432471 6.001912 2.461702 2.459426 3.784119 4.591802 3.842723 0.000000 3.779955 6.672342 2.977919 1.373298 2.483419 5.248962 4.443795 1.451212 0.000000 4.948045 8.113120 4.442639 2.460510 1.370660 6.671549 5.910095 2.517528 1.469396 0.000000 1.277475 4.585341 1.373283 3.046867 5.123184 3.248139 2.477946 1.521971 2.644825 3.958620 0.000000 5.686553 7.290038 3.998639 1.369400 2.468660 6.014966 5.211263 3.700469 2.357930 2.760552 4.416004 0.000000 6.511567 8.621087 5.176796 2.463565 1.369678 7.282608 6.500436 4.227302 2.777847 2.341423 5.300162 1.461571 0.000000 2.786137 6.956304 3.704082 3.710379 4.200390 5.583580 4.953729 1.398048 2.447149 2.830157 2.477353 4.804411 5.002153 0.000000 5.104216 8.826476 5.235847 3.762772 2.408661 7.377434 6.678546 2.889402 2.514017 1.435664 4.405758 4.195895 3.652065 2.451672 0.000000 5.146750 1.476078 4.937144 7.343549 9.958946 2.468628 3.783511 6.855759 7.647377 9.033377 5.463534 8.430514 9.696999 7.637774 9.617564 0.000000 5.675665 1.474921 4.458835 6.537829 9.370781 2.468697 3.178938 6.827366 7.242415 8.684232 5.511658 7.395448 8.807249 7.939795 9.575976 2.447718 0.000000 4.217574 8.321070 4.938761 4.230374 3.677693 6.913011 6.278268 2.481530 2.857329 2.444259 3.830802 5.015044 4.785544 1.432966 1.390497 8.997989 9.246794 0.000000 6.566419 7.318465 4.539210 2.427337 3.759549 6.219414 5.464265 4.886755 3.676744 4.195006 5.295992 1.435545 2.499258 6.105211 5.630620 8.528701 7.134277 6.426855 0.000000 7.928305 9.751007 6.465550 3.757643 2.423596 8.469483 7.711194 5.663841 4.213715 3.662867 6.700622 2.500651 1.436892 6.410072 4.832253 10.851316 9.784824 6.075388 2.864760 0.000000 7.929278 8.598573 5.931366 3.693132 4.214826 7.547169 6.831088 6.123774 4.806366 5.004521 6.654102 2.448438 2.845219 7.252555 6.408593 9.797507 8.298176 7.385253 1.392292 2.460931 0.000000 8.533491 9.738146 6.771758 4.217707 3.690976 8.578812 7.846414 6.452984 5.024601 4.791386 7.264202 2.848317 2.449969 7.385004 6.073474 10.892385 9.561574 7.235497 2.464249 1.391572 1.440567 0.000000 3.946494 2.167484 2.715333 4.565995 7.190106 1.120373 2.194222 4.657253 5.066546 6.433559 3.562420 5.545307 6.811823 5.736428 7.250212 2.975224 2.663675 6.950631 5.652342 7.914208 6.916914 7.955437 0.000000 2.787515 2.111491 2.759463 5.164499 7.610692 1.104139 2.154876 4.349598 5.239392 6.589849 3.008501 6.385415 7.524591 5.113675 7.097494 2.535240 3.389667 6.466059 6.801194 8.793652 8.150142 9.059144 1.792810 0.000000 2.601550 2.749592 2.109699 4.757074 7.367212 2.162204 1.103565 4.122964 4.952394 6.378921 2.659877 5.984634 7.201714 5.034638 6.986004 3.898919 3.631283 6.417602 6.333974 8.460967 7.704091 8.671490 3.088264 2.434889 0.000000 3.865153 2.752466 2.094172 4.175541 7.024856 2.200107 1.104808 4.531110 4.857863 6.312669 3.336806 5.150060 6.535767 5.753768 7.240502 4.197812 2.889824 7.001432 5.129596 7.619774 6.432328 7.573196 2.593404 3.082812 1.791474 0.000000 3.225552 4.455662 1.039223 1.841072 4.655703 3.176315 2.209544 2.541836 2.500923 3.943079 2.053545 3.023639 4.291202 3.925867 4.967438 5.642818 4.837704 4.954037 3.500043 5.516592 4.892174 5.752410 3.061464 3.581019 3.000681 2.409722 0.000000 2.351655 6.765276 3.949189 4.581483 5.296109 5.493251 4.968882 2.127575 3.426265 3.925821 2.585291 5.771148 6.071004 1.095720 3.445812 7.311096 7.895965 2.206628 7.006898 7.488191 8.214228 8.426375 5.812266 4.862405 4.856344 5.886185 4.423299 0.000000 6.174173 9.902569 6.307257 4.627396 2.601433 8.446938 7.757715 3.982931 3.490478 2.170711 5.499673 4.815709 3.966047 3.461721 1.093927 10.680693 10.628769 2.184819 6.219473 4.906012 6.808553 6.247045 8.276829 8.164229 8.073674 8.289492 5.982761 4.376823 0.000000 4.633126 2.119542 4.931017 7.427311 9.906552 2.688116 3.911611 6.571146 7.532192 8.872388 5.180520 8.611909 9.795984 7.176462 9.300189 1.103864 3.398153 8.545685 8.886041 11.031708 10.203141 11.207808 3.361439 2.298293 3.829560 4.561170 5.762415 6.716455 10.359483 0.000000 5.650165 2.181396 5.312041 7.466538 9.996346 2.839807 4.335079 7.118293 7.806035 9.137519 5.850539 8.470516 9.703794 7.911875 9.749364 1.120294 2.799166 9.202212 8.528454 10.801828 9.737725 10.813820 2.933339 2.887831 4.668162 4.731620 5.898719 7.657045 10.778813 1.800619 0.000000 6.044744 2.120173 5.837341 8.290196 10.967165 3.413911 4.559769 7.847591 8.642740 10.051546 6.411736 9.355389 10.662091 8.630472 10.649322 1.105565 2.674717 10.012515 9.368613 11.792066 10.615823 11.768663 3.950086 3.570759 4.548698 4.820976 6.540522 8.264792 11.721076 1.787171 1.798052 0.000000 6.498520 2.119888 5.444584 7.594011 10.442163 3.414315 4.079498 7.824433 8.291296 9.743105 6.454064 8.444955 9.868754 8.897655 10.613223 2.673220 1.104962 10.235746 8.133605 10.829257 9.264952 10.562082 3.722369 4.214726 4.327053 3.752834 5.868593 8.782944 11.675238 3.662796 3.118802 2.422058 0.000000 6.172248 2.174800 4.816544 6.584522 9.342124 2.830377 3.756990 7.078532 7.360379 8.748453 5.890515 7.324552 8.714546 8.221854 9.694344 2.794054 1.121211 9.459000 6.976055 9.610980 8.058748 9.323802 2.572526 3.718306 4.418580 3.488844 5.044281 8.260291 10.712327 3.812969 2.682086 3.121027 1.800705 0.000000 5.615140 2.129307 4.086759 6.003344 8.875271 2.704050 2.853463 6.536462 6.822130 8.264067 5.284814 6.787638 8.231787 7.737884 9.241499 3.405333 1.104150 9.008507 6.434944 9.161339 7.577607 8.877757 2.889111 3.758519 3.361866 2.211196 4.334206 7.791956 10.282314 4.229692 3.824734 3.666418 1.782047 1.799120 0.000000 4.815360 9.089110 5.870951 5.324935 4.565870 7.715915 7.140668 3.456047 3.951741 3.442578 4.663803 6.088393 5.763806 2.187074 2.160307 9.664908 10.103521 1.094840 7.507693 6.988656 8.431588 8.205498 7.812297 7.161542 7.180073 7.925150 5.978642 2.530894 2.533392 9.115444 9.881239 10.667926 11.064255 10.341507 9.918390 0.000000 6.299181 6.471090 4.085880 2.644321 4.640419 5.498366 4.768139 4.990127 4.012466 4.836943 5.075073 2.178558 3.482897 6.318695 6.248989 7.725910 6.163900 6.862475 1.094518 3.959166 2.177749 3.468383 4.942791 6.206967 5.679230 4.290200 3.086358 7.106796 6.958528 8.169703 7.752879 8.504417 7.131107 6.018136 5.423359 7.957090 0.000000 8.622522 10.724258 7.347785 4.630890 2.627610 9.403469 8.651865 6.264572 4.846192 3.991707 7.440153 3.479753 2.173236 6.819879 4.919397 11.788162 10.817609 6.260901 3.958595 1.094135 3.468536 2.181729 8.858342 9.654318 9.361745 8.621428 6.443741 7.914823 4.746814 11.915434 11.726238 12.753562 11.871871 10.641872 10.215447 7.062410 5.052856 0.000000 8.682885 8.862584 6.557129 4.582370 5.309815 7.947436 7.281313 7.040389 5.785133 6.078864 7.422361 3.444082 3.940322 8.229300 7.491444 10.077452 8.381970 8.435733 2.158826 3.441216 1.095333 2.193985 7.283698 8.654581 8.181010 6.745894 5.531573 9.155071 7.903847 10.585713 9.993436 10.824862 9.284053 8.089162 7.625921 9.492606 2.515849 4.363928 0.000000 9.628613 10.720848 7.847628 5.312492 4.580053 9.598608 8.886455 7.534743 6.099157 5.771569 8.359148 3.943165 3.446494 8.431519 6.987808 11.874579 10.466867 8.206104 3.443865 2.159931 2.194251 1.095123 8.941495 10.106566 9.721904 8.563515 6.822264 9.484488 7.049517 12.227737 11.763665 12.732623 11.444890 10.184955 9.768108 9.140518 4.361319 2.525594 2.509171 0.000000 0.3990471 0.1560835 0.1151861 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 72906 LenC2= 11928 LenP2D= 37448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -951.183063148932 -951.212175267779 -0.029112118847 -951.061207440023 0.150967827756 -951.298823167199 -0.237615727176 -951.370702355295 -0.071879188096 -951.389829373688 -0.019127018393 -951.524842383695 -0.135013010007 -951.529989203746 -0.005146820051 -951.532871613176 -0.002882409430 -951.533575201598 -0.000703588422 -951.533630207733 -0.000055006135 -951.533638845448 -0.000008637714 -951.533370459771 0.000268385676 -951.533368955643 0.000001504128 -951.533371136694 -0.000002181051 -951.533371188761 -0.000000052068 -951.533371383524 -0.000000194762 -951.533371401791 -0.000000018268 -951.533371402606 -0.000000000814 -951.533371402814 -0.000000000208 -951.533371402827 -0.000000000013 -951.533371403 21 9.487815897136e+02 -5.544817895360e+03 1.980251103295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14530198e-01 1.23448078e+00 6.01756769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 7 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 -0.013700324 -0.036556415 -0.015543570 -0.006373651 -0.007050501 -0.000495125 0.014719101 0.008486190 -0.001038723 -0.019067507 -0.025987018 0.007423862 0.028999850 0.028793934 -0.000639558 0.005948146 -0.011357340 -0.001535857 0.007190949 0.000381919 0.003743495 -0.040767577 0.024434681 0.005703442 -0.001443606 -0.023508561 -0.001594182 0.019159297 0.008111026 -0.001537995 -0.015728326 0.002595234 0.009230384 -0.021823028 -0.006268818 -0.000217567 0.011742178 0.020312641 -0.002210805 -0.008906859 -0.012045452 0.000022353 -0.004733083 0.041880158 -0.000792773 0.000929065 -0.010460485 -0.004153745 -0.006524408 -0.013842910 0.005647585 0.027641991 0.017841980 -0.001291118 0.004490231 -0.042323431 0.002219978 0.041672488 -0.006330473 -0.000454118 -0.028472999 -0.019819614 0.001263683 0.020940813 0.027816210 -0.001305857 -0.004215800 0.016133421 0.000337420 0.003098440 -0.002879630 -0.003205711 -0.000521366 -0.005857660 -0.002390056 -0.007788626 -0.002065702 0.004900649 0.004090668 0.004048632 0.002014872 -0.006993990 -0.002898878 -0.001022540 0.006215103 -0.000130037 -0.000409659 0.004556610 -0.000184155 -0.004272026 -0.006938498 0.013358917 -0.003368050 -0.004563489 -0.003279940 0.002121442 -0.004854551 -0.002683851 -0.002790286 -0.003514777 0.015005789 0.002615893 0.005003087 0.000524340 0.003905697 -0.000221341 0.006250159 -0.000435151 -0.006328317 0.000572882 -0.000115015 0.000300062 0.006080851 -0.000334218 0.000280038 -0.006530914 0.000143460 0.006504007 -0.000567180 -0.000140512 0.042323431 0.013145874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.592221436961 -951.592243815252 -0.000022378291 -951.592243718982 0.000000096270 -951.592243967263 -0.000000248281 -951.592243966949 0.000000000314 -951.592243974856 -0.000000007907 -951.592243975448 -0.000000000592 -951.592243975439 0.000000000009 -951.592243975466 -0.000000000027 -951.592243975 9 9.469344421715e+02 -5.523786694322e+03 1.970610592980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717601 -14.035407 -14.030505 -14.004506 -13.982567 -9.990524 -9.975260 -9.973186 -9.969262 -9.969236 -9.937811 -9.935889 -9.934924 -9.932554 -9.930696 -9.930565 -9.928016 -9.925204 -9.918411 -9.908347 -9.906265 -9.902938 -0.930842 -0.920077 -0.857424 -0.832828 -0.820903 -0.805103 -0.777192 -0.718561 -0.706204 -0.692517 -0.667974 -0.636303 -0.630241 -0.605377 -0.598952 -0.568826 -0.560483 -0.526632 -0.520879 -0.516336 -0.505061 -0.472735 -0.459906 -0.446889 -0.442091 -0.434460 -0.419162 -0.414010 -0.412815 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0.50933 0.30521 0.51334 0.26787 0.51329 0.26129 0.50825 0.30549 0.51563 0.26601 0.51422 0.24405 0.51213 0.23163 0.51094 0.22157 0.51438 0.24727 0.51435 0.24579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N N 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 -0.298321 -0.086290 -0.374818 -0.123122 0.001975 -0.333895 -0.395080 0.163363 0.028302 0.036251 0.145483 0.106600 0.023517 -0.350845 -0.338160 -0.618334 -0.617154 -0.214747 -0.345370 -0.318866 -0.208720 -0.218705 0.176759 0.254351 0.254937 0.208935 0.368576 0.290260 0.268961 0.236193 0.185457 0.218793 0.225416 0.186255 0.218362 0.241728 0.256244 0.267492 0.238350 0.239866 0.00000 1.28564516e+00 -1.02345240e+00 1.16030255e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2678 -2.6014 2.9492 5.1130 -126.8631 -114.4495 -133.7814 3.5550 -6.8056 -6.1421 -1.8318 10.5819 -8.7501 3.5550 -6.8056 -6.1421 170.0190 -55.8729 47.8507 78.5242 -76.6425 88.0811 71.7438 -32.3036 11.0596 -29.5019 -8167.4980 -2509.7985 -1042.6611 -351.4898 -379.5715 -266.7168 433.7780 -327.1613 623.4723 -1840.2472 -1667.8570 -600.6433 133.0843 -104.7519 -118.3515 0 -951.592244 4.96E-9 3.9E-6 -1.3618819,7.8673487,-6.5054668,2.6430378,-5.0598218,-4.5664954 C01 [X(C17H18N4O1)] 1.2856452 -1.0234524 1.1603025 @ -0.000003985 0.000007114 -0.000003199 0.000000274 -0.000000650 -0.000008514 0.000019190 0.000004972 0.000003272 -0.000005343 -0.000001570 -0.000000845 0.000001219 0.000000945 0.000002108 0.000002584 0.000000266 -0.000001320 -0.000010965 -0.000005204 0.000000276 -0.000008083 0.000013049 -0.000005483 0.000003802 -0.000006850 0.000004645 -0.000000249 -0.000000084 0.000000871 0.000009141 -0.000002094 0.000004244 0.000010498 0.000002711 0.000002936 -0.000003782 -0.000002323 0.000001769 -0.000001445 -0.000004840 0.000004060 -0.000001521 0.000000808 0.000004246 -0.000004597 0.000002140 0.000003558 -0.000002791 -0.000000808 -0.000001783 0.000004748 0.000002130 0.000003433 -0.000000606 -0.000001726 0.000000388 -0.000000944 -0.000001563 0.000001201 -0.000001789 -0.000002273 -0.000000082 -0.000000222 -0.000000510 0.000000729 -0.000000986 0.000000764 -0.000000643 0.000001889 -0.000000246 0.000000424 0.000002387 0.000000540 -0.000002167 0.000002096 0.000001672 -0.000001678 -0.000011304 -0.000001792 -0.000003352 0.000001314 0.000001836 0.000001653 0.000000705 -0.000000074 0.000003485 0.000000159 -0.000000335 -0.000003428 0.000000658 -0.000001335 -0.000004018 0.000000580 -0.000000381 -0.000002557 -0.000000652 -0.000000480 -0.000004104 0.000000337 -0.000001182 -0.000003087 0.000000035 0.000000625 -0.000002987 0.000000512 0.000001207 0.000004563 -0.000000806 -0.000000070 -0.000000982 -0.000000444 -0.000001478 0.000002368 -0.000000773 -0.000001407 -0.000000901 -0.000000838 -0.000001505 0.000000900 276.20809999999983 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149195 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29476.inp" -scrdir="/scratch/" chk=000149195-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 000149195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000045 0.083248 0.027314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.6493682041 256 600 256 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501350 0.000000 2.332168 3.809545 0.000000 4.318803 6.231197 2.718504 0.000000 6.207011 8.975998 5.358466 2.877784 0.000000 3.356300 1.478830 2.509163 4.892075 7.560655 0.000000 2.842806 2.507404 1.468293 4.044670 6.791635 1.552135 0.000000 2.432472 6.001912 2.461702 2.459425 3.784118 4.591803 3.842723 0.000000 3.779956 6.672343 2.977919 1.373298 2.483419 5.248963 4.443796 1.451211 0.000000 4.948045 8.113119 4.442638 2.460509 1.370660 6.671549 5.910095 2.517527 1.469395 0.000000 1.277476 4.585341 1.373282 3.046867 5.123183 3.248139 2.477947 1.521971 2.644825 3.958620 0.000000 5.686554 7.290039 3.998639 1.369401 2.468661 6.014966 5.211263 3.700469 2.357931 2.760552 4.416004 0.000000 6.511568 8.621087 5.176796 2.463565 1.369679 7.282609 6.500437 4.227302 2.777847 2.341423 5.300162 1.461571 0.000000 2.786137 6.956303 3.704082 3.710380 4.200391 5.583580 4.953728 1.398049 2.447149 2.830157 2.477352 4.804412 5.002154 0.000000 5.104217 8.826477 5.235847 3.762772 2.408661 7.377435 6.678546 2.889402 2.514017 1.435664 4.405758 4.195896 3.652064 2.451673 0.000000 5.146750 1.476079 4.937144 7.343550 9.958947 2.468628 3.783511 6.855759 7.647378 9.033376 5.463534 8.430514 9.697000 7.637773 9.617565 0.000000 5.675665 1.474921 4.458836 6.537829 9.370781 2.468696 3.178938 6.827365 7.242415 8.684231 5.511658 7.395447 8.807248 7.939794 9.575976 2.447719 0.000000 4.217574 8.321070 4.938760 4.230374 3.677693 6.913011 6.278267 2.481529 2.857329 2.444259 3.830802 5.015045 4.785544 1.432965 1.390498 8.997989 9.246793 0.000000 6.566420 7.318465 4.539211 2.427337 3.759550 6.219414 5.464264 4.886755 3.676744 4.195006 5.295992 1.435545 2.499259 6.105211 5.630621 8.528701 7.134277 6.426855 0.000000 7.928306 9.751007 6.465550 3.757643 2.423597 8.469484 7.711195 5.663840 4.213715 3.662867 6.700622 2.500651 1.436892 6.410073 4.832253 10.851317 9.784824 6.075389 2.864761 0.000000 7.929279 8.598573 5.931366 3.693132 4.214826 7.547169 6.831088 6.123774 4.806366 5.004520 6.654101 2.448437 2.845219 7.252555 6.408593 9.797507 8.298176 7.385253 1.392292 2.460931 0.000000 8.533492 9.738147 6.771758 4.217707 3.690977 8.578813 7.846415 6.452984 5.024602 4.791387 7.264203 2.848317 2.449970 7.385005 6.073474 10.892386 9.561574 7.235498 2.464249 1.391572 1.440567 0.000000 3.946493 2.167484 2.715333 4.565996 7.190106 1.120373 2.194223 4.657253 5.066546 6.433558 3.562419 5.545308 6.811823 5.736427 7.250213 2.975224 2.663675 6.950630 5.652343 7.914209 6.916915 7.955438 0.000000 2.787514 2.111492 2.759464 5.164499 7.610693 1.104140 2.154876 4.349598 5.239392 6.589849 3.008501 6.385416 7.524591 5.113675 7.097494 2.535241 3.389667 6.466059 6.801195 8.793653 8.150142 9.059145 1.792810 0.000000 2.601550 2.749592 2.109699 4.757074 7.367213 2.162204 1.103566 4.122965 4.952394 6.378920 2.659877 5.984634 7.201714 5.034637 6.986005 3.898919 3.631283 6.417602 6.333974 8.460967 7.704091 8.671490 3.088264 2.434889 0.000000 3.865153 2.752466 2.094172 4.175541 7.024855 2.200107 1.104808 4.531109 4.857862 6.312668 3.336806 5.150060 6.535767 5.753767 7.240502 4.197812 2.889824 7.001431 5.129595 7.619773 6.432328 7.573197 2.593403 3.082812 1.791474 0.000000 3.225553 4.455661 1.039223 1.841072 4.655704 3.176315 2.209543 2.541836 2.500924 3.943079 2.053545 3.023640 4.291203 3.925867 4.967439 5.642818 4.837703 4.954037 3.500043 5.516592 4.892174 5.752410 3.061463 3.581020 3.000681 2.409721 0.000000 2.351655 6.765277 3.949189 4.581483 5.296109 5.493252 4.968883 2.127576 3.426265 3.925821 2.585291 5.771149 6.071004 1.095720 3.445812 7.311097 7.895965 2.206628 7.006899 7.488191 8.214228 8.426376 5.812267 4.862406 4.856344 5.886186 4.423300 0.000000 6.174173 9.902569 6.307257 4.627396 2.601433 8.446939 7.757715 3.982931 3.490477 2.170712 5.499673 4.815710 3.966047 3.461721 1.093927 10.680694 10.628769 2.184819 6.219474 4.906013 6.808553 6.247046 8.276829 8.164229 8.073674 8.289492 5.982762 4.376822 0.000000 4.633126 2.119542 4.931017 7.427311 9.906552 2.688116 3.911611 6.571146 7.532192 8.872387 5.180520 8.611909 9.795984 7.176461 9.300189 1.103864 3.398153 8.545684 8.886040 11.031708 10.203141 11.207808 3.361438 2.298293 3.829560 4.561170 5.762414 6.716455 10.359483 0.000000 5.650165 2.181396 5.312041 7.466539 9.996347 2.839807 4.335080 7.118294 7.806035 9.137519 5.850539 8.470516 9.703794 7.911875 9.749364 1.120295 2.799166 9.202212 8.528454 10.801828 9.737725 10.813820 2.933339 2.887832 4.668162 4.731620 5.898719 7.657045 10.778813 1.800619 0.000000 6.044743 2.120174 5.837342 8.290197 10.967166 3.413910 4.559769 7.847591 8.642741 10.051545 6.411737 9.355389 10.662091 8.630472 10.649322 1.105564 2.674718 10.012514 9.368613 11.792067 10.615823 11.768663 3.950086 3.570759 4.548699 4.820976 6.540522 8.264793 11.721076 1.787171 1.798052 0.000000 6.498520 2.119888 5.444585 7.594012 10.442164 3.414315 4.079498 7.824434 8.291297 9.743105 6.454064 8.444955 9.868754 8.897655 10.613223 2.673220 1.104963 10.235745 8.133605 10.829258 9.264952 10.562083 3.722369 4.214726 4.327054 3.752834 5.868593 8.782945 11.675238 3.662795 3.118802 2.422059 0.000000 6.172248 2.174799 4.816544 6.584523 9.342124 2.830376 3.756990 7.078532 7.360380 8.748453 5.890515 7.324552 8.714546 8.221854 9.694344 2.794054 1.121211 9.459000 6.976056 9.610980 8.058749 9.323803 2.572526 3.718306 4.418580 3.488844 5.044281 8.260292 10.712328 3.812968 2.682085 3.121027 1.800704 0.000000 5.615140 2.129306 4.086760 6.003345 8.875272 2.704050 2.853464 6.536462 6.822131 8.264067 5.284814 6.787639 8.231788 7.737884 9.241500 3.405332 1.104149 9.008507 6.434945 9.161340 7.577607 8.877758 2.889112 3.758520 3.361866 2.211197 4.334206 7.791957 10.282314 4.229691 3.824733 3.666418 1.782047 1.799119 0.000000 4.815361 9.089111 5.870951 5.324935 4.565870 7.715915 7.140668 3.456048 3.951741 3.442579 4.663803 6.088393 5.763806 2.187075 2.160307 9.664908 10.103521 1.094841 7.507693 6.988656 8.431588 8.205499 7.812297 7.161542 7.180073 7.925150 5.978643 2.530894 2.533392 9.115444 9.881239 10.667926 11.064256 10.341507 9.918391 0.000000 6.299181 6.471090 4.085880 2.644321 4.640420 5.498367 4.768139 4.990127 4.012466 4.836943 5.075073 2.178558 3.482898 6.318696 6.248990 7.725911 6.163899 6.862475 1.094518 3.959166 2.177748 3.468383 4.942791 6.206968 5.679231 4.290200 3.086358 7.106797 6.958529 8.169702 7.752879 8.504417 7.131107 6.018136 5.423360 7.957091 0.000000 8.622522 10.724257 7.347784 4.630889 2.627609 9.403469 8.651865 6.264571 4.846192 3.991706 7.440152 3.479752 2.173235 6.819879 4.919396 11.788162 10.817608 6.260901 3.958595 1.094135 3.468535 2.181729 8.858342 9.654317 9.361745 8.621427 6.443741 7.914823 4.746814 11.915433 11.726238 12.753562 11.871871 10.641872 10.215447 7.062410 5.052856 0.000000 8.682886 8.862584 6.557130 4.582370 5.309815 7.947436 7.281313 7.040388 5.785133 6.078863 7.422361 3.444082 3.940322 8.229301 7.491444 10.077453 8.381970 8.435733 2.158826 3.441216 1.095334 2.193984 7.283699 8.654581 8.181010 6.745893 5.531574 9.155071 7.903847 10.585713 9.993436 10.824862 9.284054 8.089163 7.625921 9.492606 2.515849 4.363928 0.000000 9.628613 10.720847 7.847628 5.312491 4.580053 9.598608 8.886454 7.534742 6.099156 5.771568 8.359147 3.943164 3.446494 8.431519 6.987808 11.874579 10.466867 8.206104 3.443865 2.159931 2.194251 1.095122 8.941495 10.106566 9.721904 8.563515 6.822264 9.484488 7.049517 12.227736 11.763664 12.732622 11.444890 10.184955 9.768108 9.140518 4.361319 2.525593 2.509170 0.000000 C17H18N4O 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 0 276.20809999999983 AuxInfo=1/0/N:16,17,22,21,18,14,20,19,15,7,6,8,13,12,10,9,11,3,5,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1/rA:40O1NNN2N2CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;;s4s8;s5s9;s1s3s8;s4;s5s12;s8;s10;s2;s2;s14s15;s12;s13;s19;s20s21;s6;s6;s7;s7;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3990471 0.1560835 0.1151861 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= 14196 NPrTT= 72906 LenC2= 11928 LenP2D= 37448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -951.265135586667 -951.250047486521 0.015088100145 -951.136352973657 0.113694512864 -949.691109533765 1.445243439893 -949.691122698141 -0.000013164376 -948.716403217942 0.974719480199 -948.679780762757 0.036622455185 -938.139032977711 10.540747785046 -949.553701918390 -11.414668940679 -951.261473828093 -1.707771909703 -951.403478284588 -0.142004456496 -950.413932866382 0.989545418206 -951.200948201463 -0.787015335080 -951.567112256643 -0.366164055180 -951.586089600602 -0.018977343959 -951.590962966614 -0.004873366012 -951.592153210560 -0.001190243946 -951.592253104452 -0.000099893891 -951.592276006879 -0.000022902427 -951.592278399428 -0.000002392549 -951.592278910262 -0.000000510834 -951.592278962415 -0.000000052153 -951.592278967751 -0.000000005336 -951.592278968687 -0.000000000936 -951.592278968873 -0.000000000187 -951.592278968999 -0.000000000126 -951.592278969001 -0.000000000002 -951.592278969024 -0.000000000023 -951.592278969 28 9.469342313869e+02 -5.523786260826e+03 1.970610382265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588919. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.49D+03 2.68D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.77D+02 4.91D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.22D+00 1.25D-01. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.12D-04 3.35D-03. 88 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.49D-07 3.16D-05. 13 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.59D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.13D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.940 -25.745 315.411 13.221 8.496 107.717 583.907 -72.967 731.564 50.473 28.027 175.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3847.700S 2017-07-31T01:34:44.000+02:00 -18.71760 -14.03541 -14.03051 -14.00452 -13.98256 -9.99053 -9.97526 -9.97319 -9.96927 -9.96924 -9.93782 -9.93589 -9.93492 -9.93256 -9.93070 -9.93057 -9.92801 -9.92520 -9.91841 -9.90835 -9.90627 -9.90294 -0.93085 -0.92008 -0.85742 -0.83283 -0.82091 -0.80511 -0.77720 -0.71856 -0.70620 -0.69252 -0.66797 -0.63630 -0.63024 -0.60538 -0.59895 -0.56883 -0.56048 -0.52663 -0.52088 -0.51634 -0.50506 -0.47274 -0.45991 -0.44689 -0.44209 -0.43446 -0.41916 -0.41402 -0.41282 -0.40772 -0.40480 -0.39802 -0.38159 -0.36589 -0.36455 -0.35902 -0.34735 -0.34581 -0.34432 -0.33774 -0.33276 -0.33076 -0.32500 -0.32082 -0.31590 -0.31236 -0.29894 -0.28994 -0.26718 -0.25426 -0.25103 -0.21928 -0.21827 -0.20241 -0.19384 -0.15285 -0.13830 -0.07519 -0.06875 -0.04584 -0.01365 0.01966 0.07668 0.08069 0.08326 0.08444 0.09803 0.10980 0.11072 0.11388 0.12201 0.12346 0.12548 0.12892 0.13343 0.13445 0.14510 0.14973 0.15279 0.15963 0.17237 0.17427 0.17638 0.18252 0.18544 0.19531 0.19723 0.20101 0.20993 0.21641 0.21759 0.21987 0.22696 0.23343 0.23365 0.24068 0.24701 0.25869 0.26145 0.26298 0.26732 0.27915 0.28699 0.29169 0.29905 0.30028 0.30078 0.30822 0.31387 0.31620 0.31957 0.32678 0.33178 0.33754 0.34205 0.34904 0.35012 0.35917 0.36116 0.36269 0.36680 0.36709 0.36782 0.37394 0.38159 0.39027 0.39579 0.39689 0.40088 0.40235 0.40719 0.41751 0.42326 0.43428 0.43912 0.44611 0.45281 0.45934 0.46407 0.47893 0.48673 0.49514 0.51838 0.53679 0.54093 0.55394 0.56858 0.57861 0.58086 0.59302 0.59580 0.60512 0.61382 0.62003 0.63586 0.64193 0.65425 0.66683 0.67664 0.68602 0.72964 0.73216 0.75837 0.76991 0.78558 0.79529 0.83381 0.84087 0.84847 0.85864 0.88733 0.89578 0.90895 0.92284 0.92428 0.93732 0.94607 0.94796 0.95262 0.97455 0.99169 1.00318 1.00851 1.01215 1.02577 1.03863 1.06203 1.08136 1.08550 1.10991 1.12119 1.13037 1.13914 1.14745 1.16443 1.17804 1.18534 1.19096 1.23826 1.24341 1.26483 1.27124 1.28016 1.32726 1.35431 1.44117 1.46008 1.47841 1.48836 1.50640 1.54320 1.73441 22.25531 22.34168 22.51215 22.51646 22.53601 22.54511 22.56985 22.58114 22.59738 22.60194 22.62766 22.64370 22.64795 22.66401 22.68149 22.74069 22.76400 31.52785 31.53240 31.54510 31.54828 41.58552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N N 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 -0.298356 -0.086267 -0.374870 -0.123093 0.002034 -0.333894 -0.394904 0.163219 0.028363 0.036180 0.145491 0.106517 0.023458 -0.350751 -0.338087 -0.618367 -0.617257 -0.214755 -0.345245 -0.318888 -0.208727 -0.218684 0.176757 0.254355 0.254885 0.208898 0.368596 0.290253 0.268942 0.236200 0.185436 0.218791 0.225444 0.186285 0.218383 0.241730 0.256200 0.267505 0.238353 0.239871 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 O N N N N C C C C C C C C C C C C C C C C C -0.298356 -0.086267 -0.006274 -0.123093 0.002034 0.097218 0.068878 0.163219 0.028363 0.036180 0.145491 0.106517 0.023458 -0.060498 -0.069145 0.022060 0.012855 0.026975 -0.089045 -0.051383 0.029625 0.021187 0.00000 1.22781891e+00 -1.53278421e+00 4.35304870e-01 3.10940110e+02 -2.57452906e+01 3.15411419e+02 1.32206535e+01 8.49562428e+00 1.07717071e+02 -6.6830 -0.0010 -0.0009 -0.0005 2.1469 5.2134 17.6241 29.3927 32.2165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4948 29.3663 32.0518 65.6125 74.7641 87.9133 102.7622 116.0303 164.5799 185.1545 213.8422 219.0031 237.3250 246.2328 272.2276 289.5285 325.4721 340.8784 350.6275 387.9018 404.6395 418.9710 429.4899 485.0089 485.8654 497.0578 521.4848 531.5586 542.2157 585.9215 605.1063 630.5479 663.2466 721.7668 726.9547 757.9320 767.9419 774.8676 793.0133 811.9041 830.6484 842.8361 849.0598 867.6853 885.1027 904.2177 954.8412 967.4729 974.5269 1000.2533 1004.3312 1010.7891 1014.9060 1032.7089 1035.5872 1055.6376 1071.4181 1078.6496 1091.2388 1123.5621 1136.7833 1152.2613 1164.6904 1190.1359 1197.2137 1231.4429 1255.6931 1264.2629 1268.0275 1274.0481 1275.2426 1284.6190 1302.1961 1324.1442 1346.2917 1367.1741 1377.4327 1403.3419 1418.5207 1421.4053 1439.4332 1450.4349 1462.2675 1462.4509 1468.1125 1469.0274 1474.7630 1480.9059 1485.6195 1499.3479 1529.9055 1547.5207 1551.5987 1579.9968 1606.5193 1632.3821 2840.0816 2846.3558 2863.3365 3014.1685 3017.5074 3021.2811 3051.1242 3075.4648 3081.0935 3086.7852 3137.9856 3142.5134 3149.9377 3155.9218 3163.9484 3174.3866 3175.5539 3219.8430 3.3536 3.1009 4.9624 6.3643 4.5044 2.4776 5.3596 3.6449 4.0676 3.2376 1.3667 1.9332 1.6369 3.2550 3.1045 4.3532 5.3391 7.3293 2.8961 3.4851 3.8346 3.1106 3.8094 4.1977 3.8715 3.4662 7.2334 5.9752 5.2921 3.8238 7.7760 7.1675 6.1066 4.7075 3.9127 2.3819 2.5150 1.4379 2.1494 3.0733 3.2269 2.3813 4.2970 1.1446 1.6673 6.6500 5.4184 1.3521 1.3470 1.3326 2.1647 1.3797 3.3496 2.4143 1.6795 2.3556 2.3061 1.7046 1.3944 1.6350 1.4974 1.2705 1.1844 1.9413 2.0090 2.6089 3.2735 2.1193 2.6694 2.4887 1.8504 2.7436 1.1965 1.3190 2.8783 1.3181 2.2775 5.8429 1.1395 3.8856 1.1471 1.1404 1.4595 1.7448 1.0986 2.9201 1.0517 1.0909 1.0573 7.4662 6.4183 1.9470 6.2694 4.9216 5.9252 6.3865 1.0580 1.0645 1.0627 1.0608 1.0724 1.0700 1.0883 1.1010 1.1003 1.1043 1.0860 1.0875 1.0892 1.0915 1.0964 1.0992 1.1005 1.0852 0.0006 0.0016 0.0030 0.0161 0.0148 0.0113 0.0333 0.0289 0.0649 0.0654 0.0368 0.0546 0.0543 0.1163 0.1356 0.2150 0.3332 0.5018 0.2098 0.3090 0.3699 0.3217 0.4140 0.5818 0.5385 0.5046 1.1590 0.9947 0.9167 0.7734 1.6775 1.6790 1.5827 1.4449 1.2183 0.8062 0.8739 0.5087 0.7964 1.1936 1.3118 0.9966 1.8251 0.5077 0.7696 3.2034 2.9106 0.7457 0.7537 0.7856 1.2865 0.8306 2.0328 1.5171 1.0612 1.5466 1.5597 1.1685 0.9783 1.2160 1.1401 0.9938 0.9466 1.6201 1.6966 2.3310 3.0411 1.9958 2.5289 2.3801 1.7730 2.6676 1.1954 1.3626 3.0737 1.4515 2.5459 6.7797 1.3509 4.6253 1.4004 1.4135 1.8387 2.1986 1.3951 3.7129 1.3476 1.4096 1.3748 9.8890 8.8512 2.7472 8.8927 7.2388 9.0100 10.0266 5.0278 5.0811 5.1336 5.6782 5.7530 5.7544 5.9693 6.1354 6.1544 6.1997 6.3005 6.3276 6.3676 6.4048 6.4664 6.5259 6.5388 6.6288 0.4061 0.1638 0.5676 2.8482 0.4544 1.1194 6.2795 3.7778 0.5468 0.0029 0.1997 7.3888 2.8572 0.4387 6.1086 2.8107 12.6677 7.9015 10.3226 4.5186 1.9956 5.3745 1.4620 9.9152 2.0620 0.5871 2.0431 0.7828 3.7913 0.0646 3.0970 1.8803 7.8479 8.4006 4.1952 62.8532 4.9198 63.8458 6.5106 3.8496 12.7704 36.0931 11.0681 83.5210 10.0405 2.1120 12.3876 0.2180 2.8523 0.0078 7.6869 1.8656 13.5797 15.3393 14.7019 61.8057 15.2146 8.0425 11.2880 6.7790 9.6036 4.9031 0.5591 8.4758 3.6172 6.5590 13.6725 16.0176 2.5243 8.5418 16.8672 7.7272 0.7353 0.3520 16.9582 1.5369 2.1901 0.0870 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