Gaussian 09 GINC-KIMIK2068 CBGUSER 000058560 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13248.inp" -scrdir="/scratch/" chk=000058560.chk nprocshared=4 mem=3GB #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 000058560 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 5 6 4 8 9 13 15 5 21 22 23 24 7 10 11 13 25 26 27 28 29 30 12 31 14 32 14 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.4215 1.3704 1.4624 1.4624 1.4624 1.3038 1.4053 1.5204 1.0972 1.0974 1.0966 1.097 1.391 1.3914 1.3949 1.4563 1.0958 1.0961 1.0959 1.097 1.0962 1.0935 1.3949 1.0864 1.3948 1.0868 1.3948 1.086 1.104 1.0861 1.3916 1.3914 1.3947 1.0867 1.395 1.0867 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 13 2 2 2 5 5 21 1 1 1 4 4 23 1 1 7 6 6 11 2 2 2 25 25 26 2 2 2 28 28 29 6 6 12 7 7 14 10 10 14 3 3 7 11 11 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 6 8 9 9 15 5 21 22 21 22 22 4 23 24 23 24 24 7 10 10 11 13 13 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 14 32 32 14 33 33 7 34 34 12 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 116.8038 110.4487 110.4613 110.4587 116.5491 110.6746 111.7102 108.6803 109.6977 108.2658 107.698 108.745 112.471 107.8288 112.5912 108.3276 106.6768 120.6184 118.853 120.5286 119.7336 121.1488 119.1176 110.6049 112.2171 110.5674 108.3732 106.5016 108.3727 110.1599 112.4148 112.4424 107.5658 104.7953 109.0788 119.7344 121.0712 119.192 120.0031 121.7801 118.2168 119.9981 120.0097 119.992 122.7322 119.6826 117.5799 120.0023 120.0267 119.9711 119.7433 119.7715 120.4852 119.7624 120.7218 119.5159 119.7499 120.7262 119.5239 119.9992 120.0057 119.995 120.0019 119.9997 119.9984 120.0014 120.001 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 15 15 13 13 2 2 2 21 21 21 22 22 22 1 1 10 10 1 1 7 7 6 6 13 13 6 6 11 11 6 6 31 31 7 7 32 32 10 10 33 33 3 3 17 17 3 3 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 13 13 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 23 24 7 10 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 7 34 16 17 1 23 24 1 23 24 1 23 24 11 13 11 13 12 31 12 31 14 32 14 32 3 34 3 34 14 33 14 33 12 35 12 35 11 35 11 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -150.9169 -25.5108 91.8277 120.0662 -59.9908 -178.2253 59.2262 -59.4605 59.2759 -63.2725 178.0407 59.1765 -61.9758 176.8989 -178.3232 60.5244 -60.6008 172.9192 52.9718 -70.5959 50.4263 -69.5211 166.9112 179.9474 -0.9057 89.992 -89.9756 59.2536 -66.0823 176.1908 -177.0325 57.6317 -60.0953 -59.7621 174.902 57.1751 179.9329 -0.0032 -0.0091 -179.9452 -179.9294 -0.5019 0.0137 179.4412 0.0009 -179.981 179.9383 -0.0435 179.8727 0.7088 -0.0638 -179.2277 -0.01 179.8646 -179.4483 0.4264 0.0028 -179.9645 179.9852 0.018 0.0018 179.9691 -179.8728 0.0944 -179.9651 0.0553 0.0022 -179.9773 179.9627 0.0242 -0.0046 -179.9431 0.0001 179.9989 179.9799 -0.0213 0.0047 -179.9659 179.9439 -0.0267 0.0 179.9828 -179.9988 -0.0161 -0.0024 -179.9852 179.9682 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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= 12880 NPrTT= 65460 LenC2= 11498 LenP2D= 36437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00458 0.00493 0.00759 0.00830 0.00941 0.01208 0.01701 0.01818 0.02050 0.02119 0.02154 0.02156 0.02157 0.02158 0.02159 0.02160 0.02161 0.02167 0.02172 0.02180 0.02182 0.02197 0.02216 0.02234 0.02279 0.02455 0.03051 0.04296 0.04547 0.05589 0.05809 0.05873 0.07031 0.07076 0.07486 0.07545 0.09524 0.11295 0.13226 0.13948 0.15223 0.15872 0.15955 0.15971 0.15996 0.15998 0.16000 0.16000 0.16002 0.16011 0.16025 0.16060 0.16082 0.16132 0.16221 0.16399 0.18311 0.19182 0.21899 0.21972 0.21999 0.22194 0.22383 0.22997 0.23502 0.23658 0.24079 0.24544 0.25238 0.26014 0.27087 0.30852 0.32415 0.33458 0.33848 0.33974 0.34037 0.34065 0.34115 0.34131 0.34151 0.34293 0.34417 0.34809 0.35173 0.35200 0.35205 0.35260 0.35270 0.35271 0.35277 0.35282 0.35981 0.36435 0.37017 0.37212 0.37853 0.40363 0.42319 0.42574 0.42751 0.43608 0.45785 0.46156 0.46504 0.46605 0.46734 0.47052 0.47229 0.47716 0.50703 0.53677 0.69138 RFO step: Lambda=-3.34160874D-08. 1 2 3 0.00117532 0.00000178 0.00000000 0.00000036 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.78332 2.64524 2.78974 2.78716 2.78541 2.48356 2.68411 2.89455 2.12085 2.08848 2.09403 2.09828 2.70662 2.67835 2.68444 2.77870 2.08642 2.11734 2.08784 2.08678 2.11900 2.08734 2.66814 2.06647 2.66011 2.06893 2.67532 2.07102 2.08927 2.06887 2.69608 2.68864 2.66593 2.07204 2.66350 2.06890 2.67431 2.07170 2.67644 2.07102 2.07034 2.06635 1.97965 1.97891 1.96327 2.11228 1.97891 1.95630 1.89762 1.88396 1.87711 1.86503 1.87370 1.91395 1.90747 1.94595 1.92283 1.89962 2.02433 2.15811 2.10072 2.06855 2.10005 2.11456 1.91506 1.98614 1.90987 1.88879 1.88113 1.87979 1.91287 1.97611 1.92973 1.88574 1.87397 1.88209 2.08983 2.10875 2.08460 2.11719 2.04202 2.12396 2.10547 2.08128 2.09643 2.11750 2.14117 2.02410 2.08460 2.10028 2.09831 2.15624 2.05071 2.07491 2.09882 2.08833 2.09539 2.10327 2.06230 2.11758 2.10297 2.08785 2.09232 2.10059 2.08873 2.09381 2.08525 2.09847 2.09933 -3.06554 -0.94869 1.13233 3.06698 -0.08283 -2.65311 1.49159 -0.56626 1.36286 -0.77562 -2.83347 0.97485 -1.14412 3.03545 -3.03327 1.13094 -0.97267 -3.03252 1.14401 -0.97008 0.97523 -1.13142 3.03767 -3.07771 0.09613 0.62423 -2.57329 1.31682 -0.77981 -2.89090 -2.78830 1.39826 -0.71284 -0.78172 -2.87834 1.29375 3.12684 -0.02166 -0.00683 3.12786 -3.12983 0.00611 0.00320 3.13915 0.00584 -3.14131 -3.12879 0.00725 3.13724 -0.03455 -0.01144 3.09995 0.00159 3.14099 -3.13444 0.00497 -0.00119 3.13834 -3.13696 0.00256 -0.00261 3.14105 3.14119 0.00166 3.10741 0.00451 0.02248 -3.08043 -3.12577 0.02390 -0.03741 3.11226 0.00403 -3.12646 3.10678 -0.02371 0.02590 -3.12756 -3.12403 0.00569 -0.01598 -3.13984 3.11448 -0.00938 0.00106 3.12491 -3.12863 -0.00478 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00020 0.00011 0.00014 0.00013 -0.00015 -0.00019 -0.00017 -0.00006 -0.00010 -0.00008 -0.00006 -0.00009 0.00082 0.00074 0.00000 0.00008 0.00001 0.00002 0.00010 0.00003 -0.00004 0.00004 -0.00002 0.00014 0.00017 -0.00018 -0.00014 -0.00017 -0.00008 0.00017 0.00026 -0.00001 0.00007 -0.00004 0.00004 0.00012 0.00015 0.00015 0.00018 0.00002 0.00001 -0.00007 -0.00008 0.00020 0.00008 0.00011 0.00000 -0.00020 -0.00009 -0.00019 -0.00008 -0.00007 -0.00012 0.00001 -0.00004 0.00010 0.00009 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00003 0.00003 -0.00002 0.00004 0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00008 -0.00004 0.00009 0.00006 0.00011 0.00008 -0.00009 -0.00005 -0.00006 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00014 -0.00010 -0.00009 0.00011 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00013 0.00010 0.00003 -0.00002 0.00007 -0.00006 -0.00006 -0.00002 -0.00002 0.00002 0.00007 0.00003 -0.00003 -0.00004 -0.00003 0.00006 0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00000 -0.00006 0.00005 0.00003 0.00003 -0.00006 0.00006 -0.00007 0.00002 -0.00001 0.00004 -0.00004 -0.00015 0.00011 0.00004 -0.00001 -0.00004 0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00156 -0.00157 -0.00162 0.00154 0.00186 -0.00052 -0.00051 -0.00053 -0.00016 -0.00015 -0.00018 0.00050 0.00054 0.00054 0.00015 0.00019 0.00018 -0.00061 -0.00064 -0.00064 -0.00024 -0.00026 -0.00027 0.00010 -0.00009 0.00097 0.00091 -0.00012 -0.00010 -0.00009 -0.00016 -0.00015 -0.00013 -0.00010 -0.00008 -0.00007 0.00015 0.00019 -0.00017 -0.00013 -0.00016 -0.00002 0.00018 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00085 0.00103 0.00089 0.00107 -0.00003 0.00005 -0.00017 -0.00009 0.00015 0.00016 0.00015 0.00015 -0.00014 -0.00014 -0.00022 -0.00022 -0.00016 -0.00024 -0.00010 -0.00018 0.00014 0.00015 0.00007 0.00008 0.00005 0.00001 0.00013 0.00009 0.00001 0.00003 0.00000 0.00002 0.00004 0.00002 0.00007 0.00006 -0.00006 -0.00005 -0.00009 -0.00007 2.78327 2.64532 2.78980 2.78727 2.78549 2.48347 2.68406 2.89449 2.12088 2.08845 2.09402 2.09828 2.70661 2.67833 2.68443 2.77871 2.08641 2.11732 2.08782 2.08676 2.11898 2.08732 2.66813 2.06644 2.66008 2.06893 2.67530 2.07102 2.08925 2.06887 2.69603 2.68863 2.66593 2.07203 2.66348 2.06890 2.67429 2.07170 2.67643 2.07101 2.07033 2.06637 1.97951 1.97882 1.96318 2.11240 1.97888 1.95626 1.89761 1.88399 1.87711 1.86507 1.87368 1.91395 1.90748 1.94595 1.92289 1.89957 2.02420 2.15821 2.10075 2.06853 2.10013 2.11451 1.91499 1.98612 1.90985 1.88881 1.88120 1.87982 1.91283 1.97607 1.92970 1.88580 1.87398 1.88213 2.08979 2.10880 2.08459 2.11720 2.04196 2.12401 2.10550 2.08131 2.09637 2.11756 2.14110 2.02411 2.08459 2.10032 2.09827 2.15610 2.05081 2.07495 2.09880 2.08829 2.09544 2.10323 2.06233 2.11759 2.10297 2.08784 2.09232 2.10061 2.08870 2.09382 2.08524 2.09846 2.09935 -3.06710 -0.95025 1.13071 3.06852 -0.08096 -2.65363 1.49108 -0.56679 1.36270 -0.77577 -2.83365 0.97535 -1.14358 3.03599 -3.03312 1.13113 -0.97248 -3.03313 1.14338 -0.97072 0.97499 -1.13169 3.03740 -3.07761 0.09605 0.62520 -2.57238 1.31670 -0.77991 -2.89099 -2.78846 1.39811 -0.71297 -0.78181 -2.87842 1.29368 3.12699 -0.02147 -0.00699 3.12773 -3.12999 0.00610 0.00339 3.13947 0.00584 -3.14130 -3.12883 0.00721 3.13809 -0.03352 -0.01055 3.10102 0.00156 3.14105 -3.13460 0.00488 -0.00103 3.13849 -3.13681 0.00271 -0.00275 3.14091 3.14097 0.00144 3.10726 0.00427 0.02238 -3.08061 -3.12564 0.02405 -0.03734 3.11235 0.00408 -3.12645 3.10691 -0.02362 0.02591 -3.12753 -3.12404 0.00571 -0.01595 -3.13982 3.11455 -0.00932 0.00100 3.12487 -3.12872 -0.00485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.004799 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.660567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 5 6 4 8 9 13 15 5 21 22 23 24 7 10 11 13 25 26 27 28 29 30 12 31 14 32 14 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.4729 1.3998 1.4763 1.4749 1.474 1.3142 1.4204 1.5317 1.1223 1.1052 1.1081 1.1104 1.4323 1.4173 1.4205 1.4704 1.1041 1.1204 1.1048 1.1043 1.1213 1.1046 1.4119 1.0935 1.4077 1.0948 1.4157 1.0959 1.1056 1.0948 1.4267 1.4228 1.4108 1.0965 1.4095 1.0948 1.4152 1.0963 1.4163 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 8 13 2 2 2 5 5 21 1 1 1 4 4 23 1 1 7 6 6 11 2 2 2 25 25 26 2 2 2 28 28 29 6 6 12 7 7 14 10 10 14 3 3 7 11 11 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 6 8 9 9 15 5 21 22 21 22 22 4 23 24 23 24 24 7 10 10 11 13 13 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 14 32 32 14 33 33 7 34 34 12 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 118.3929 113.4255 113.3835 112.487 121.025 113.3831 112.0875 108.7254 107.943 107.5502 106.8583 107.3549 109.6614 109.29 111.4946 110.1701 108.8399 115.9856 123.6504 120.3623 118.519 120.3242 121.1556 109.7247 113.7976 109.4274 108.2196 107.7811 107.7039 109.5992 113.2225 110.5654 108.0449 107.3706 107.8359 119.7382 120.8223 119.4387 121.3063 116.9992 121.6937 120.6345 119.2487 120.1167 121.3241 122.68 115.9721 119.4385 120.337 120.2244 123.5437 117.4969 118.8837 120.2535 119.6526 120.0567 120.5084 118.1614 121.3286 120.4913 119.6248 119.8809 120.3548 119.6752 119.9665 119.4758 120.2335 120.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 15 15 13 13 2 2 2 21 21 21 22 22 22 1 1 10 10 1 1 7 7 6 6 13 13 6 6 11 11 6 6 31 31 7 7 32 32 10 10 33 33 3 3 17 17 3 3 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 13 13 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 23 24 7 10 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 7 34 16 17 1 23 24 1 23 24 1 23 24 11 13 11 13 12 31 12 31 14 32 14 32 3 34 3 34 14 33 14 33 12 35 12 35 11 35 11 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -175.6424 -54.3559 64.8775 175.7251 -4.7456 -152.0121 85.4618 -32.4443 78.0864 -44.4398 -162.3459 55.8547 -65.5534 173.9186 -173.7937 64.7982 -55.7298 -173.7504 65.5472 -55.5814 55.8765 -64.8258 174.0456 -176.3401 5.508 35.7656 -147.4387 75.4481 -44.6795 -165.6366 -159.7579 80.1144 -40.8426 -44.7891 -164.9167 74.1262 179.1547 -1.241 -0.3911 179.2132 -179.326 0.3503 0.1836 179.8599 0.3346 -179.9837 -179.2663 0.4155 179.7507 -1.9795 -0.6556 177.6142 0.0908 179.9656 -179.5899 0.2848 -0.0679 179.8134 -179.7347 0.1466 -0.1497 179.9689 179.9767 0.0952 178.0417 0.2583 1.2879 -176.4956 -179.0936 1.3695 -2.1435 178.3195 0.2309 -179.133 178.0054 -1.3585 1.484 -179.1959 -178.994 0.3261 -0.9157 -179.8998 178.4466 -0.5375 0.0608 179.0444 -179.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 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2.5625 3.1101 1.0047 4.1532 -104.9347 -110.8817 -117.3581 -3.1180 3.0066 2.5643 6.1235 0.1765 -6.3000 -3.1180 3.0066 2.5643 32.4061 -14.7435 -9.8632 34.3296 2.7566 -11.1380 -21.8186 -10.0786 -0.5936 -18.2789 -4974.4899 -2871.8100 -546.3865 -137.1291 27.3266 -52.9206 -61.4864 -2.5832 -0.8303 -1382.0068 -983.6713 -582.6461 14.9160 31.4588 17.8448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064843 0.000000 4.102242 6.251365 0.000000 2.421043 1.476268 6.149088 0.000000 1.472868 2.514049 5.570931 1.531731 0.000000 1.399798 4.323107 3.720343 3.739002 2.467698 0.000000 2.401615 5.202095 2.428725 4.807038 3.755527 1.432284 0.000000 4.094860 1.474903 6.646966 2.466971 3.781570 5.420998 6.082741 0.000000 4.042609 1.473974 7.369617 2.465600 3.185307 5.098504 6.104686 2.451716 0.000000 2.483335 5.086632 4.899878 4.393523 2.889680 1.417320 2.472333 6.363733 5.557667 0.000000 3.701523 6.523077 2.890135 6.116920 4.918451 2.451986 1.420542 7.466307 7.299857 2.827054 0.000000 3.753553 6.427687 5.122503 5.798244 4.300841 2.446958 2.841677 7.688479 6.849821 1.411921 2.438181 0.000000 2.788162 5.091457 1.314242 4.893484 4.257222 2.517987 1.470425 5.638268 6.202341 3.816947 2.518220 4.312041 0.000000 4.234220 7.054167 4.297371 6.540211 5.147549 2.836386 2.465271 8.176768 7.630970 2.456599 1.407668 1.415718 3.813205 0.000000 4.975449 6.645928 1.420369 6.678679 6.395493 4.897820 3.743153 6.732399 7.861733 6.178914 4.308949 6.512816 2.380950 5.716339 0.000000 5.043648 6.388523 2.508473 6.357010 6.346928 5.298639 4.400799 6.231557 7.736424 6.663086 5.228145 7.212492 2.972984 6.600468 1.426702 0.000000 6.240792 7.748570 2.430590 7.937105 7.657114 6.066834 4.821234 7.772921 8.882202 7.277284 5.127047 7.457185 3.583999 6.506676 1.422766 2.453717 0.000000 6.320478 7.273424 3.782863 7.363302 7.546375 6.676837 5.799287 6.862920 8.626896 8.055528 6.592861 8.618945 4.354951 7.978763 2.460450 1.410750 2.824985 0.000000 7.303414 8.479271 3.732081 8.752232 8.667836 7.296089 6.121550 8.272740 9.653408 8.565933 6.513447 8.822656 4.789191 7.901724 2.459049 2.828036 1.409463 2.445648 0.000000 7.345293 8.271910 4.266359 8.504140 8.626465 7.566044 6.540512 7.864516 9.542640 8.915806 7.151035 9.345507 5.107063 8.558416 2.847668 2.453368 2.451560 1.415185 1.416314 0.000000 3.361641 2.164471 7.218251 1.122303 2.159851 4.579873 5.761175 2.977195 2.658837 4.997445 7.013079 6.405280 5.950756 7.296200 7.756948 7.373648 9.036084 8.344122 9.832306 9.527814 0.000000 2.508776 2.109105 5.779434 1.105174 2.142085 3.881054 4.743421 2.525898 3.385557 4.748799 6.110920 6.111681 4.595547 6.696841 6.159386 5.648387 7.470418 6.591875 8.196131 7.816353 1.788962 0.000000 2.120268 2.698366 6.012075 2.194986 1.108113 2.722943 4.049928 4.143416 2.866715 2.797789 5.057299 4.134949 4.723052 5.103907 6.926086 7.046359 8.088259 8.260329 9.155270 9.239156 2.653204 3.070659 0.000000 2.117254 3.451257 6.090335 2.179906 1.110363 2.792033 4.134193 4.622402 4.042523 2.876408 5.158037 4.230962 4.794976 5.209628 6.973643 6.878929 8.292218 8.105395 9.326692 9.251715 2.377338 2.578508 1.804295 0.000000 3.897474 2.119796 5.978162 2.694647 3.910829 5.223567 5.700383 1.104087 3.400519 6.330532 7.111816 7.614643 5.056379 7.959448 5.926653 5.282040 7.001496 5.859559 7.432591 6.925443 3.376548 2.302371 4.492996 4.695483 0.000000 4.874445 2.182743 7.639772 2.838352 4.323906 6.244287 7.008827 1.120446 2.814369 7.093902 8.400638 8.465159 6.610071 9.050660 7.696012 7.076709 8.768934 7.633460 9.209069 8.692911 2.937020 2.866883 4.716526 4.993178 1.802213 0.000000 4.763041 2.116602 6.900171 3.410111 4.565689 5.986644 6.527488 1.104838 2.670550 6.947081 7.866353 8.207381 6.000206 8.619653 6.896701 6.481423 7.779578 7.003688 8.203636 7.850265 3.946323 3.565016 4.746023 5.506535 1.784574 1.796931 0.000000 4.718942 2.117545 7.588521 3.409859 4.093435 5.700584 6.547387 2.673883 1.104277 6.228495 7.710569 7.439520 6.525246 8.111320 7.987227 7.919069 8.872212 8.715747 9.574724 9.507788 3.716460 4.209419 3.702988 5.037281 3.657999 3.131127 2.414921 0.000000 4.820962 2.175636 8.338156 2.828796 3.748788 5.932172 7.026553 2.806394 1.121329 6.296471 8.234383 7.623897 7.143860 8.504310 8.798517 8.560054 9.863816 9.404107 10.590024 10.384258 2.567076 3.712588 3.508613 4.394677 3.827905 2.709078 3.123031 1.801093 0.000000 3.819113 2.129911 7.308854 2.704368 2.868254 4.647169 5.757282 3.408235 1.104574 4.865093 6.823766 6.095516 6.105005 6.978733 7.984821 8.021136 9.006089 9.035613 9.907118 9.926874 2.889623 3.760290 2.200492 3.672212 4.229816 3.840428 3.660708 1.779839 1.798945 0.000000 2.762562 4.888625 5.869019 4.090817 2.570099 2.189258 3.468265 6.255185 5.166928 1.093529 3.920459 2.169569 4.704415 3.441498 7.084536 7.446882 8.228708 8.813700 9.477668 9.745354 4.477559 4.612924 2.309596 2.353305 6.367208 6.858487 6.895488 5.941612 5.765424 4.387233 0.000000 4.551542 7.275217 2.527307 6.957503 5.866577 3.429008 2.151440 8.090677 8.118016 3.921384 1.094830 3.443875 2.693221 2.190790 3.869747 4.964395 4.466701 6.244824 5.860212 6.631504 7.907469 6.856430 6.047961 6.151196 7.644800 9.065008 8.421798 8.447266 9.089458 7.710636 5.014884 0.000000 4.646188 7.146362 6.197788 6.475766 4.946272 3.436168 3.937603 8.479013 7.408876 2.169493 3.433370 1.095937 5.407951 2.182279 7.596009 8.302501 8.510556 9.710020 9.886630 10.433266 6.949923 6.880889 4.651710 4.742089 8.489628 9.197366 9.008831 8.025357 8.107767 6.554019 2.484865 4.357570 0.000000 2.366595 4.207603 2.125715 4.079599 3.744828 2.688970 2.192800 4.608521 5.435596 4.102269 3.480487 4.895497 1.105592 4.656405 2.660735 2.774619 3.949629 4.078222 4.945950 5.005661 5.162225 3.690375 4.327693 4.391523 3.968625 5.566002 5.004961 5.764702 6.334319 5.498592 4.802794 3.783409 5.971456 0.000000 5.328870 8.127501 4.957722 7.628083 6.218615 3.931184 3.455851 9.253685 8.658496 3.447515 2.176444 2.182493 4.693044 1.094801 6.353203 7.340299 6.986497 8.681457 8.386725 9.152668 8.365409 7.787715 6.126650 6.237034 9.032546 10.138390 9.667075 9.107292 9.536604 7.965959 4.342379 2.535871 2.516728 5.619486 0.000000 4.369099 5.783396 2.763699 5.565478 5.595340 4.767981 4.086733 5.662402 7.191138 6.129468 5.077073 6.808702 2.780535 6.367165 2.187606 1.096475 3.447637 2.177608 3.923966 3.445680 6.526047 4.771065 6.402929 6.035043 4.683321 6.430667 6.080782 7.505293 7.938760 7.483046 6.825160 5.013659 7.880798 2.368334 7.193328 0.000000 6.529056 8.183875 2.612069 8.395627 7.957593 6.150841 4.826252 8.354959 9.208692 7.232691 4.865605 7.233385 3.822527 6.169025 2.166377 3.436905 1.094816 3.919505 2.188577 3.451642 9.505929 8.042629 8.269086 8.597818 7.677052 9.398082 8.321910 9.166194 10.241209 9.221678 8.233967 4.079592 8.237864 4.399801 6.517813 4.340039 0.000000 6.686759 7.392331 4.675444 7.433977 7.791479 7.206644 6.478483 6.816481 8.789753 8.593775 7.375738 9.264226 5.065365 8.729062 3.451438 2.172811 3.921070 1.096296 3.439969 2.179561 8.332027 6.563324 8.589025 8.299665 5.755456 7.456004 7.012561 8.916792 9.465270 9.295436 9.268456 7.115834 10.346571 4.624121 9.481778 2.501951 5.015453 0.000000 8.273734 9.395710 4.601586 9.744189 9.640791 8.201935 6.983858 9.179156 10.509487 9.428020 7.248772 9.597633 5.717645 8.603160 3.448977 3.923961 2.171900 3.440128 1.095935 2.181200 10.834855 9.228545 10.068323 10.327669 8.377319 10.129980 9.025192 10.356157 11.470033 10.751213 10.364942 6.509015 10.638409 5.938089 8.998274 5.019807 2.521349 4.347525 0.000000 8.337896 9.061445 5.361734 9.344972 9.573354 8.623701 7.626886 8.518454 10.328549 9.985672 8.245363 10.437601 6.185461 9.652578 3.943241 3.445549 3.444327 2.182753 2.184299 1.095577 10.339379 8.622339 10.202547 10.205370 7.566349 9.284974 8.449735 10.246943 11.131072 10.783579 10.795010 7.710317 11.526285 6.025112 10.236443 4.349640 4.360193 2.513027 2.516199 0.000000 0.3502438 0.1908656 0.1306319 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= 238 238 238 238 238 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 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= 12880 NPrTT= 65460 LenC2= 11009 LenP2D= 34325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.020903864091 -843.134516278299 -0.113612414209 -843.308327216299 -0.173810937999 -843.313698190894 -0.005370974595 -843.326938065502 -0.013239874608 -843.328893749167 -0.001955683665 -843.329083486874 -0.000189737707 -843.329096957384 -0.000013470510 -843.329233116114 -0.000136158730 -843.329238289330 -0.000005173216 -843.329237158050 0.000001131280 -843.329238685268 -0.000001527217 -843.329238703377 -0.000000018110 -843.329238704165 -0.000000000788 -843.329238704328 -0.000000000163 -843.329238704346 -0.000000000018 -843.329238704 16 8.403420783241e+02 -4.933743481342e+03 1.764472388762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00816643e+00 1.22362084e+00 3.95266206e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026731822 -0.002296199 -0.018043123 -0.005021751 -0.001030201 0.002083784 0.012183846 -0.007459460 0.003585241 -0.003774039 -0.014061499 -0.009078283 0.019154294 0.023662072 -0.001094515 0.015288889 0.001575457 -0.001046830 -0.025650381 -0.005696828 0.001841201 -0.008316526 -0.004099525 -0.006932866 -0.012008565 -0.009331923 0.004502042 0.016719910 -0.002775876 0.001307749 0.009594349 -0.018730468 0.005980542 0.012004930 0.000185245 -0.000431720 -0.006074192 0.010269923 -0.005983699 -0.001675590 -0.011918917 0.005163519 0.009713725 -0.006591211 0.001868816 -0.005187809 -0.006504551 -0.016980842 -0.003976479 0.007959442 0.016549223 -0.003981439 -0.002017209 -0.007432755 -0.003406245 0.004020158 0.006962008 -0.015289858 0.005634880 -0.001526298 0.008809367 0.011517355 0.007299366 -0.000673326 0.001474587 -0.005415814 -0.001621117 -0.003266386 0.006280400 0.009428234 0.006013635 -0.001133898 0.001703111 0.001097969 -0.006051138 0.002535608 0.013791123 0.006673817 -0.004413864 -0.002129496 0.003000574 -0.006004068 0.001258441 -0.000016819 0.007378559 0.009599451 0.009591248 0.005265746 -0.004569794 -0.000816265 0.002380952 0.005513442 -0.002573122 -0.008642261 0.001824196 -0.000468412 0.006594247 -0.001423430 0.000043151 0.004330714 0.003648869 -0.000192870 0.001483867 -0.005731630 0.002327970 0.004763739 -0.003237500 -0.002616623 0.005046507 -0.000898958 0.004180011 -0.002896968 -0.001000496 -0.005930521 -0.002606577 0.003465853 0.005213859 -0.006427715 0.002259457 -0.000688111 0.026731822 0.008134338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.355713116892 -843.355721530016 -0.000008413124 -843.355721416129 0.000000113887 -843.355721601065 -0.000000184936 -843.355721611910 -0.000000010845 -843.355721616935 -0.000000005025 -843.355721617142 -0.000000000207 -843.355721617083 0.000000000059 -843.355721617159 -0.000000000076 -843.355721617 9 8.390265301465e+02 -4.769625926807e+03 1.683222373323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 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 -18.793918 -13.993390 -13.990187 -9.969431 -9.960197 -9.934792 -9.931867 -9.930706 -9.915488 -9.913144 -9.912532 -9.912503 -9.908704 -9.902611 -9.902016 -9.901312 -9.900273 -9.899603 -9.899102 -9.895631 -0.972391 -0.846524 -0.841160 -0.777870 -0.759459 -0.709113 -0.693015 -0.668725 -0.664492 -0.655335 -0.640822 -0.600552 -0.587333 -0.550875 -0.542284 -0.531488 -0.520534 -0.501169 -0.480880 -0.464319 -0.447224 -0.438643 -0.429152 -0.415165 -0.411829 -0.401425 -0.396385 -0.393612 -0.390975 -0.381989 -0.373076 -0.366773 -0.355304 -0.351304 -0.346935 -0.337544 -0.330510 -0.328763 -0.320936 -0.318211 -0.313697 -0.307361 -0.299518 -0.288036 -0.282368 -0.276673 -0.239238 -0.220107 -0.212177 -0.195680 -0.180762 -0.162525 -0.084921 -0.030667 -0.028569 -0.019069 0.014181 0.047377 0.067708 0.084074 0.094059 0.102458 0.107321 0.108288 0.109114 0.116210 0.119890 0.124812 0.132770 0.137579 0.142598 0.145103 0.148409 0.151295 0.157655 0.158451 0.165274 0.168290 0.177702 0.181019 0.188729 0.191066 0.197804 0.200023 0.206302 0.217860 0.224085 0.230651 0.239884 0.245871 0.248962 0.252187 0.259364 0.265019 0.275693 0.279627 0.284962 0.292703 0.299210 0.307329 0.313212 0.320915 0.324127 0.329452 0.332170 0.337286 0.342156 0.345308 0.350183 0.355989 0.358792 0.365910 0.367566 0.372449 0.374914 0.379778 0.383860 0.387445 0.391180 0.397583 0.403858 0.409650 0.411221 0.413818 0.425732 0.427095 0.434334 0.439024 0.440395 0.447397 0.460794 0.465868 0.472387 0.480283 0.486072 0.503649 0.526521 0.544461 0.547262 0.575127 0.594333 0.608729 0.611928 0.618967 0.630849 0.637761 0.646768 0.650986 0.658338 0.666472 0.672093 0.694660 0.712272 0.724784 0.760071 0.784660 0.804421 0.827830 0.847261 0.865104 0.892396 0.909085 0.910176 0.915107 0.927444 0.929422 0.952856 0.964894 0.969716 0.977037 0.990993 1.001372 1.007588 1.019195 1.029565 1.044006 1.063233 1.077186 1.086311 1.117586 1.120993 1.126137 1.144224 1.150772 1.168026 1.171931 1.175125 1.223595 1.245056 1.264937 1.285533 1.300578 1.325888 1.348085 1.387288 1.476822 1.481388 1.493273 1.534434 1.806794 22.279083 22.344588 22.489097 22.525333 22.545329 22.547294 22.561392 22.580105 22.587672 22.627449 22.636443 22.640367 22.672098 22.677285 22.707139 22.775667 22.781602 31.513744 31.571699 41.565277 29.115793 22.050199 22.045552 15.955661 15.958404 15.954115 15.957594 15.956050 15.957874 15.958016 15.954882 15.954166 15.954412 15.954278 15.956018 15.955706 15.956090 15.954995 15.956358 15.954780 2.520058 1.897515 1.762426 1.547528 1.550409 1.588659 1.620903 1.609049 1.694772 1.721536 1.418189 1.561364 1.612194 1.510134 1.481213 1.602059 1.460596 1.386405 1.432670 1.172280 1.109748 1.292970 1.306630 1.251127 1.222555 1.342005 1.364362 1.272118 1.294709 1.269826 1.329471 1.187291 1.261039 1.087407 1.164112 1.377735 1.259172 1.154198 1.244328 1.371574 1.422370 1.485327 1.328058 1.295574 1.775415 1.656178 1.229365 1.136420 1.429768 1.733165 1.564757 1.683589 1.516789 1.372499 1.541235 1.541087 1.629279 2.014456 1.153843 1.167939 1.542869 1.275854 1.185401 1.652192 1.244736 1.333864 1.666838 1.399246 1.181420 1.155150 1.270974 1.191871 1.212848 1.203901 1.357376 1.311262 1.265999 1.368528 1.700246 1.415454 1.245657 1.285593 1.554784 1.418902 1.625157 1.335834 1.008507 1.329723 1.348966 1.277988 1.178935 1.355792 1.410117 1.286310 1.306982 1.423628 1.430936 1.471636 1.569839 1.354507 1.590956 1.324026 1.847298 1.188551 1.366931 1.669235 1.490815 1.380804 1.795732 1.829715 1.895041 1.870844 1.582488 1.817941 2.281828 1.729053 2.060138 1.603721 1.993650 1.788201 1.733618 1.754838 1.928264 1.775522 1.818513 2.092181 1.986541 2.014447 1.980915 1.996424 2.251499 1.875834 1.763831 2.298969 1.886791 1.746771 2.349512 1.807864 1.823606 2.549327 2.278058 2.569596 2.263904 2.190213 3.132098 2.367016 2.048087 2.214150 1.857537 1.971614 2.359678 2.638416 2.899016 2.428430 2.478293 2.430211 2.387913 2.684759 2.638915 2.808627 2.786275 2.843911 2.891290 2.898314 2.959482 2.941890 2.873243 2.903936 2.825784 2.961495 2.743530 2.807141 2.970537 2.872106 2.649325 3.032032 2.664218 2.812235 2.623498 2.642060 2.686851 2.611132 2.714039 2.682641 2.536109 2.774378 2.731207 2.608215 2.646478 2.689919 2.792014 2.698624 2.767889 3.160110 3.073927 3.028068 2.903120 3.712860 3.946648 5.406200 57.410305 57.409519 57.399839 57.405262 57.396018 57.408721 57.405760 57.404091 57.396827 57.402370 57.388988 57.392302 57.395688 57.395536 57.395862 57.380714 57.381724 80.072849 80.067359 105.842080 8.390265301465D+02 PT7833.200S 2017-05-22T13:05:38.000+02:00 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256388 -0.044338 -0.103459 -0.375114 -0.336183 0.247377 0.276179 -0.625217 -0.664686 -0.367620 -0.361696 -0.226982 -0.427344 -0.248034 0.353899 -0.402211 -0.404065 -0.215020 -0.217127 -0.260272 0.181168 0.239517 0.228078 0.210676 0.230591 0.186614 0.236264 0.230958 0.197502 0.247851 0.239876 0.285543 0.234265 0.293609 0.235715 0.250666 0.242149 0.229566 0.228712 0.228980 0.00000 -9.93479 -9.93187 -9.93071 -9.91549 -9.91314 -9.91253 -9.91250 -9.90870 -9.90261 -9.90202 -9.90131 -9.90027 -9.89960 -9.89910 -9.89563 -0.97239 -0.84652 -0.84116 -0.77787 -0.75946 -0.70911 -0.69302 -0.66873 -0.66449 -0.65533 -0.64082 -0.60055 -0.58733 -0.55088 -0.54228 -0.53149 -0.52053 -0.50117 -0.48088 -0.46432 -0.44722 -0.43864 -0.42915 -0.41516 -0.41183 -0.40143 -0.39638 -0.39361 -0.39098 -0.38199 -0.37308 -0.36677 -0.35530 -0.35130 -0.34694 -0.33754 -0.33051 -0.32876 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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 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 -18.79392 -13.99339 -13.99019 -9.96943 -9.96020 -9.93479 -9.93187 -9.93071 -9.91549 -9.91314 -9.91253 -9.91250 -9.90870 -9.90261 -9.90202 -9.90131 -9.90027 -9.89960 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0.81417 0.75644 0.51449 0.92441 0.83419 0.84432 0.04997 0.14902 0.14238 1.17441 0.81419 0.75466 0.53088 0.93412 0.83083 0.83806 0.14194 0.12592 0.10646 0.50885 0.31409 0.51156 0.26271 0.51401 0.27349 0.51323 0.28337 0.51344 0.25456 0.50925 0.30476 0.51283 0.26235 0.51277 0.25581 0.50806 0.30511 0.51528 0.26672 0.51728 0.23619 0.51041 0.20998 0.51599 0.25865 0.51114 0.23098 0.51553 0.25515 0.51512 0.24432 0.51326 0.23670 0.51621 0.26201 0.51618 0.25868 0.51602 0.25796 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270441 -0.082717 -0.088590 -0.364738 -0.259558 0.260688 0.234177 -0.613157 -0.616310 -0.359436 -0.355728 -0.230691 -0.366886 -0.247925 0.265690 -0.350485 -0.378100 -0.220490 -0.203816 -0.251469 0.177062 0.225738 0.212498 0.203394 0.231998 0.185983 0.224820 0.231420 0.186824 0.218000 0.246526 0.279609 0.225359 0.257879 0.229322 0.240561 0.250044 0.221785 0.225142 0.226017 0.00000 1.00191090e+00 1.43433048e+00 -2.03586845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5466 3.6457 -0.5175 4.4771 -100.6019 -108.3841 -119.9571 1.9902 0.5917 -5.4288 9.0458 1.2636 -10.3094 1.9902 0.5917 -5.4288 38.6709 29.9452 -26.0130 43.6033 -0.4119 -2.9809 4.5977 12.2118 16.2790 12.8145 -5480.5901 -4338.3417 -499.7239 -628.8998 -224.9498 -719.7435 -81.9899 -255.4801 -44.5919 -1710.1411 -1128.8675 -827.4321 -127.0467 -111.7904 -218.3642 0 -843.3557216 2.409E-9 1.673E-5 6.7253569,0.9394572,-7.6648141,1.4796559,0.4399376,-4.0362059 C01 [X(C17H20N2O1)] 1.0019109 1.4343305 -0.2035868 @ -0.000037831 0.000030655 0.000022335 0.000015711 -0.000017527 -0.000019904 0.000012389 0.000078444 -0.000046380 -0.000016068 0.000000105 0.000019962 0.000006878 0.000027896 -0.000009899 0.000037091 -0.000061028 -0.000009440 0.000015606 0.000046167 -0.000008107 -0.000015360 0.000019085 0.000008356 -0.000002855 0.000003272 -0.000002571 -0.000004375 0.000012896 -0.000000326 -0.000000165 -0.000000675 -0.000006168 -0.000008102 0.000004366 -0.000006340 -0.000027175 -0.000075897 0.000033977 -0.000002265 0.000002261 0.000004188 -0.000007398 -0.000006048 0.000011440 0.000025903 -0.000023046 0.000008872 -0.000002609 0.000003239 0.000002650 -0.000008583 -0.000008060 0.000004332 0.000004445 0.000002025 -0.000005213 0.000003398 -0.000000709 0.000001715 0.000003804 0.000009924 -0.000007761 0.000007617 -0.000006706 0.000004185 -0.000004615 -0.000004755 -0.000010564 0.000001426 -0.000005699 0.000006532 0.000003705 -0.000002268 0.000000198 -0.000002387 -0.000009035 0.000002889 0.000004232 0.000000778 -0.000003389 0.000003572 -0.000002930 -0.000002671 -0.000002965 -0.000006651 -0.000000549 -0.000008836 0.000004977 0.000003235 -0.000001133 -0.000011952 0.000007185 0.000001355 0.000002737 0.000002784 -0.000003308 -0.000003278 0.000005640 -0.000005856 -0.000006257 -0.000011165 0.000007051 0.000003577 -0.000009319 -0.000002134 0.000003627 0.000006965 -0.000000492 0.000000672 0.000000373 0.000000952 -0.000002535 0.000002691 0.000004568 0.000000233 0.000001211 0.000004809 -0.000001876 -0.000001946 248.19469999999984 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000058560 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14270.inp" -scrdir="/scratch/" chk=000058560-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 000058560 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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| 0.000137 0.000037 0.102327 0.027312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.366912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0212971641 240 560 240 72 72 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 0 248.19469999999984 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064843 0.000000 4.102241 6.251365 0.000000 2.421044 1.476268 6.149088 0.000000 1.472869 2.514049 5.570931 1.531731 0.000000 1.399798 4.323107 3.720342 3.739002 2.467699 0.000000 2.401615 5.202095 2.428724 4.807038 3.755527 1.432284 0.000000 4.094860 1.474903 6.646965 2.466970 3.781570 5.420998 6.082740 0.000000 4.042609 1.473975 7.369616 2.465600 3.185306 5.098504 6.104686 2.451717 0.000000 2.483334 5.086632 4.899878 4.393523 2.889680 1.417320 2.472333 6.363733 5.557666 0.000000 3.701522 6.523076 2.890135 6.116920 4.918451 2.451985 1.420542 7.466306 7.299857 2.827053 0.000000 3.753552 6.427686 5.122502 5.798244 4.300841 2.446957 2.841677 7.688478 6.849820 1.411921 2.438181 0.000000 2.788161 5.091457 1.314242 4.893484 4.257222 2.517987 1.470424 5.638268 6.202341 3.816946 2.518219 4.312040 0.000000 4.234220 7.054167 4.297370 6.540211 5.147549 2.836387 2.465271 8.176768 7.630970 2.456599 1.407668 1.415718 3.813204 0.000000 4.975449 6.645929 1.420369 6.678680 6.395494 4.897820 3.743153 6.732399 7.861734 6.178914 4.308949 6.512815 2.380951 5.716339 0.000000 5.043648 6.388523 2.508473 6.357010 6.346928 5.298639 4.400799 6.231556 7.736424 6.663086 5.228145 7.212492 2.972985 6.600468 1.426702 0.000000 6.240792 7.748570 2.430591 7.937106 7.657115 6.066834 4.821234 7.772921 8.882202 7.277284 5.127047 7.457184 3.583999 6.506676 1.422766 2.453717 0.000000 6.320478 7.273424 3.782864 7.363303 7.546375 6.676837 5.799287 6.862920 8.626896 8.055528 6.592861 8.618945 4.354952 7.978764 2.460450 1.410751 2.824986 0.000000 7.303414 8.479271 3.732082 8.752232 8.667837 7.296089 6.121550 8.272740 9.653408 8.565933 6.513447 8.822655 4.789192 7.901724 2.459049 2.828036 1.409463 2.445648 0.000000 7.345294 8.271910 4.266360 8.504140 8.626466 7.566044 6.540512 7.864516 9.542641 8.915806 7.151035 9.345507 5.107063 8.558416 2.847668 2.453368 2.451560 1.415185 1.416314 0.000000 3.361642 2.164471 7.218251 1.122303 2.159850 4.579873 5.761175 2.977195 2.658837 4.997445 7.013079 6.405280 5.950757 7.296200 7.756949 7.373647 9.036084 8.344123 9.832306 9.527814 0.000000 2.508776 2.109105 5.779434 1.105173 2.142084 3.881054 4.743420 2.525898 3.385557 4.748798 6.110919 6.111681 4.595547 6.696841 6.159387 5.648387 7.470419 6.591876 8.196131 7.816353 1.788962 0.000000 2.120268 2.698366 6.012075 2.194986 1.108113 2.722943 4.049928 4.143415 2.866714 2.797788 5.057299 4.134949 4.723052 5.103907 6.926086 7.046358 8.088259 8.260329 9.155269 9.239155 2.653204 3.070658 0.000000 2.117254 3.451257 6.090335 2.179906 1.110363 2.792033 4.134193 4.622402 4.042523 2.876408 5.158037 4.230962 4.794976 5.209629 6.973644 6.878929 8.292219 8.105396 9.326693 9.251716 2.377337 2.578508 1.804295 0.000000 3.897474 2.119796 5.978162 2.694646 3.910829 5.223566 5.700382 1.104087 3.400519 6.330532 7.111815 7.614642 5.056379 7.959448 5.926653 5.282040 7.001496 5.859559 7.432591 6.925443 3.376548 2.302371 4.492995 4.695483 0.000000 4.874446 2.182743 7.639772 2.838352 4.323906 6.244287 7.008827 1.120447 2.814370 7.093902 8.400638 8.465159 6.610072 9.050660 7.696013 7.076709 8.768935 7.633461 9.209069 8.692912 2.937020 2.866883 4.716526 4.993178 1.802213 0.000000 4.763041 2.116602 6.900171 3.410111 4.565689 5.986644 6.527489 1.104838 2.670551 6.947080 7.866353 8.207381 6.000207 8.619654 6.896702 6.481423 7.779578 7.003688 8.203636 7.850266 3.946323 3.565016 4.746023 5.506535 1.784574 1.796931 0.000000 4.718942 2.117545 7.588520 3.409859 4.093435 5.700583 6.547387 2.673883 1.104277 6.228495 7.710568 7.439519 6.525246 8.111320 7.987228 7.919069 8.872212 8.715747 9.574724 9.507788 3.716460 4.209418 3.702988 5.037281 3.657999 3.131127 2.414920 0.000000 4.820962 2.175636 8.338156 2.828796 3.748788 5.932172 7.026553 2.806394 1.121329 6.296470 8.234383 7.623896 7.143860 8.504310 8.798517 8.560053 9.863815 9.404107 10.590024 10.384258 2.567076 3.712588 3.508613 4.394676 3.827905 2.709078 3.123031 1.801093 0.000000 3.819113 2.129911 7.308854 2.704368 2.868254 4.647169 5.757282 3.408236 1.104573 4.865093 6.823766 6.095515 6.105006 6.978734 7.984822 8.021136 9.006090 9.035613 9.907118 9.926875 2.889623 3.760289 2.200492 3.672212 4.229816 3.840428 3.660708 1.779840 1.798944 0.000000 2.762562 4.888625 5.869019 4.090818 2.570099 2.189258 3.468265 6.255185 5.166928 1.093529 3.920458 2.169568 4.704414 3.441498 7.084536 7.446882 8.228708 8.813701 9.477668 9.745354 4.477559 4.612924 2.309597 2.353306 6.367208 6.858488 6.895489 5.941612 5.765425 4.387233 0.000000 4.551543 7.275217 2.527306 6.957504 5.866578 3.429009 2.151440 8.090676 8.118017 3.921385 1.094831 3.443875 2.693220 2.190790 3.869746 4.964395 4.466701 6.244825 5.860212 6.631504 7.907469 6.856430 6.047961 6.151197 7.644800 9.065009 8.421799 8.447267 9.089459 7.710637 5.014884 0.000000 4.646189 7.146363 6.197788 6.475767 4.946273 3.436169 3.937604 8.479013 7.408875 2.169494 3.433370 1.095938 5.407950 2.182280 7.596009 8.302501 8.510557 9.710021 9.886630 10.433267 6.949923 6.880889 4.651710 4.742090 8.489628 9.197366 9.008831 8.025357 8.107767 6.554020 2.484865 4.357570 0.000000 2.366594 4.207602 2.125716 4.079598 3.744828 2.688970 2.192800 4.608520 5.435596 4.102269 3.480487 4.895497 1.105593 4.656405 2.660736 2.774619 3.949629 4.078223 4.945950 5.005661 5.162225 3.690374 4.327692 4.391523 3.968625 5.566002 5.004961 5.764701 6.334318 5.498592 4.802793 3.783409 5.971456 0.000000 5.328870 8.127501 4.957722 7.628083 6.218616 3.931185 3.455851 9.253685 8.658496 3.447516 2.176444 2.182494 4.693043 1.094801 6.353203 7.340299 6.986497 8.681458 8.386725 9.152669 8.365410 7.787715 6.126650 6.237035 9.032546 10.138391 9.667075 9.107292 9.536604 7.965959 4.342379 2.535872 2.516728 5.619487 0.000000 4.369099 5.783395 2.763699 5.565478 5.595341 4.767981 4.086733 5.662401 7.191138 6.129468 5.077074 6.808702 2.780536 6.367165 2.187607 1.096475 3.447638 2.177609 3.923967 3.445681 6.526047 4.771066 6.402929 6.035043 4.683320 6.430667 6.080782 7.505293 7.938759 7.483046 6.825160 5.013659 7.880799 2.368334 7.193329 0.000000 6.529056 8.183875 2.612069 8.395627 7.957594 6.150841 4.826252 8.354959 9.208692 7.232691 4.865605 7.233384 3.822527 6.169025 2.166377 3.436905 1.094816 3.919505 2.188577 3.451642 9.505929 8.042629 8.269086 8.597818 7.677052 9.398082 8.321910 9.166194 10.241209 9.221678 8.233967 4.079592 8.237864 4.399802 6.517814 4.340040 0.000000 6.686758 7.392330 4.675444 7.433977 7.791479 7.206643 6.478483 6.816480 8.789753 8.593774 7.375737 9.264225 5.065365 8.729062 3.451437 2.172810 3.921070 1.096296 3.439970 2.179561 8.332026 6.563324 8.589025 8.299664 5.755455 7.456004 7.012561 8.916791 9.465269 9.295436 9.268456 7.115834 10.346571 4.624120 9.481778 2.501951 5.015453 0.000000 8.273734 9.395709 4.601586 9.744189 9.640792 8.201935 6.983858 9.179155 10.509487 9.428020 7.248772 9.597633 5.717646 8.603160 3.448977 3.923961 2.171900 3.440127 1.095935 2.181200 10.834855 9.228546 10.068322 10.327670 8.377318 10.129980 9.025192 10.356157 11.470032 10.751213 10.364942 6.509016 10.638409 5.938090 8.998275 5.019807 2.521350 4.347524 0.000000 8.337896 9.061444 5.361735 9.344972 9.573354 8.623701 7.626886 8.518453 10.328550 9.985672 8.245363 10.437601 6.185461 9.652579 3.943241 3.445550 3.444328 2.182753 2.184300 1.095577 10.339379 8.622340 10.202546 10.205371 7.566348 9.284974 8.449735 10.246943 11.131072 10.783579 10.795010 7.710317 11.526285 6.025113 10.236443 4.349640 4.360194 2.513027 2.516199 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:8,9,20,18,19,14,12,11,16,17,10,4,5,13,7,15,6,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s6;s2;s2;s6;s7;s10;s3s7;s11s12;s3;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3502439 0.1908656 0.1306319 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= 12880 NPrTT= 65460 LenC2= 11009 LenP2D= 34325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.068487139426 -843.173263412613 -0.104776273187 -843.313438001069 -0.140174588456 -843.325949134897 -0.012511133828 -843.352978346765 -0.027029211868 -843.355557054564 -0.002578707799 -843.355800376432 -0.000243321868 -843.355825457557 -0.000025081124 -843.355830263864 -0.000004806308 -843.355665443956 0.000164819909 -843.355670496718 -0.000005052762 -843.355670018874 0.000000477844 -843.355670615962 -0.000000597088 -843.355670626377 -0.000000010416 -843.355670627569 -0.000000001191 -843.355670627833 -0.000000000264 -843.355670627826 0.000000000006 -843.355670628 17 8.390267995349e+02 -4.769626379030e+03 1.683222611703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 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= 402652540 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= 740000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.68D+02 2.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.56D+02 2.39D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.91D-01 5.98D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.84D-04 9.71D-04. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.99D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.92D-12 7.92D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 9.54D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.912 -60.441 245.081 18.732 21.766 127.455 571.898 -119.788 438.022 54.349 63.094 223.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3829.200S 2017-05-22T13:21:44.000+02:00 -18.79392 -13.99340 -13.99019 -9.96943 -9.96020 -9.93479 -9.93187 -9.93070 -9.91548 -9.91315 -9.91253 -9.91250 -9.90870 -9.90261 -9.90200 -9.90131 -9.90026 -9.89959 -9.89909 -9.89562 -0.97239 -0.84652 -0.84116 -0.77787 -0.75944 -0.70911 -0.69301 -0.66873 -0.66449 -0.65534 -0.64082 -0.60055 -0.58733 -0.55087 -0.54228 -0.53148 -0.52054 -0.50116 -0.48088 -0.46430 -0.44723 -0.43864 -0.42915 -0.41517 -0.41183 -0.40142 -0.39638 -0.39361 -0.39097 -0.38199 -0.37308 -0.36678 -0.35531 -0.35130 -0.34693 -0.33754 -0.33051 -0.32876 -0.32094 -0.31821 -0.31369 -0.30736 -0.29951 -0.28803 -0.28237 -0.27667 -0.23924 -0.22011 -0.21218 -0.19568 -0.18076 -0.16254 -0.08492 -0.03067 -0.02856 -0.01907 0.01418 0.04737 0.06769 0.08408 0.09405 0.10247 0.10733 0.10829 0.10911 0.11621 0.11990 0.12482 0.13277 0.13759 0.14260 0.14510 0.14841 0.15129 0.15765 0.15846 0.16528 0.16828 0.17771 0.18102 0.18872 0.19108 0.19781 0.20003 0.20630 0.21785 0.22409 0.23064 0.23990 0.24587 0.24895 0.25219 0.25936 0.26501 0.27570 0.27965 0.28496 0.29272 0.29921 0.30733 0.31322 0.32090 0.32414 0.32944 0.33217 0.33728 0.34219 0.34531 0.35015 0.35599 0.35878 0.36590 0.36758 0.37245 0.37492 0.37979 0.38386 0.38743 0.39118 0.39758 0.40392 0.40968 0.41126 0.41383 0.42572 0.42713 0.43431 0.43898 0.44043 0.44739 0.46079 0.46586 0.47237 0.48028 0.48607 0.50364 0.52650 0.54448 0.54728 0.57512 0.59433 0.60872 0.61194 0.61899 0.63084 0.63775 0.64681 0.65096 0.65831 0.66645 0.67211 0.69466 0.71227 0.72478 0.76009 0.78465 0.80442 0.82783 0.84726 0.86509 0.89239 0.90909 0.91018 0.91510 0.92744 0.92942 0.95286 0.96489 0.96973 0.97703 0.99102 1.00139 1.00759 1.01921 1.02957 1.04401 1.06323 1.07721 1.08631 1.11759 1.12098 1.12613 1.14423 1.15078 1.16804 1.17192 1.17515 1.22360 1.24505 1.26492 1.28555 1.30060 1.32588 1.34809 1.38728 1.47681 1.48140 1.49324 1.53444 1.80679 22.27909 22.34460 22.48910 22.52534 22.54533 22.54730 22.56140 22.58011 22.58768 22.62745 22.63645 22.64038 22.67210 22.67729 22.70714 22.77568 22.78161 31.51373 31.57170 41.56528 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270378 -0.082561 -0.088642 -0.365030 -0.259541 0.260623 0.234283 -0.613285 -0.616193 -0.359419 -0.355921 -0.230642 -0.366964 -0.247943 0.265808 -0.350387 -0.378239 -0.220524 -0.203792 -0.251489 0.177064 0.225855 0.212499 0.203365 0.232020 0.185990 0.224860 0.231399 0.186808 0.217979 0.246494 0.279698 0.225344 0.257956 0.229326 0.240556 0.250092 0.221792 0.225125 0.226013 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 O N N C C C C C C C C C C C C C C C C C -0.270378 -0.082561 -0.088642 0.037889 0.156323 0.260623 0.234283 0.029586 0.019993 -0.112925 -0.076223 -0.005298 -0.109008 -0.018618 0.265808 -0.109831 -0.128147 0.001268 0.021333 -0.025476 0.00000 -1.57785262e+00 -7.29325038e-01 -2.85795068e-01 3.11911943e+02 -6.04413227e+01 2.45080687e+02 1.87317434e+01 2.17660806e+01 1.27455454e+02 -12.0540 -7.2594 -0.0009 -0.0008 -0.0007 1.0192 12.1384 19.1586 29.0192 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 11.5387 18.8992 28.9921 37.1389 50.2124 60.0079 110.1923 124.6297 136.3383 180.8680 199.8081 205.1063 222.5764 240.1465 252.1518 275.9299 280.5633 316.1305 373.4231 407.6817 413.2168 417.9944 463.8892 477.5179 502.6532 528.9390 538.3572 549.6377 601.8596 611.3656 646.2868 694.5334 738.2974 754.2246 759.0338 763.5671 770.1369 816.5853 836.5598 858.6553 859.7143 897.2905 910.4792 950.2105 955.9119 967.0304 981.0668 987.1137 989.0607 999.4740 1011.4940 1019.3718 1037.0029 1040.9199 1049.9546 1078.7465 1083.9053 1092.5137 1096.6753 1132.4742 1164.1249 1170.0351 1170.7713 1175.4937 1186.8016 1207.2737 1239.5810 1240.8217 1275.4800 1287.2245 1299.0755 1308.6894 1340.5199 1364.5025 1374.5639 1379.8858 1397.1370 1419.9918 1435.8749 1436.4254 1440.9006 1456.2008 1460.9758 1462.2151 1469.3724 1474.2996 1475.6566 1484.5393 1485.6667 1571.7736 1575.6537 1585.3145 1607.6141 1614.1369 2831.2210 2839.5068 2858.2388 2958.6755 3017.1048 3019.3993 3021.6656 3023.6653 3048.0418 3077.7317 3082.4044 3120.1479 3129.5889 3130.6174 3141.7314 3147.7021 3154.5533 3162.4368 3167.2773 3171.8103 3.2931 3.8076 3.1131 4.1872 3.9374 4.7839 3.9243 4.0212 4.2169 4.7445 2.6190 1.4180 1.1668 4.6405 2.5231 3.4072 2.2944 4.2789 1.8905 2.9899 2.1940 4.0070 3.2908 3.6223 4.0387 3.9043 4.8915 3.6388 5.3487 6.4466 5.4942 1.8476 2.8500 2.4526 4.0412 1.6305 1.9141 5.4372 1.2901 3.7164 1.4387 3.3281 1.5258 1.7382 1.5336 1.3860 3.2588 1.3156 1.6043 1.5897 3.0697 2.1414 1.4722 2.0277 1.8812 1.5296 1.8260 1.5110 2.3962 1.4239 1.4013 1.1558 1.1435 1.5030 1.5238 2.3903 1.4322 2.2982 2.4181 1.6541 1.4966 1.3792 1.8967 1.3563 4.3277 1.5729 3.8453 1.1412 1.3949 1.7399 2.2937 1.1673 1.2275 1.1353 1.5069 1.1625 1.0858 1.2624 1.6487 6.8985 5.9769 6.3878 6.4731 6.2191 1.0692 1.0577 1.0592 1.0571 1.0875 1.0931 1.0762 1.0766 1.0891 1.1007 1.1007 1.0847 1.0874 1.0859 1.0935 1.0898 1.0957 1.0941 1.1005 1.0991 0.0003 0.0008 0.0015 0.0034 0.0058 0.0101 0.0281 0.0368 0.0462 0.0914 0.0616 0.0351 0.0341 0.1577 0.0945 0.1528 0.1064 0.2520 0.1553 0.2928 0.2207 0.4125 0.4172 0.4866 0.6012 0.6436 0.8353 0.6477 1.1415 1.4197 1.3521 0.5251 0.9153 0.8220 1.3718 0.5601 0.6689 2.1361 0.5319 1.6144 0.6265 1.5787 0.7452 0.9247 0.8257 0.7636 1.8480 0.7553 0.9247 0.9357 1.8504 1.3110 0.9328 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