Gaussian 09 GINC-KIMIK2078 CBGUSER 000256130 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7475.inp" -scrdir="/scratch/" chk=000256130.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256130 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 16 16 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 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 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 21 21 22 22 22 19 20 7 19 32 8 18 9 20 33 10 11 18 12 13 16 17 14 15 12 23 13 24 25 26 16 27 17 28 29 30 31 21 22 34 35 36 37 38 39 1.2124 1.214 1.4291 1.4174 1.022 1.4276 1.2978 1.4319 1.4134 1.0214 1.4068 1.4065 1.4763 1.4136 1.4054 1.4074 1.4105 1.4053 1.413 1.3916 1.0906 1.393 1.0954 1.0866 1.0963 1.3933 1.0965 1.3904 1.0876 1.0894 1.0914 1.104 1.5037 1.5043 1.098 1.1042 1.0979 1.0979 1.1039 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 8 9 9 20 10 10 11 3 3 12 4 4 16 5 5 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 8 8 14 8 8 15 4 4 6 1 1 3 2 2 5 19 19 19 34 34 35 20 20 20 37 37 38 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 32 32 18 20 33 33 11 18 18 12 13 13 16 17 17 14 15 15 12 23 23 13 24 24 10 25 25 11 26 26 16 27 27 17 28 28 14 29 29 15 30 30 6 31 31 3 21 21 5 22 22 34 35 36 35 36 36 37 38 39 38 39 39 126.2115 115.5181 118.2703 121.7969 126.1111 115.3956 118.4933 119.1549 119.0062 121.839 117.2005 122.6486 120.1509 123.6753 116.4473 119.7427 122.5257 117.2794 120.1943 120.7156 120.0516 119.2327 120.8396 119.3977 119.7627 119.5645 120.8148 119.6207 119.5745 120.4575 119.968 119.6936 120.386 119.9205 119.8674 120.7138 119.4182 120.3943 120.257 119.3397 120.1005 119.46 120.4395 119.9856 125.3404 114.6715 122.6079 123.9241 113.468 122.68 123.7245 113.5955 112.6468 109.6028 112.6641 106.6971 108.1855 106.7057 112.596 109.5844 112.6574 106.7261 108.1932 106.7524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 32 32 7 7 32 32 18 18 8 8 20 20 33 33 9 9 33 33 11 11 18 18 10 10 18 18 10 10 11 11 3 3 13 13 3 3 12 12 4 4 17 17 4 4 16 16 5 5 15 15 5 5 14 14 6 6 23 23 6 6 24 24 9 9 27 27 9 9 28 28 1 1 1 3 3 3 2 2 2 5 5 5 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 19 19 19 19 8 8 18 18 9 9 9 9 20 20 20 20 10 10 10 10 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 12 13 12 13 1 21 1 21 16 17 6 31 14 15 14 15 2 22 2 22 12 23 12 23 13 24 13 24 4 31 4 31 10 25 10 25 11 26 11 26 14 29 14 29 15 30 15 30 16 27 16 27 17 28 17 28 7 25 7 25 7 26 7 26 8 29 8 29 8 30 8 30 34 35 36 34 35 36 37 38 39 37 38 39 179.6535 -0.3867 -0.3175 179.6423 -0.0444 179.9609 179.926 -0.0687 41.3793 -142.8627 -179.1564 1.4495 -2.4619 177.8298 177.511 -2.1973 -0.2989 179.7676 179.729 -0.2045 0.006 -179.9225 -179.9495 0.122 -0.0306 179.9495 179.9236 -0.0963 -175.1632 4.2929 4.8825 -175.6613 179.9366 -0.0763 -0.0242 179.9628 -179.9586 0.058 0.0001 -179.9834 176.1622 -2.7396 0.5367 -178.3651 -176.9218 3.0623 -0.9872 178.9968 179.7733 -0.223 -0.5267 179.477 179.7931 0.0786 0.0776 -179.6369 0.0211 -179.9661 179.9501 -0.0371 0.0275 -179.989 -179.9525 0.031 0.2162 179.128 -179.7875 -0.8757 0.6794 -179.3045 -179.6023 0.4138 118.5968 -0.0271 -118.6728 -61.4086 179.9675 61.3219 118.5932 -0.0225 -118.7102 -61.4742 179.9101 61.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 10142 LenP2D= 32055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00704 0.00713 0.00855 0.00991 0.01063 0.01275 0.01304 0.01385 0.01388 0.01461 0.01510 0.01704 0.01757 0.01785 0.01847 0.01866 0.01947 0.01972 0.02031 0.02037 0.02048 0.02058 0.02075 0.02083 0.02099 0.02102 0.02112 0.02120 0.02124 0.02135 0.03068 0.03665 0.07158 0.07173 0.07476 0.07504 0.14132 0.14915 0.15984 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16031 0.16273 0.16362 0.20744 0.21979 0.22073 0.22124 0.22532 0.22874 0.23111 0.23251 0.23300 0.24027 0.24371 0.24979 0.24999 0.25000 0.25008 0.25055 0.28207 0.31711 0.31966 0.33089 0.33230 0.33242 0.33650 0.33897 0.33909 0.33919 0.33949 0.34120 0.34211 0.34651 0.34769 0.34918 0.34967 0.35126 0.35293 0.35899 0.39773 0.40696 0.40755 0.40965 0.41467 0.41607 0.42742 0.43494 0.43817 0.44016 0.44080 0.44141 0.44413 0.44700 0.45224 0.45620 0.46952 0.48495 0.51378 0.69122 0.84365 0.98412 RFO step: Lambda=-1.08824587D-07. 1 2 0.00110718 0.00000068 0.00000036 0.00000026 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 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 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 2.38816 2.39160 2.68515 2.64932 1.93399 2.67918 2.48176 2.69016 2.64322 1.93354 2.68788 2.69078 2.77420 2.68893 2.69422 2.69486 2.68838 2.68699 2.68912 2.65389 2.07324 2.65307 2.06866 2.07478 2.06187 2.65877 2.06228 2.65196 2.07502 2.07191 2.06787 2.10078 2.89020 2.89138 2.08997 2.07717 2.08999 2.09002 2.07729 2.09003 2.25348 2.00947 2.02023 2.12539 2.25152 2.00841 2.02325 2.06555 2.09118 2.12646 2.04800 2.14938 2.08580 2.17507 2.04612 2.06088 2.15137 2.05012 2.08155 2.10794 2.08743 2.08782 2.12160 2.05804 2.10355 2.10024 2.09219 2.09076 2.08524 2.07976 2.11819 2.08831 2.07956 2.11528 2.10483 2.09242 2.08590 2.12144 2.09014 2.07096 2.10864 2.06276 2.11174 2.13257 2.13317 2.01719 2.15847 2.14420 1.98052 2.15854 2.14211 1.98253 1.94355 1.89418 1.94353 1.89719 1.88722 1.89719 1.94389 1.89366 1.94395 1.89705 1.88707 1.89723 3.13663 -0.00550 -0.00344 3.13761 0.00015 -3.14042 3.14021 -0.00036 0.53016 -2.66316 -3.07812 0.08899 -0.02916 3.13072 3.11399 -0.00932 0.00064 -3.14139 3.14067 -0.00136 0.00028 -3.14106 -3.14115 0.00070 0.00093 -3.14093 -3.14083 0.00049 -3.12329 -0.00563 0.01847 3.13613 -3.14152 -0.00074 0.00060 3.14138 -3.14045 0.00085 0.00058 -3.14130 3.11581 0.01309 0.02634 -3.07638 -3.13403 0.01746 -0.04068 3.11082 3.14005 -0.01016 -0.02014 3.11283 3.12997 -0.00159 0.00590 -3.12566 -0.00103 3.14137 3.14030 -0.00048 -0.00136 3.14053 3.14051 -0.00078 0.00379 3.10692 -3.12900 -0.02587 0.02512 -3.12665 -3.12647 0.00494 2.08897 0.00132 -2.08631 -1.05363 -3.14128 1.05427 2.08517 -0.00218 -2.08979 -1.05599 3.13984 1.05224 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 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-0.00008 0.00004 -0.00002 -0.00002 -0.00009 0.00008 0.00001 -0.00001 0.00006 -0.00014 0.00004 0.00003 0.00004 -0.00010 0.00007 -0.00004 0.00003 0.00002 0.00003 -0.00016 -0.00016 -0.00024 -0.00024 0.00107 -0.00095 0.00115 -0.00086 -0.00154 -0.00145 -0.00084 0.00031 0.00046 0.00037 0.00038 0.00029 -0.00043 0.00008 -0.00035 0.00016 0.00006 -0.00002 0.00013 0.00004 -0.00002 -0.00001 -0.00009 -0.00008 0.00060 -0.00048 0.00067 -0.00041 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00007 -0.00004 -0.00002 0.00004 -0.00008 0.00014 0.00002 -0.00005 -0.00016 0.00005 -0.00006 0.00014 0.00003 0.00005 -0.00006 -0.00007 -0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00007 0.00006 0.00004 -0.00014 -0.00002 -0.00004 0.00008 -0.00065 -0.00072 -0.00072 0.00135 0.00128 0.00128 0.00008 0.00006 0.00001 -0.00042 -0.00044 -0.00049 2.38820 2.39162 2.68514 2.64931 1.93399 2.67919 2.48179 2.69006 2.64320 1.93354 2.68788 2.69078 2.77420 2.68890 2.69423 2.69484 2.68842 2.68697 2.68911 2.65389 2.07323 2.65307 2.06866 2.07478 2.06186 2.65877 2.06229 2.65192 2.07502 2.07191 2.06787 2.10079 2.89019 2.89138 2.08997 2.07716 2.08999 2.09002 2.07728 2.09004 2.25356 2.00947 2.02015 2.12552 2.25141 2.00852 2.02325 2.06552 2.09120 2.12646 2.04797 2.14943 2.08579 2.17528 2.04595 2.06084 2.15128 2.05020 2.08157 2.10794 2.08743 2.08781 2.12162 2.05801 2.10356 2.10026 2.09217 2.09075 2.08524 2.07975 2.11819 2.08833 2.07955 2.11528 2.10479 2.09243 2.08592 2.12144 2.09027 2.07084 2.10870 2.06265 2.11179 2.13260 2.13320 2.01711 2.15851 2.14418 1.98049 2.15845 2.14219 1.98254 1.94354 1.89423 1.94339 1.89723 1.88725 1.89723 1.94379 1.89373 1.94391 1.89708 1.88709 1.89725 3.13647 -0.00566 -0.00368 3.13737 0.00122 -3.14137 3.14137 -0.00122 0.52862 -2.66460 -3.07896 0.08930 -0.02870 3.13109 3.11437 -0.00904 0.00021 -3.14131 3.14032 -0.00120 0.00034 -3.14108 -3.14102 0.00074 0.00091 -3.14094 -3.14092 0.00041 -3.12269 -0.00611 0.01914 3.13572 -3.14147 -0.00075 0.00064 3.14136 -3.14046 0.00085 0.00058 -3.14129 3.11585 0.01316 0.02630 -3.07640 -3.13399 0.01739 -0.04054 3.11083 3.14000 -0.01032 -0.02009 3.11277 3.13010 -0.00156 0.00594 -3.12571 -0.00111 3.14136 3.14032 -0.00040 -0.00137 3.14052 3.14049 -0.00081 0.00374 3.10686 -3.12894 -0.02583 0.02498 -3.12667 -3.12651 0.00503 2.08832 0.00060 -2.08703 -1.05229 -3.14001 1.05554 2.08525 -0.00212 -2.08978 -1.05641 3.13940 1.05174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.004403 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466276e-07 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 21 21 22 22 22 19 20 7 19 32 8 18 9 20 33 10 11 18 12 13 16 17 14 15 12 23 13 24 25 26 16 27 17 28 29 30 31 21 22 34 35 36 37 38 39 1.2638 1.2656 1.4209 1.402 1.0234 1.4178 1.3133 1.4236 1.3987 1.0232 1.4224 1.4239 1.468 1.4229 1.4257 1.4261 1.4226 1.4219 1.423 1.4044 1.0971 1.4039 1.0947 1.0979 1.0911 1.407 1.0913 1.4034 1.0981 1.0964 1.0943 1.1117 1.5294 1.5301 1.106 1.0992 1.106 1.106 1.0993 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 19 8 9 9 20 10 10 11 3 3 12 4 4 16 5 5 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 8 8 14 8 8 15 4 4 6 1 1 3 2 2 5 19 19 19 34 34 35 20 20 20 37 37 38 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 32 32 18 20 33 33 11 18 18 12 13 13 16 17 17 14 15 15 12 23 23 13 24 24 10 25 25 11 26 26 16 27 27 17 28 28 14 29 29 15 30 30 6 31 31 3 21 21 5 22 22 34 35 36 35 36 36 37 38 39 38 39 39 129.1151 115.1343 115.7506 121.7759 129.0029 115.0735 115.9236 118.3471 119.8159 121.837 117.3417 123.1505 119.5078 124.6226 117.2339 118.0799 123.2646 117.463 119.2643 120.7758 119.6008 119.6234 121.5586 117.9169 120.5245 120.3351 119.8734 119.7915 119.4755 119.1613 121.3632 119.6515 119.1499 121.1967 120.5979 119.8866 119.5131 121.5498 119.7562 118.6575 120.8164 118.1873 120.9939 122.1871 122.2219 115.5762 123.6711 122.8537 113.4752 123.6753 122.7341 113.5907 111.3571 108.5283 111.3561 108.7012 108.13 108.701 111.3766 108.4985 111.3804 108.6931 108.1211 108.7032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 32 32 7 7 32 32 18 18 8 8 20 20 33 33 9 9 33 33 11 11 18 18 10 10 18 18 10 10 11 11 3 3 13 13 3 3 12 12 4 4 17 17 4 4 16 16 5 5 15 15 5 5 14 14 6 6 23 23 6 6 24 24 9 9 27 27 9 9 28 28 1 1 1 3 3 3 2 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 7 7 7 7 19 19 19 19 8 8 18 18 9 9 9 9 20 20 20 20 10 10 10 10 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 12 13 12 13 1 21 1 21 16 17 6 31 14 15 14 15 2 22 2 22 12 23 12 23 13 24 13 24 4 31 4 31 10 25 10 25 11 26 11 26 14 29 14 29 15 30 15 30 16 27 16 27 17 28 17 28 7 25 7 25 7 26 7 26 8 29 8 29 8 30 8 30 34 35 36 34 35 36 37 38 39 37 38 179.7159 -0.3153 -0.1969 179.7719 0.0087 -179.9328 179.921 -0.0205 30.3761 -152.5876 -176.3633 5.0988 -1.6707 179.3769 178.4183 -0.5341 0.0367 -179.9882 179.9471 -0.0779 0.0159 -179.9694 -179.9745 0.0402 0.0533 -179.9622 -179.9564 0.028 -178.9515 -0.3228 1.0584 179.6871 -179.9957 -0.0422 0.0343 179.9878 -179.9347 0.0485 0.0334 -179.9834 178.5227 0.75 1.5094 -176.2633 -179.5668 1.0006 -2.3308 178.2366 179.9117 -0.5823 -1.1538 178.3522 179.3339 -0.0911 0.338 -179.087 -0.0592 179.9873 179.9261 -0.0274 -0.0779 179.9393 179.9381 -0.0447 0.217 178.0135 -179.2786 -1.4822 1.4395 -179.144 -179.1334 0.2831 119.6892 0.0756 -119.537 -60.3687 -179.9823 60.4051 119.4714 -0.1249 -119.736 -60.504 179.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.444365 0.000000 2.308879 12.741403 0.000000 6.983288 6.562241 6.486724 0.000000 12.549595 2.307496 12.127242 5.655304 0.000000 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1.023423 7.153875 12.737329 4.765120 2.074059 8.509980 11.320911 3.933121 4.518124 2.531739 3.382265 10.503686 10.857570 9.101765 9.513847 6.203117 2.063877 13.578491 2.502509 15.054561 4.618002 5.500465 2.292302 3.748995 11.070251 11.653167 8.585857 9.317296 6.586457 0.000000 13.141567 3.222680 12.699867 6.146704 1.023184 8.509335 11.290887 4.771448 2.075573 9.569487 9.018078 10.896426 10.413921 3.380756 2.535805 4.521047 3.936326 7.105050 13.499637 2.062688 14.989015 2.505162 9.455390 8.407851 11.730185 10.934342 3.747911 2.297659 5.488793 4.636071 7.053597 13.270671 0.000000 3.181818 15.429270 2.758302 9.189186 14.834753 6.937730 4.128025 10.578083 13.413703 6.311924 6.356732 4.953285 5.016358 12.639519 12.874101 11.234778 11.501873 8.394946 2.189592 15.714517 1.105963 17.179242 7.057750 7.148374 4.759709 4.861064 13.225433 13.614913 10.736908 11.203723 8.902302 2.555519 15.328050 0.000000 2.564377 16.041571 3.370482 9.513302 15.196197 7.448190 4.672524 10.929142 13.779299 7.082460 6.593806 5.797317 5.189934 13.167685 13.069513 11.774473 11.670159 8.899206 2.148443 16.192513 1.099194 17.603690 7.965031 7.204023 5.836952 4.703454 13.866257 13.695120 11.427309 11.210877 9.558774 3.571885 15.582493 1.791912 0.000000 3.181021 15.586175 2.758557 9.185361 14.855538 6.937034 4.127680 10.587528 13.435311 6.309700 6.357776 4.951010 5.017743 12.752108 12.803677 11.351893 11.416962 8.394121 2.189588 15.798458 1.105976 17.235394 7.054370 7.150446 4.755903 4.863939 13.404604 13.484504 10.945469 11.035857 8.899378 2.555736 15.292588 1.790970 1.791920 0.000000 15.366898 3.181886 14.865677 8.349156 2.760183 10.649796 13.453490 6.947942 4.132112 11.630381 11.227131 12.983801 12.622884 5.012432 4.962859 6.358626 6.318497 9.221977 15.700736 2.190409 17.178210 1.105992 11.415828 10.645035 13.763648 13.163666 4.849805 4.774000 7.119520 7.077874 9.048709 15.397974 2.561521 17.427835 17.791096 17.530561 0.000000 16.001844 2.563270 15.247353 8.862282 3.368841 10.990355 13.830998 7.453261 4.672013 11.797469 11.762743 13.188135 13.158307 5.187999 5.799924 6.594777 7.084853 9.530585 16.203056 2.148650 17.632844 1.099257 11.419545 11.325543 13.858912 13.815848 4.701131 5.843174 7.175294 7.978756 9.149982 15.675718 3.574012 17.823102 18.331295 17.924532 1.791895 0.000000 15.478157 3.183316 14.837963 8.352017 2.758680 10.580301 13.418284 6.945598 4.130727 11.474661 11.267728 12.854507 12.670198 5.024204 4.955830 6.366367 6.316440 9.124529 15.740458 2.190460 17.196092 1.105997 11.174198 10.763662 13.580832 13.278142 4.876618 4.761896 7.141892 7.076451 8.838828 15.316911 2.557989 17.493335 17.856681 17.438574 1.790909 1.792012 0.000000 1.4415987 0.0653940 0.0630683 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 10082 LenP2D= 31812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.034141024526 -971.166136650639 -0.131995626113 -971.278455785753 -0.112319135114 -970.747224250810 0.531231534943 -971.428823847278 -0.681599596468 -971.470365308013 -0.041541460735 -971.471951767877 -0.001586459864 -971.472099691603 -0.000147923726 -971.472135720614 -0.000036029011 -971.472140009686 -0.000004289072 -971.472287352695 -0.000147343009 -971.472293326756 -0.000005974061 -971.472290984417 0.000002342339 -971.472293818143 -0.000002833726 -971.472293893405 -0.000000075263 -971.472293894465 -0.000000001060 -971.472293894547 -0.000000000081 -971.472293894588 -0.000000000041 -971.472293895 18 9.675868892092e+02 -5.296789131529e+03 1.841535145476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 4.21890370e-01 -8.92905580e-01 -6.81126624e-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 8 8 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 -0.021287788 0.069040366 -0.011979517 0.014639705 -0.045145794 0.055519092 -0.004461089 0.005307000 -0.000984624 -0.015581314 0.004864756 -0.006137606 0.003827657 -0.003275784 0.004976060 -0.017616680 -0.004132554 0.001272321 0.020849773 -0.007682547 0.001873278 0.020807866 0.003838494 -0.000413431 -0.019359359 0.003177095 -0.005138802 -0.001014287 -0.006950680 0.001673743 -0.003128602 0.008819378 -0.001816642 0.002158423 0.000431595 -0.000137741 0.000113002 0.018343782 -0.002980382 -0.005483030 -0.009938453 0.013161236 -0.002305387 -0.000438479 -0.000818940 0.003811914 -0.002498587 0.000825591 0.002771513 0.004700121 -0.003506048 0.018742148 -0.000899404 0.003411424 0.011441719 -0.067851074 0.011423345 -0.005047374 0.043567643 -0.053927926 0.018342919 0.004906223 -0.000144229 -0.018414720 -0.001632741 0.002489568 -0.002960053 -0.003465919 0.000535249 -0.001447897 -0.002028134 0.000285782 0.005076795 -0.005220950 0.000925493 -0.000948888 -0.005418641 0.000908966 0.001355602 0.003327139 -0.004228585 -0.004144500 0.003053730 -0.004320890 0.002539080 -0.001311313 0.003276175 0.002553313 0.000536524 0.000167540 -0.005881976 -0.002928591 -0.000975598 0.002028533 0.000858411 -0.000079432 -0.002405193 -0.000294735 0.000255734 -0.000867866 -0.003661595 0.004390488 -0.003361317 -0.000233174 -0.000078468 -0.000597261 -0.004905237 -0.003070621 0.001041550 0.005659446 -0.000925474 0.003233311 -0.000185627 0.000133322 0.000979759 -0.000331694 -0.005839451 0.069040366 0.014573222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.486214287733 -971.486221500825 -0.000007213092 -971.486220461321 0.000001039504 -971.486221650940 -0.000001189619 -971.486221662579 -0.000000011639 -971.486221665735 -0.000000003156 -971.486221665994 -0.000000000259 -971.486221666026 -0.000000000032 -971.486221666012 0.000000000014 -971.486221666 9 9.667299807421e+02 -5.265128494439e+03 1.826060489355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -18.747838 -18.741912 -14.053734 -14.047830 -13.996086 -10.018196 -10.012378 -9.965668 -9.957159 -9.942021 -9.935300 -9.919192 -9.918224 -9.916722 -9.913291 -9.913196 -9.909219 -9.907157 -9.907092 -9.906551 -9.905211 -9.902441 -0.961289 -0.954941 -0.873992 -0.867722 -0.852270 -0.783061 -0.767324 -0.713635 -0.695850 -0.685135 -0.680817 -0.674252 -0.653119 -0.604167 -0.576748 -0.574649 -0.566372 -0.527947 -0.518740 -0.514408 -0.495099 -0.490948 -0.462024 -0.438084 -0.435209 -0.431032 -0.416555 -0.411645 -0.403985 -0.396519 -0.394639 -0.391444 -0.380981 -0.375667 -0.371763 -0.369465 -0.364027 -0.358792 -0.354377 -0.350011 -0.344447 -0.342549 -0.332104 -0.322687 -0.309687 -0.307390 -0.302240 -0.281207 -0.255507 -0.234525 -0.229889 -0.219060 -0.212645 -0.208296 -0.200738 -0.178500 -0.091639 -0.048866 -0.044269 -0.039860 -0.032788 -0.000185 0.022172 0.036932 0.042038 0.083165 0.088597 0.096759 0.100180 0.103190 0.108613 0.112390 0.123874 0.126963 0.128568 0.133744 0.148120 0.151722 0.157656 0.164299 0.164520 0.169630 0.170896 0.174764 0.178640 0.185937 0.194730 0.199535 0.205602 0.212835 0.219723 0.235960 0.242825 0.244511 0.247309 0.257981 0.261477 0.262775 0.267451 0.270581 0.279832 0.282960 0.291634 0.292797 0.302850 0.305687 0.310270 0.312470 0.318835 0.321163 0.329154 0.332773 0.342583 0.344175 0.347535 0.352075 0.359884 0.364778 0.368157 0.372137 0.378227 0.385902 0.391026 0.391586 0.397745 0.400101 0.406828 0.414599 0.424951 0.428514 0.430513 0.435413 0.438722 0.443781 0.452887 0.468056 0.478322 0.492415 0.500659 0.502803 0.508739 0.512146 0.514670 0.542852 0.552799 0.554896 0.571196 0.579359 0.597108 0.621047 0.625570 0.628374 0.635106 0.639200 0.651356 0.653100 0.675057 0.677319 0.689265 0.701208 0.720144 0.739742 0.757881 0.762254 0.765794 0.789165 0.814221 0.823904 0.830467 0.856784 0.860826 0.886059 0.889270 0.908762 0.924676 0.932032 0.947093 0.950971 0.957459 0.968931 0.971146 0.991971 0.995775 1.041003 1.042880 1.045369 1.047025 1.067531 1.071540 1.082229 1.101570 1.119082 1.136241 1.153383 1.181402 1.194876 1.222936 1.225755 1.241668 1.286713 1.314655 1.357440 1.375411 1.403112 1.412641 1.463891 1.467455 1.544020 1.664794 1.669639 22.276964 22.335017 22.400868 22.406488 22.522152 22.555451 22.571834 22.574626 22.594469 22.601749 22.605726 22.627165 22.675217 22.712277 22.729565 22.775585 22.779085 31.481299 31.485523 31.571566 41.533138 41.538904 29.117405 29.117506 22.044723 22.044753 22.045462 15.958886 15.958926 15.957095 15.956975 15.954299 15.955827 15.954403 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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 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 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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 1.13252 0.85919 0.97434 0.86257 1.31271 1.05122 1.01274 0.42758 0.24487 0.37222 1.13252 0.85920 0.97353 0.86283 1.31725 1.02953 1.03063 0.43467 0.31266 0.30536 1.15916 0.83111 0.82497 0.74669 0.97068 0.99752 1.14923 0.12684 0.16889 0.46216 1.15968 0.83036 0.87719 0.75730 0.96022 1.10268 0.87432 0.01476 0.22560 0.26992 1.15915 0.83111 0.82463 0.74609 0.96998 1.07789 1.07017 0.12331 0.32362 0.31126 1.17435 0.81394 0.75551 0.43097 0.90717 0.90981 0.79419 -0.13124 -0.30060 0.17742 1.17442 0.81409 0.76802 0.30852 0.80850 0.94671 0.80674 -0.10328 -0.17922 0.16915 1.17438 0.81408 0.76490 0.37295 0.84569 0.86253 0.87371 -0.04484 0.04735 0.04864 1.17439 0.81410 0.76521 0.31391 0.80542 0.87825 0.88604 -0.10818 0.00758 -0.02132 1.17439 0.81403 0.75277 0.55367 0.92273 0.92165 0.76384 0.08981 0.13527 0.23820 1.17440 0.81394 0.75342 0.59005 0.93098 0.92878 0.74408 0.08336 0.14989 0.21852 1.17433 0.81409 0.74436 0.56198 0.92609 0.90000 0.80607 0.15404 0.11875 0.25756 1.17435 0.81404 0.75031 0.56038 0.92604 0.92734 0.77264 0.03489 0.15012 0.23001 1.17435 0.81404 0.74979 0.56581 0.92490 0.84094 0.85913 0.05059 0.19044 0.18006 1.17434 0.81411 0.74623 0.54987 0.92549 0.84819 0.85578 0.14506 0.19346 0.18096 1.17437 0.81402 0.75064 0.55252 0.92388 0.82417 0.86756 0.04440 0.20216 0.17973 1.17440 0.81403 0.75413 0.55361 0.92116 0.83647 0.85135 0.04965 0.19538 0.20507 1.17444 0.81399 0.76885 0.54130 0.92055 0.90847 0.74573 0.04972 0.24946 0.22010 1.17458 0.81419 0.79422 0.24668 0.89749 0.83198 0.73772 0.06942 0.06607 0.15511 1.17457 0.81420 0.79342 0.24696 0.89443 0.78436 0.78983 0.07184 0.11265 0.10751 1.17419 0.81430 0.72474 0.72698 0.86942 0.94442 0.92583 0.15751 0.25756 0.20466 1.17419 0.81430 0.72474 0.72630 0.87223 0.93313 0.93338 0.16230 0.22908 0.23048 0.51505 0.25592 0.51034 0.21401 0.51545 0.26608 0.50518 0.18619 0.50516 0.18823 0.51544 0.26645 0.51495 0.24764 0.51278 0.23314 0.51458 0.27296 0.49792 0.19213 0.49808 0.19334 0.50490 0.25741 0.50471 0.22445 0.50490 0.25751 0.50509 0.25792 0.50491 0.22594 0.50516 0.25846 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 O O 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 -0.249968 -0.258180 -0.437254 -0.072027 -0.437214 0.468488 0.486353 0.240604 0.484581 -0.366357 -0.387426 -0.457265 -0.340122 -0.350055 -0.433489 -0.333440 -0.355263 -0.392613 0.212546 0.210223 -0.799601 -0.800141 0.229032 0.275646 0.218470 0.308625 0.306610 0.218112 0.237417 0.254075 0.212466 0.309956 0.308576 0.237691 0.270845 0.237587 0.236987 0.269150 0.236376 0.00000 3.63301095e-01 -8.53743804e-01 -4.85179607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9234 -2.1700 -1.2332 2.6613 -78.7791 -128.2787 -131.5099 -42.6097 26.6241 -3.5013 34.0768 -15.4228 -18.6540 -42.6097 26.6241 -3.5013 58.9641 10.3394 19.8071 1.9974 -26.8361 -70.3116 -1.5980 18.7591 7.5238 -0.5461 -15154.2236 -788.3945 -413.1174 -1912.3421 1166.3124 -235.2160 139.0031 18.0371 150.7989 -3646.4993 -3473.5269 -195.7815 110.4241 69.3514 -74.6635 0 -971.4862217 4.304E-9 2.25E-5 25.3352484,-11.4664538,-13.8687946,-31.6792826,19.7943909,-2.6031126 C01 [X(C17H17N3O2)] 0.3633011 -0.8537438 -0.4851796 @ 0.000000670 0.000050733 0.000028027 0.000032502 -0.000014500 -0.000007072 -0.000039964 0.000004482 0.000026368 -0.000018983 0.000000576 -0.000034008 0.000063512 -0.000016502 -0.000009271 0.000001191 -0.000012622 -0.000029055 0.000019050 -0.000006368 0.000001614 -0.000016059 -0.000017651 0.000026788 -0.000035741 -0.000000124 0.000013810 0.000011924 -0.000001616 -0.000013117 0.000000753 -0.000015756 0.000004787 -0.000015504 0.000014511 0.000001378 -0.000008740 -0.000000370 0.000006252 -0.000030063 0.000007733 -0.000021776 0.000041416 0.000014993 0.000011683 0.000031450 0.000003549 -0.000029087 -0.000045786 0.000003179 -0.000013733 0.000024945 0.000024944 0.000080605 0.000020468 -0.000083523 -0.000089435 -0.000007810 0.000042436 0.000018125 0.000034782 0.000026176 0.000033353 -0.000041827 -0.000014295 -0.000003973 0.000004137 0.000007771 -0.000003507 0.000001829 -0.000002009 0.000002566 0.000001172 0.000003930 -0.000005983 -0.000006306 -0.000005033 0.000003499 -0.000002236 -0.000005318 0.000005596 -0.000000084 -0.000003425 0.000003652 -0.000014037 -0.000000898 0.000002332 0.000004393 0.000001283 0.000007797 -0.000004009 -0.000005277 -0.000018693 0.000012694 0.000006057 0.000005554 -0.000015451 -0.000005337 -0.000001106 -0.000010091 -0.000002325 0.000000114 -0.000005305 -0.000009327 0.000007360 -0.000022363 0.000007369 -0.000005761 0.000017734 -0.000003136 0.000007532 0.000005280 0.000006119 -0.000012513 0.000010457 -0.000000428 -0.000000703 278.20079999999984 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256130 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8081.inp" -scrdir="/scratch/" chk=000256130-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 000256130 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 16 16 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 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 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 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 (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| 0.000107 0.000031 0.048373 0.014786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.081317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.8518077411 254 596 254 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 39 39 39 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.797867 0.000000 2.350991 12.889935 0.000000 7.173665 6.719232 6.556166 0.000000 12.805357 2.349735 12.217572 5.692930 0.000000 5.369449 8.667030 4.270352 2.435957 7.977262 0.000000 2.999473 11.485436 1.420918 5.148939 10.799570 2.850835 0.000000 8.578857 5.372803 7.949408 1.417761 4.278741 3.749859 6.535239 0.000000 11.401899 2.996887 10.794487 4.272472 1.423573 6.558649 9.376864 2.856652 0.000000 5.393705 9.382127 3.725229 3.710226 8.958195 1.422367 2.452651 4.886436 7.567158 0.000000 4.281167 9.547630 3.766928 2.920458 8.604486 1.423898 2.444085 4.336053 7.186521 2.444155 0.000000 4.398551 10.770862 2.429189 4.891015 10.313848 2.457562 1.422918 6.165126 8.910940 1.404378 2.817428 0.000000 2.926174 10.918214 2.503459 4.323669 10.007985 2.468006 1.425722 5.739462 8.590172 2.834581 1.403944 2.460854 0.000000 10.893843 2.924689 10.061836 3.795150 2.503773 5.815216 8.647321 2.472419 1.421893 6.667443 6.635281 8.040190 8.016039 0.000000 10.622772 4.396738 10.241783 3.723743 2.433109 6.130755 8.846096 2.457400 1.423019 7.295497 6.531487 8.560618 7.917531 2.454583 0.000000 9.529806 4.281494 8.656275 2.518164 3.771699 4.417069 7.242978 1.426060 2.445559 5.290019 5.271343 6.650447 6.638843 1.406962 2.813749 0.000000 9.225070 5.393253 8.871042 2.424856 3.729854 4.833856 7.486028 1.422629 2.455074 6.069837 5.148995 7.277717 6.527212 2.832614 1.403359 2.442826 0.000000 6.743689 7.224000 5.737813 1.313289 6.538034 1.468045 4.318777 2.386577 5.126618 2.500950 2.527445 3.793948 3.817539 4.367088 4.804183 2.981091 3.601861 0.000000 1.263758 13.905925 1.401958 7.396532 13.086543 5.299755 2.549119 8.811656 11.666205 4.990241 4.486118 3.779647 3.086851 11.033134 10.998495 9.637443 9.603884 6.751657 0.000000 13.858422 1.265582 13.125719 6.714170 1.398731 8.867153 11.707561 5.304614 2.547423 9.723714 9.617497 11.106491 11.014770 3.085657 3.779290 4.488079 4.990892 7.409105 14.065535 0.000000 2.456283 15.296541 2.452125 8.864833 14.553895 6.676642 3.838084 10.275873 13.131155 6.171609 5.974255 4.837496 4.587198 12.449998 12.495341 11.046865 11.103582 8.142821 1.529425 15.502563 0.000000 15.230492 2.457016 14.578628 8.101621 2.451623 10.320344 13.159001 6.684077 3.839661 11.211174 11.014792 12.591309 12.417073 4.587178 4.842092 5.977800 6.175990 8.864058 15.485829 1.530049 16.939347 0.000000 6.429748 8.961765 4.596042 4.023715 8.769311 2.183669 3.444458 4.970642 7.430721 1.097112 3.441333 2.167744 3.931691 6.413833 7.342407 5.108535 6.241463 2.713137 5.928930 9.410027 6.998444 10.910102 0.000000 4.736039 9.236416 4.671056 2.587417 8.084948 2.164576 3.442964 3.926808 6.694445 3.427215 1.094689 3.911889 2.174991 6.322437 5.897313 5.041671 4.506990 2.725231 5.183921 9.183347 6.708096 10.518592 4.334218 0.000000 4.903978 11.400990 2.640677 5.849405 11.102495 3.449650 2.187789 7.055987 9.721723 2.170230 3.915355 1.097927 3.456608 8.773193 9.460946 7.411272 8.219906 4.670017 4.039100 11.818008 4.787233 13.316466 2.492177 5.009793 0.000000 2.208209 11.652784 2.744632 5.000322 10.602503 3.461684 2.176961 6.394153 9.203117 3.925573 2.180841 3.444895 1.091094 8.739776 8.418331 7.397863 7.022610 4.705996 2.792075 11.671984 4.314251 13.031020 5.022664 2.527841 4.352058 0.000000 11.665230 2.207300 10.699030 4.694548 2.744597 6.502814 9.300653 3.465076 2.173572 7.203912 7.428730 8.583999 8.777308 1.091309 3.439846 2.182002 3.923652 5.082543 11.730998 2.791840 13.107070 4.314006 6.820010 7.204760 9.229427 9.551384 0.000000 11.208928 4.904547 10.991582 4.590770 2.645042 6.993119 9.620713 3.447597 2.188125 8.206277 7.260193 9.427618 8.613053 3.451091 1.098052 3.911784 2.166416 5.735451 11.667801 4.040544 13.177379 4.794720 8.309494 6.532442 10.356951 9.021473 4.348195 0.000000 9.308372 4.705173 8.230648 2.784083 4.657273 4.109040 6.846365 2.188097 3.431984 4.756600 5.135463 6.115956 6.420651 2.158990 3.909505 1.096409 3.440156 2.784051 9.295116 5.160127 10.641932 6.685617 4.445610 5.109542 6.781992 7.267409 2.498328 5.007444 0.000000 8.722353 6.433630 8.599635 2.605267 4.610886 4.842459 7.267836 2.166094 3.452588 6.164078 4.882746 7.245448 6.187491 3.926654 2.179081 3.428603 1.094268 3.845842 9.207355 5.938082 10.720145 7.015406 6.498102 4.102945 8.243652 6.548807 5.017627 2.507838 4.337475 0.000000 7.556468 6.757901 6.275672 2.125437 6.379041 2.190917 4.893794 2.667494 5.029089 2.665261 3.489969 4.067375 4.658260 4.072469 4.981317 2.757180 3.988089 1.111687 7.417496 7.088555 8.723209 8.575928 2.404167 3.819167 4.747404 5.628896 4.613960 5.984989 2.306978 4.453194 0.000000 3.222312 13.266486 1.023423 7.153875 12.737329 4.765120 2.074059 8.509980 11.320910 3.933121 4.518124 2.531738 3.382265 10.503685 10.857570 9.101764 9.513846 6.203116 2.063877 13.578491 2.502510 15.054560 4.618001 5.500465 2.292301 3.748995 11.070250 11.653167 8.585857 9.317295 6.586457 0.000000 13.141567 3.222680 12.699868 6.146704 1.023184 8.509335 11.290887 4.771448 2.075573 9.569487 9.018078 10.896426 10.413921 3.380757 2.535805 4.521048 3.936326 7.105051 13.499638 2.062688 14.989015 2.505161 9.455390 8.407851 11.730185 10.934343 3.747911 2.297659 5.488793 4.636071 7.053598 13.270670 0.000000 3.181818 15.429270 2.758303 9.189187 14.834754 6.937730 4.128025 10.578083 13.413703 6.311924 6.356733 4.953285 5.016358 12.639519 12.874102 11.234778 11.501873 8.394946 2.189592 15.714517 1.105964 17.179242 7.057749 7.148375 4.759709 4.861064 13.225433 13.614913 10.736908 11.203724 8.902303 2.555519 15.328050 0.000000 2.564376 16.041571 3.370481 9.513302 15.196196 7.448190 4.672523 10.929141 13.779299 7.082460 6.593806 5.797317 5.189933 13.167684 13.069513 11.774472 11.670158 8.899205 2.148443 16.192513 1.099193 17.603689 7.965030 7.204023 5.836952 4.703453 13.866256 13.695120 11.427309 11.210877 9.558774 3.571885 15.582492 1.791912 0.000000 3.181022 15.586176 2.758556 9.185361 14.855538 6.937034 4.127681 10.587528 13.435311 6.309700 6.357776 4.951010 5.017743 12.752108 12.803677 11.351893 11.416961 8.394121 2.189588 15.798459 1.105976 17.235394 7.054369 7.150447 4.755904 4.863940 13.404604 13.484504 10.945469 11.035858 8.899378 2.555736 15.292589 1.790970 1.791920 0.000000 15.366898 3.181885 14.865677 8.349156 2.760183 10.649795 13.453490 6.947942 4.132113 11.630380 11.227130 12.983800 12.622884 5.012431 4.962859 6.358626 6.318497 9.221978 15.700737 2.190408 17.178209 1.105991 11.415828 10.645034 13.763648 13.163666 4.849804 4.774000 7.119520 7.077874 9.048709 15.397973 2.561521 17.427835 17.791095 17.530561 0.000000 16.001844 2.563269 15.247353 8.862282 3.368841 10.990355 13.830997 7.453261 4.672013 11.797468 11.762743 13.188135 13.158308 5.187999 5.799924 6.594778 7.084854 9.530585 16.203056 2.148649 17.632844 1.099257 11.419545 11.325542 13.858912 13.815848 4.701131 5.843174 7.175294 7.978756 9.149982 15.675718 3.574011 17.823102 18.331294 17.924532 1.791894 0.000000 15.478157 3.183316 14.837963 8.352017 2.758681 10.580301 13.418284 6.945598 4.130727 11.474660 11.267728 12.854507 12.670198 5.024204 4.955830 6.366368 6.316441 9.124529 15.740459 2.190460 17.196092 1.105997 11.174198 10.763662 13.580832 13.278142 4.876619 4.761896 7.141892 7.076451 8.838829 15.316911 2.557988 17.493336 17.856680 17.438575 1.790909 1.792012 0.000000 C17H17N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,10,11,12,13,16,17,14,15,18,19,20,6,8,7,9,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s6;s7s10;s7s11;s9;s9;s8s14;s8s15;s4s6;s1s3;s2s5;s19;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4415989 0.0653940 0.0630683 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= 13861 NPrTT= 71389 LenC2= 10082 LenP2D= 31812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.048680412265 -971.164957076723 -0.116276664458 -971.262651216901 -0.097694140178 -970.769817376273 0.492833840628 -971.453327341741 -0.683509965468 -971.483762221071 -0.030434879331 -971.485993429005 -0.002231207934 -971.486088350539 -0.000094921534 -971.486131376466 -0.000043025927 -971.486137755264 -0.000006378798 -971.486215408196 -0.000077652932 -971.486220777804 -0.000005369608 -971.486218188198 0.000002589606 -971.486221482581 -0.000003294383 -971.486221602295 -0.000000119714 -971.486221604478 -0.000000002183 -971.486221604557 -0.000000000079 -971.486221604575 -0.000000000018 -971.486221605 18 9.667299633796e+02 -5.265128311405e+03 1.826060318680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 610000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D+03 3.61D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.81D+02 3.49D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.17D+00 7.22D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.10D-04 2.23D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.51D-08 2.16D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 6.18D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.75D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 577 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.732 10.260 199.372 -0.185 -0.874 101.639 913.380 24.783 463.475 3.676 -2.589 165.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.300S 2018-02-24T23:58:44.000+01:00 -18.74784 -18.74192 -14.05373 -14.04783 -13.99609 -10.01820 -10.01238 -9.96566 -9.95716 -9.94202 -9.93530 -9.91919 -9.91822 -9.91672 -9.91329 -9.91320 -9.90922 -9.90716 -9.90710 -9.90656 -9.90521 -9.90245 -0.96129 -0.95494 -0.87399 -0.86772 -0.85227 -0.78306 -0.76732 -0.71364 -0.69585 -0.68513 -0.68082 -0.67425 -0.65312 -0.60417 -0.57675 -0.57465 -0.56637 -0.52795 -0.51874 -0.51441 -0.49510 -0.49094 -0.46202 -0.43808 -0.43521 -0.43103 -0.41656 -0.41165 -0.40399 -0.39652 -0.39464 -0.39144 -0.38098 -0.37567 -0.37176 -0.36947 -0.36403 -0.35879 -0.35438 -0.35001 -0.34445 -0.34255 -0.33210 -0.32269 -0.30969 -0.30739 -0.30224 -0.28121 -0.25551 -0.23453 -0.22990 -0.21906 -0.21265 -0.20830 -0.20074 -0.17850 -0.09164 -0.04887 -0.04427 -0.03986 -0.03279 -0.00019 0.02217 0.03693 0.04204 0.08317 0.08860 0.09676 0.10018 0.10319 0.10862 0.11239 0.12388 0.12697 0.12857 0.13374 0.14812 0.15172 0.15765 0.16431 0.16451 0.16962 0.17090 0.17478 0.17864 0.18593 0.19473 0.19953 0.20560 0.21281 0.21968 0.23596 0.24283 0.24450 0.24733 0.25797 0.26147 0.26277 0.26743 0.27056 0.27983 0.28296 0.29161 0.29280 0.30287 0.30568 0.31029 0.31248 0.31881 0.32117 0.32915 0.33278 0.34259 0.34414 0.34756 0.35209 0.35988 0.36479 0.36817 0.37215 0.37823 0.38591 0.39104 0.39161 0.39776 0.40013 0.40684 0.41461 0.42496 0.42854 0.43052 0.43541 0.43869 0.44376 0.45289 0.46806 0.47833 0.49243 0.50066 0.50281 0.50874 0.51215 0.51467 0.54286 0.55283 0.55490 0.57121 0.57934 0.59710 0.62105 0.62557 0.62837 0.63508 0.63918 0.65136 0.65310 0.67507 0.67732 0.68927 0.70122 0.72011 0.73977 0.75788 0.76225 0.76580 0.78912 0.81421 0.82390 0.83047 0.85678 0.86080 0.88605 0.88926 0.90878 0.92467 0.93202 0.94709 0.95098 0.95745 0.96892 0.97113 0.99195 0.99576 1.04100 1.04285 1.04532 1.04699 1.06752 1.07154 1.08223 1.10154 1.11905 1.13626 1.15340 1.18136 1.19484 1.22294 1.22578 1.24164 1.28670 1.31466 1.35742 1.37541 1.40315 1.41267 1.46390 1.46744 1.54407 1.66478 1.66967 22.27696 22.33502 22.40086 22.40649 22.52215 22.55545 22.57184 22.57462 22.59447 22.60175 22.60573 22.62716 22.67522 22.71227 22.72957 22.77558 22.77908 31.48130 31.48553 31.57156 41.53314 41.53890 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 O O 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 -0.249954 -0.258208 -0.437321 -0.071967 -0.437249 0.468514 0.486384 0.240641 0.484512 -0.366327 -0.387476 -0.457366 -0.339978 -0.349882 -0.433617 -0.333412 -0.355278 -0.392667 0.212519 0.210299 -0.799586 -0.800111 0.229015 0.275649 0.218471 0.308607 0.306566 0.218118 0.237426 0.254050 0.212473 0.309964 0.308588 0.237690 0.270845 0.237584 0.236975 0.269144 0.236364 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 O N N N C C C C C C C C C C C C C C C C C -0.249954 -0.258208 -0.127358 -0.071967 -0.128662 0.468514 0.486384 0.240641 0.484512 -0.137312 -0.111827 -0.238895 -0.031371 -0.043316 -0.215499 -0.095986 -0.101228 -0.180193 0.212519 0.210299 -0.053468 -0.057628 0.00000 3.52690576e-01 5.13078609e-01 8.41666554e-01 5.69732007e+02 1.02603630e+01 1.99372306e+02 -1.84780154e-01 -8.73783059e-01 1.01638633e+02 -87.5240 -80.8505 -4.0460 -1.8699 -0.0010 0.0007 0.0011 7.1845 17.7043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -87.5207 -80.8461 17.6905 27.7151 35.4008 56.7139 68.5154 74.5466 84.4687 106.0433 128.4241 164.0590 175.6558 206.5522 222.0348 254.5611 311.1488 323.4782 343.0826 353.9914 388.7021 409.3510 413.7368 418.9988 480.4822 493.4423 522.6404 546.4368 551.3868 581.3849 582.6806 616.5291 628.8306 640.3159 642.5719 648.5024 663.4779 730.3527 745.1745 787.5973 816.4018 823.1156 826.0157 837.3932 843.5810 868.9840 883.1905 929.0469 929.3796 943.6308 952.2002 978.0122 983.6608 984.0953 985.3038 1001.1447 1004.8374 1016.1022 1029.6556 1030.6231 1118.6008 1120.8770 1163.5888 1182.2726 1197.6981 1216.3509 1219.0042 1248.5946 1263.2738 1271.2121 1299.3536 1306.8408 1346.9343 1359.8048 1375.5676 1376.5430 1386.5521 1419.9287 1423.0255 1448.0334 1448.4870 1467.8250 1467.8311 1489.5591 1495.0268 1501.9744 1512.3014 1567.7771 1579.1728 1591.9256 1622.6743 1626.8183 1632.2320 1638.3167 2940.6990 2986.5841 2987.1860 3071.3696 3071.9707 3107.9506 3111.1856 3134.1518 3134.8387 3135.8561 3137.0330 3158.0130 3165.1803 3192.8826 3196.9046 3517.1578 3519.8644 1.0475 1.0466 6.2629 4.6753 4.6169 4.3173 5.4086 4.8232 4.7625 5.6894 4.4799 5.0722 4.5690 5.6022 3.2119 6.4990 4.1769 6.4650 4.0696 3.7969 4.6559 3.9831 3.1291 3.3997 4.7549 4.6087 2.5936 2.8203 3.7515 2.9673 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