Gaussian 09 GINC-KIMIK2075 CBGUSER 000199083 EM64L-G09RevD.01 2-Nov-2017 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 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2708.inp" -scrdir="/scratch/" chk=000199083.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 000199083 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 11 20 12 21 13 22 14 8 14 27 18 19 9 10 14 15 23 24 13 25 12 26 12 13 16 17 18 28 19 29 30 31 32 33 34 35 36 37 38 39 40 1.3848 1.455 1.3663 1.4529 1.3731 1.4517 1.2195 1.4798 1.3978 1.0154 1.3575 1.3602 1.4003 1.3886 1.5056 1.5122 1.113 1.1222 1.399 1.0871 1.415 1.0888 1.4095 1.4217 1.4 1.4019 1.4053 1.086 1.4023 1.0935 1.0962 1.0966 1.0973 1.0915 1.0949 1.0968 1.0931 1.096 1.094 1.0941 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|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 11 12 13 8 8 14 18 9 9 10 5 5 5 15 15 23 7 7 13 7 7 12 1 1 12 2 2 10 3 3 9 4 4 5 8 8 16 15 15 18 15 15 19 6 6 16 6 6 17 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 5 5 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 14 27 27 19 10 14 14 15 23 24 23 24 24 13 25 25 12 26 26 12 13 13 10 11 11 9 11 11 5 7 7 16 17 17 18 28 28 19 29 29 16 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.7023 118.7529 117.6909 120.3794 116.6886 121.4947 117.8993 121.8695 117.9809 120.1441 111.2115 108.7454 109.015 111.735 109.4781 106.5135 118.8469 119.549 121.5989 119.1047 122.3897 118.4872 118.6107 122.6739 118.5145 111.904 127.4772 120.6054 124.8414 114.0996 121.0564 121.3557 124.2338 114.3482 120.9776 119.8544 119.1676 118.5332 121.2782 120.1886 118.7085 120.2973 120.9942 122.9195 115.9991 121.0814 122.7717 115.9792 121.249 109.7043 110.4728 101.8085 111.3985 111.1392 111.9208 110.1912 109.8248 101.5435 110.8849 112.0033 112.021 110.2354 110.4132 101.5175 112.0078 110.9557 111.2438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 21 21 12 12 12 22 22 13 13 13 14 14 14 27 27 27 8 8 27 27 19 19 18 18 10 10 14 14 9 9 14 14 9 9 10 10 5 5 23 23 24 24 7 7 25 25 7 7 26 26 1 1 13 13 1 1 12 12 8 8 17 17 8 8 16 16 15 15 28 28 15 15 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 11 11 20 20 20 12 12 21 21 21 13 13 22 22 22 8 8 8 8 8 8 14 14 14 14 18 18 19 19 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 13 32 33 34 10 11 35 36 37 9 11 38 39 40 15 23 24 15 23 24 4 7 4 7 16 30 17 31 13 25 13 25 12 26 12 26 4 5 4 5 16 17 16 17 16 17 3 11 3 11 2 11 2 11 2 10 2 10 3 9 3 9 18 28 18 28 19 29 19 29 6 30 6 30 6 31 6 31 126.108 -59.1221 66.6534 -56.5342 -175.5574 179.4426 -1.8978 57.4897 -64.9453 176.3414 -1.4713 177.9487 62.9065 -61.3802 -179.4402 89.4977 -147.054 -31.3043 -77.0261 46.4223 162.1719 6.0334 -176.7203 171.8997 -10.854 -0.0717 179.9699 -0.0525 -179.9945 -0.2678 178.9167 -179.4104 -0.2259 -0.1674 -178.5817 178.957 0.5427 56.2525 -120.903 -122.9054 59.939 108.929 -71.2982 -12.7945 166.9783 -130.5418 49.231 179.7336 0.3516 0.5665 -178.8154 179.2917 0.5275 -2.2317 179.0041 -4.0068 174.5483 -178.9971 -0.442 5.7798 -174.7759 -179.4455 -0.0012 179.6623 -0.243 -0.1121 179.9826 -179.7793 0.3041 -0.0023 -179.919 0.1544 -179.8892 -179.9392 0.0171 0.089 -179.972 -179.995 -0.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 11764 LenP2D= 36837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00259 0.00417 0.00721 0.00767 0.00959 0.01003 0.01272 0.01493 0.01662 0.01818 0.01915 0.01931 0.01952 0.01986 0.02023 0.02044 0.02049 0.02069 0.02071 0.02081 0.02101 0.02112 0.02159 0.02173 0.02266 0.02402 0.02840 0.05014 0.05443 0.06447 0.09954 0.09989 0.10068 0.10202 0.10607 0.10671 0.10705 0.13394 0.15126 0.15734 0.15899 0.15929 0.15998 0.15999 0.16001 0.16002 0.16011 0.16020 0.16024 0.16035 0.16053 0.16067 0.16207 0.16795 0.21078 0.21955 0.22138 0.22679 0.22856 0.23605 0.23637 0.23950 0.24610 0.24941 0.24962 0.24981 0.25153 0.25787 0.27180 0.29612 0.31399 0.31656 0.32350 0.33268 0.33938 0.33949 0.34062 0.34099 0.34125 0.34227 0.34315 0.34352 0.34367 0.34409 0.34437 0.34642 0.34840 0.35016 0.35221 0.35365 0.37162 0.37953 0.38437 0.39206 0.39973 0.41224 0.42231 0.42868 0.43712 0.44236 0.44917 0.45255 0.45582 0.45767 0.46240 0.48753 0.49518 0.50790 0.51397 0.51848 0.52165 0.62668 0.86956 RFO step: Lambda=-4.89975743D-08. 1 2 0.00094887 0.00000069 0.00000086 0.00000067 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 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 2.65434 2.79791 2.64341 2.78622 2.65294 2.77391 2.40773 2.77311 2.62603 1.92815 2.58195 2.58600 2.67666 2.66439 2.84376 2.87899 2.09355 2.09324 2.65816 2.06527 2.67800 2.06880 2.69344 2.70821 2.67599 2.67890 2.67181 2.07164 2.66856 2.06929 2.07134 2.07122 2.08091 2.09384 2.07983 2.07959 2.09184 2.08117 2.09031 2.09092 2.07836 2.05244 2.11425 2.04737 2.12408 2.06703 2.08947 2.03454 2.09062 2.03565 2.15685 1.97829 1.92824 1.83875 1.91526 1.92911 1.87006 2.09413 2.05048 2.13855 2.10592 2.14838 2.02752 2.07521 2.13580 2.06745 1.98951 2.19621 2.09677 2.15908 2.01265 2.11110 2.11977 2.12679 2.03657 2.11187 2.12076 2.05025 2.08373 2.10752 2.09194 2.08140 2.10195 2.09984 2.15710 2.01969 2.10639 2.15934 2.01783 2.10601 1.92993 1.92461 1.83148 1.92385 1.93192 1.92027 1.93984 1.93740 1.81920 1.91353 1.93707 1.91526 1.93677 1.94265 1.83284 1.91349 1.91846 1.91832 2.20688 -1.04073 1.06890 -1.06330 -3.13054 2.69987 -0.48204 1.28374 -0.85093 -2.91167 0.04885 -3.06418 1.03043 -1.10573 3.10250 2.16753 -1.95789 0.05617 -1.05181 1.10596 3.12002 0.01887 -3.13402 -3.04400 0.08630 -0.00199 -3.13841 0.00094 -3.13900 -0.02699 3.12308 3.12612 -0.00700 0.01016 -3.07306 3.13940 0.05618 0.26272 -2.86753 -2.86688 0.28605 2.44387 -0.72491 0.27901 -2.88977 -1.77972 1.33469 -3.09085 0.02064 0.04182 -3.12987 3.11702 0.01322 -0.07905 3.10033 -0.07863 3.02037 -3.11839 -0.01939 0.08043 -3.03346 3.11646 0.00257 3.11110 -0.03206 -0.00436 3.13566 -3.11193 0.02842 0.00339 -3.13944 0.00383 3.14000 -3.13621 -0.00004 -0.00174 3.13812 3.14109 -0.00224 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00001 -0.00001 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-0.00007 0.00000 -0.00006 0.00006 0.00005 -0.00010 -0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00059 0.00033 -0.00198 -0.00201 -0.00194 -0.00094 -0.00086 0.00092 0.00096 0.00093 0.00104 0.00121 -0.00100 -0.00102 -0.00098 -0.00106 -0.00116 -0.00114 -0.00081 -0.00091 -0.00089 -0.00028 -0.00015 -0.00055 -0.00042 0.00017 -0.00022 -0.00002 -0.00020 0.00002 0.00000 -0.00004 -0.00005 -0.00028 -0.00049 -0.00022 -0.00043 0.00050 0.00037 0.00044 0.00031 0.00082 0.00096 0.00091 0.00104 0.00109 0.00122 0.00037 0.00019 0.00039 0.00021 0.00040 0.00033 0.00059 0.00052 -0.00043 -0.00035 -0.00019 -0.00011 -0.00004 0.00012 -0.00031 -0.00015 0.00032 0.00026 0.00019 0.00013 -0.00017 -0.00037 -0.00005 -0.00024 -0.00026 0.00015 -0.00021 0.00021 -0.00004 0.00015 0.00015 0.00034 2.65426 2.79789 2.64341 2.78620 2.65303 2.77395 2.40776 2.77302 2.62601 1.92814 2.58188 2.58608 2.67664 2.66441 2.84367 2.87898 2.09357 2.09327 2.65815 2.06525 2.67798 2.06879 2.69345 2.70821 2.67592 2.67892 2.67184 2.07162 2.66850 2.06930 2.07134 2.07122 2.08089 2.09383 2.07981 2.07959 2.09184 2.08117 2.09030 2.09090 2.07836 2.05256 2.11411 2.04740 2.12411 2.06718 2.08930 2.03454 2.09063 2.03578 2.15671 1.97854 1.92812 1.83890 1.91512 1.92897 1.87005 2.09414 2.05050 2.13851 2.10587 2.14834 2.02762 2.07507 2.13595 2.06741 1.98955 2.19612 2.09683 2.15909 2.01263 2.11110 2.11977 2.12681 2.03655 2.11172 2.12091 2.05026 2.08373 2.10760 2.09185 2.08140 2.10196 2.09983 2.15710 2.01976 2.10632 2.15934 2.01777 2.10607 1.92998 1.92451 1.83147 1.92391 1.93194 1.92026 1.93981 1.93742 1.81922 1.91350 1.93709 1.91527 1.93676 1.94265 1.83281 1.91351 1.91849 1.91829 2.20748 -1.04039 1.06693 -1.06531 -3.13248 2.69893 -0.48290 1.28466 -0.84997 -2.91074 0.04989 -3.06298 1.02943 -1.10674 3.10153 2.16647 -1.95905 0.05503 -1.05262 1.10505 3.11913 0.01858 -3.13417 -3.04455 0.08587 -0.00182 -3.13863 0.00092 -3.13919 -0.02697 3.12308 3.12609 -0.00705 0.00988 -3.07355 3.13918 0.05575 0.26321 -2.86717 -2.86644 0.28636 2.44469 -0.72396 0.27993 -2.88872 -1.77863 1.33591 -3.09048 0.02083 0.04221 -3.12966 3.11742 0.01355 -0.07846 3.10085 -0.07907 3.02002 -3.11859 -0.01951 0.08039 -3.03334 3.11615 0.00242 3.11142 -0.03180 -0.00417 3.13579 -3.11211 0.02805 0.00334 -3.13969 0.00356 3.14015 -3.13642 0.00017 -0.00178 3.13826 3.14124 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.004555 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497003e-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 R41 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 11 20 12 21 13 22 14 8 14 27 18 19 9 10 14 15 23 24 13 25 12 26 12 13 16 17 18 28 19 29 30 31 32 33 34 35 36 37 38 39 40 1.4046 1.4806 1.3988 1.4744 1.4039 1.4679 1.2741 1.4675 1.3896 1.0203 1.3663 1.3685 1.4164 1.4099 1.5049 1.5235 1.1079 1.1077 1.4066 1.0929 1.4171 1.0948 1.4253 1.4331 1.4161 1.4176 1.4139 1.0963 1.4121 1.095 1.0961 1.096 1.1012 1.108 1.1006 1.1005 1.107 1.1013 1.1061 1.1065 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 8 8 14 18 9 9 10 5 5 5 15 15 23 7 7 13 7 7 12 1 1 12 2 2 10 3 3 9 4 4 5 8 8 16 15 15 18 15 15 19 6 6 16 6 6 17 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 5 5 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 14 27 27 19 10 14 14 15 23 24 23 24 24 13 25 25 12 26 26 12 13 13 10 11 11 9 11 11 5 7 7 16 17 17 18 28 28 19 29 29 16 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.596 121.1374 117.3055 121.7009 118.4324 119.7175 116.5706 119.7837 116.6344 123.5784 113.3476 110.4799 105.3526 109.7364 110.5296 107.1463 119.9847 117.4836 122.5299 120.6601 123.0933 116.1682 118.9005 122.3724 118.4562 113.9904 125.8334 120.1363 123.7062 115.3165 120.9568 121.4539 121.856 116.6869 121.0011 121.5106 117.4709 119.3888 120.7519 119.8593 119.2554 120.4326 120.312 123.5925 115.7197 120.6871 123.7213 115.6133 120.6654 110.5767 110.2721 104.9362 110.2286 110.6908 110.0234 111.1444 111.0046 104.2328 109.6372 110.9862 109.7363 110.9687 111.3057 105.014 109.6351 109.9195 109.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 11 21 21 12 12 12 22 22 13 13 13 14 14 14 27 27 27 8 8 27 27 19 19 18 18 10 10 14 14 9 9 14 14 9 9 10 10 5 5 23 23 24 24 7 7 25 25 7 7 26 26 1 1 13 13 1 1 12 12 8 8 17 17 8 8 16 16 15 15 28 28 15 15 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 11 11 20 20 20 12 12 21 21 21 13 13 22 22 22 8 8 8 8 8 8 14 14 14 14 18 18 19 19 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 13 32 33 34 10 11 35 36 37 9 11 38 39 40 15 23 24 15 23 24 4 7 4 7 16 30 17 31 13 25 13 25 12 26 12 26 4 5 4 5 16 17 16 17 16 17 3 11 3 11 2 11 2 11 2 10 2 10 3 9 3 9 18 28 18 28 19 29 19 29 6 30 6 30 6 31 6 126.445 -59.6293 61.2436 -60.9226 -179.367 154.6914 -27.6186 73.553 -48.7549 -166.8262 2.799 -175.5647 59.0393 -63.3534 177.7604 124.1902 -112.1789 3.2184 -60.2641 63.3668 178.7641 1.0811 -179.566 -174.4086 4.9444 -0.1142 -179.8176 0.0539 -179.8513 -1.5462 178.9395 179.1135 -0.4008 0.5821 -176.0734 179.8742 3.2188 15.0525 -164.2977 -164.2603 16.3896 140.0234 -41.5345 15.9864 -165.5715 -101.9702 76.4719 -177.0926 1.1824 2.3964 -179.3286 178.5923 0.7577 -4.5294 177.636 -4.5053 173.0543 -178.6709 -1.1112 4.6084 -173.8042 178.5599 0.1472 178.2531 -1.8368 -0.2499 179.6601 -178.3007 1.6283 0.1942 -179.8768 0.2193 179.9086 -179.6916 -0.0022 -0.0998 179.8008 179.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908023 0.000000 2.734134 4.832753 0.000000 6.465366 5.743509 5.402846 0.000000 6.391747 5.175670 5.882228 2.283636 0.000000 10.154497 7.837629 10.328495 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AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926097 0.000000 2.788480 4.909647 0.000000 6.490162 6.054651 5.165077 0.000000 6.527114 5.100818 6.159636 2.324274 0.000000 10.784430 8.566132 10.852361 6.595821 5.165284 0.000000 4.251391 3.676896 3.755510 2.431432 2.464555 7.202345 0.000000 7.984334 6.510833 7.437204 2.830320 1.467469 4.389516 3.843218 0.000000 3.764116 4.228950 2.478146 2.834931 3.716273 8.476895 1.416428 4.968160 0.000000 3.732827 2.361560 4.221291 3.707106 2.929828 7.158694 1.409934 4.389154 2.445031 0.000000 1.404614 2.514487 2.396953 5.109348 5.168612 9.535661 2.851826 6.616300 2.471112 2.463320 0.000000 2.437117 1.398830 3.703831 4.878516 4.339346 8.398851 2.456418 5.802311 2.836217 1.417135 1.425307 0.000000 2.486438 3.781337 1.403875 4.237916 4.893195 9.546864 2.444664 6.240204 1.406639 2.819970 1.433125 2.455999 0.000000 5.754150 4.929118 4.963723 1.274117 1.389633 6.213678 1.504852 2.495542 2.486351 2.568943 4.355022 3.860720 3.791832 0.000000 8.795668 6.964475 8.514198 3.997999 2.499309 2.866334 4.814946 1.523496 6.050047 5.082980 7.454545 6.471738 7.249327 3.614030 0.000000 10.051564 8.065924 9.844777 5.262059 3.718716 2.450194 6.130032 2.559030 7.378774 6.322026 8.735602 7.691603 8.574219 4.923226 1.416072 0.000000 8.568559 6.667903 8.429837 4.265607 2.989611 2.452025 4.825742 2.566760 6.051855 4.950848 7.261450 6.250400 7.152247 3.844618 1.417614 2.422178 0.000000 10.937308 8.766724 10.893108 6.401670 4.870778 1.366311 7.166752 3.849349 8.449674 7.219353 9.654540 8.533826 9.593101 6.046834 2.443212 1.413862 2.763969 0.000000 9.646812 7.552290 9.684263 5.642687 4.359371 1.368454 6.132604 3.851895 7.365335 6.102717 8.397806 7.313914 8.397196 5.239882 2.441397 2.761075 1.412143 2.326400 0.000000 1.480591 4.066663 2.917922 7.215365 7.559076 11.639623 5.178479 8.988223 4.471091 4.821102 2.468162 3.598417 3.122151 6.646550 9.754419 11.071959 9.388607 11.905061 10.421526 0.000000 2.815101 1.474403 5.316001 7.302426 6.515473 9.705221 4.919356 7.924056 5.221833 3.703580 3.052472 2.502705 4.461553 6.251089 8.306355 9.414699 7.875318 10.023845 8.653163 3.602482 0.000000 4.251264 6.207273 1.467891 4.991668 6.454170 11.201850 4.275823 7.552305 2.861625 5.111548 3.739711 4.906293 2.452801 5.143352 8.738301 10.052677 8.754352 11.167479 10.060877 4.283881 6.735309 0.000000 8.453223 6.976347 7.924424 3.503363 2.125664 4.877320 4.439198 1.107860 5.517424 4.944450 7.125550 6.315768 6.759492 3.175724 2.165253 2.651055 3.457020 4.056450 4.600282 9.558114 8.432839 8.005698 0.000000 8.238558 7.094144 7.322564 2.290297 2.059416 4.875316 3.990374 1.107697 4.882894 4.828064 6.841490 6.217654 6.247632 2.494385 2.175239 3.169890 2.997996 4.395621 4.276198 9.127659 8.469940 7.238414 1.782672 0.000000 4.675921 5.318978 2.784655 2.452777 3.978422 8.708136 2.151621 5.005058 1.092892 3.417646 3.476394 3.928298 2.196904 2.622461 6.186521 7.497746 6.275708 8.620759 7.623656 5.225463 6.302012 2.570937 5.533744 4.688001 0.000000 4.574057 2.487868 5.312823 4.099565 2.696354 6.350647 2.207256 4.054303 3.457323 1.094762 3.427249 2.138962 3.912638 2.860486 4.493424 5.638550 4.323184 6.433773 5.364768 5.684075 3.885259 6.192720 4.598972 4.698266 4.344899 0.000000 6.231028 4.456057 6.295777 3.230910 1.020333 5.233527 2.613528 2.149498 3.983695 2.569607 4.952532 3.921119 4.954278 2.092349 2.838141 3.907025 3.247868 4.962526 4.480242 7.370436 5.900302 6.792254 2.554810 2.984865 4.474419 2.053110 0.000000 10.455589 8.547293 10.167989 5.551743 4.046837 3.426062 6.511364 2.785381 7.713964 6.769960 9.145216 8.141777 8.932295 5.262968 2.189656 1.096264 3.429184 2.178111 3.856413 11.548057 9.948618 10.308804 2.428352 3.366285 7.776574 6.136666 4.234515 0.000000 7.721857 6.000612 7.538095 3.700060 2.746943 3.429875 4.081525 2.791338 5.234657 4.243770 6.417984 5.489209 6.286362 3.262829 2.186612 3.425740 1.095021 3.858287 2.180390 8.448914 7.149338 7.891661 3.834920 3.062129 5.489914 3.752303 3.069779 4.354378 0.000000 11.930867 9.695449 11.917667 7.380340 5.830013 2.089999 8.179697 4.742253 9.467976 8.211398 10.661219 9.516593 10.615390 7.044533 3.443265 2.186839 3.859667 1.096104 3.303486 12.936124 10.953526 12.179186 4.765143 5.277140 9.626297 7.397090 5.881571 2.519069 4.953559 0.000000 9.735476 7.650462 9.872730 6.171444 5.054666 2.090637 6.502199 4.747474 7.676254 6.387212 8.546056 7.480215 8.611091 5.771942 3.441963 3.856679 2.185007 3.302255 1.096044 10.392798 8.610815 10.307429 5.583024 5.098553 7.977796 5.669654 5.144137 4.951506 2.523818 4.172792 0.000000 2.133251 4.846593 2.236543 6.990383 7.662312 11.931601 5.207229 9.042368 4.239952 5.147230 2.778365 4.108648 2.896081 6.602112 9.910426 11.259177 9.594966 12.156590 10.696128 1.101172 4.594360 3.428211 9.612817 9.054959 4.799547 6.118503 7.609720 11.703307 8.631744 13.201748 10.700106 0.000000 2.134629 3.994735 3.504021 7.231460 7.530756 11.230935 5.233160 8.936320 4.673311 4.797375 2.774583 3.634701 3.483482 6.654785 9.555280 10.888781 9.036278 11.616643 9.972804 1.108011 3.403043 4.812057 9.606797 9.078068 5.450196 5.564097 7.348287 11.459084 8.056530 12.663676 9.837787 1.812185 0.000000 2.059971 4.590817 3.781493 8.251003 8.495149 12.556571 6.151727 9.942176 5.474710 5.689353 3.340609 4.372029 4.096740 7.639991 10.704765 11.993042 10.353139 12.817517 11.359865 1.100601 3.864858 5.099621 10.464597 10.129956 6.232337 6.492465 8.234284 12.449234 9.436644 13.831186 11.321602 1.811167 1.809452 0.000000 2.392268 2.134353 5.132871 7.786181 7.128344 10.651431 5.363552 8.568802 5.456160 4.261833 3.073589 2.919509 4.494551 6.775252 9.088381 10.197951 8.761558 10.891226 9.613581 3.209021 1.100471 6.587734 9.000720 9.085989 6.512391 4.599819 6.528573 10.656662 8.036496 11.811821 9.624139 4.233601 3.296720 3.220174 0.000000 2.837631 2.137576 5.133314 7.277247 6.734894 9.774858 4.995924 8.131875 5.172790 3.921535 3.072516 2.757074 4.371040 6.332927 8.465634 9.649192 7.887873 10.208500 8.632036 3.201450 1.106952 6.533718 8.759708 8.576742 6.204799 4.197946 6.241406 10.266204 7.060480 11.183789 8.478149 4.181963 2.690900 3.568296 1.804202 0.000000 3.896254 2.045774 6.404515 7.998410 6.949065 9.652932 5.661936 8.290243 6.142298 4.337065 4.100564 3.339992 5.494732 6.878604 8.513850 9.521401 8.041513 10.014687 8.677258 4.643357 1.101309 7.812455 8.773719 8.936611 7.229799 4.254161 6.230290 10.077024 7.404161 10.891592 8.595113 5.664223 4.372200 4.800824 1.814395 1.805985 0.000000 4.706396 6.406409 2.130814 4.657076 6.108636 11.038604 4.156214 7.127220 2.830951 5.109146 4.069387 5.083598 2.754276 4.851948 8.428324 9.674319 8.621640 10.871175 9.982190 5.024634 7.111383 1.106146 7.450528 6.805559 2.378705 6.153807 6.475744 9.820521 7.856099 11.839955 10.343113 4.275382 5.628553 5.803433 6.952943 7.060069 8.155417 0.000000 4.820763 6.511840 2.135238 4.571038 6.283809 10.767143 4.224396 7.286798 2.858022 5.197654 4.139101 5.170037 2.790188 4.909992 8.397088 9.739936 8.321023 10.801364 9.592760 4.739950 7.075104 1.106468 7.848351 6.859327 2.343597 6.235692 6.742654 10.061650 7.420958 11.831844 9.788484 3.897365 5.040243 5.659731 7.079069 6.749875 8.129605 1.808416 0.000000 4.654979 6.955337 2.049576 6.065812 7.548559 12.289845 5.343966 8.645200 3.934196 6.093914 4.444182 5.731882 3.328289 6.242749 9.837682 11.150790 9.840312 12.266560 11.135774 4.439579 7.316795 1.099823 9.077952 8.315165 3.664357 7.185303 7.865139 11.396040 8.961619 13.278727 11.353827 3.440794 5.057769 5.092862 7.045837 7.080911 8.413451 1.806138 1.806313 0.000000 0.5276849 0.1143582 0.0989452 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= 246 246 246 246 247 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 11561 LenP2D= 36055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.22463334492 -1029.21250164853 0.012131696382 -1029.40485614509 -0.192354496557 -1029.46783829884 -0.062982153745 -1029.52493348789 -0.057095189055 -1029.52905100914 -0.004117521246 -1029.52953343688 -0.000482427744 -1029.52968759419 -0.000154157314 -1029.52969418916 -0.000006594961 -1029.52982882950 -0.000134640344 -1029.52983218522 -0.000003355717 -1029.52983056206 0.000001623151 -1029.52983260679 -0.000002044722 -1029.52983266165 -0.000000054863 -1029.52983266477 -0.000000003119 -1029.52983266485 -0.000000000080 -1029.52983266488 -0.000000000030 -1029.52983266 17 1.025714157202e+03 -5.859192247956e+03 2.076501338735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 1.64214707e+00 -1.20786418e+00 -4.97854176e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004053467 -0.007378900 -0.003055011 -0.000847659 0.007914328 -0.005518374 0.010217997 -0.006060008 -0.000647591 -0.017629324 -0.009983661 0.068419978 -0.007156668 -0.000977560 0.005961458 -0.007241649 0.010190275 -0.000151079 -0.016446132 -0.004291329 0.002605632 0.000117170 -0.012424078 0.004306002 0.004578891 -0.003963112 0.006103096 0.003485937 -0.001292306 -0.001584621 -0.013937593 0.000084162 -0.003853942 -0.017533867 -0.006852925 0.004484043 -0.005551570 0.009320069 -0.003157724 0.015912522 0.003962124 -0.065224705 0.002389300 -0.013608192 -0.002071438 -0.004387710 0.003371375 -0.003444585 0.004099586 0.004756069 0.010590639 -0.003651005 0.003061617 -0.003707371 0.000025571 0.003830906 0.002700228 0.013686925 -0.003974024 -0.007677181 -0.003738573 0.008598489 -0.012002995 0.012783163 0.001323759 -0.003330760 0.001743289 0.004690908 0.001698965 0.006007041 0.005944614 -0.008472553 -0.001041188 -0.002695762 0.002395989 -0.001704783 0.002414777 -0.001148849 0.006557414 0.000368313 -0.003662875 -0.000857349 -0.004465767 -0.004977713 -0.000237609 -0.000272750 0.000734764 -0.000171499 0.000196328 0.000021863 -0.000181676 -0.000417346 -0.000319149 0.002592351 0.000664513 0.003250434 -0.000624909 0.007336228 0.007269975 0.007763916 0.003154732 0.004727232 0.003755546 0.002906668 -0.002139293 0.006708141 0.004430764 0.001751008 0.005939015 0.005262829 -0.002549070 -0.004491496 -0.006876049 -0.000407128 -0.003808537 -0.001411324 0.007112807 -0.001176448 -0.006838754 0.004969895 0.068419978 0.010587011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.55091836435 -1029.55096191500 -0.000043550644 -1029.55096258708 -0.000000672087 -1029.55109793177 -0.000135344687 -1029.55110050789 -0.000002576121 -1029.55109878626 0.000001721631 -1029.55110087139 -0.000002085130 -1029.55110094470 -0.000000073303 -1029.55110094526 -0.000000000560 -1029.55110094544 -0.000000000187 -1029.55110094552 -0.000000000080 -1029.55110095 11 1.024698762530e+03 -5.783944707946e+03 2.039400414477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804174 -18.792127 -18.790325 -18.734962 -14.033522 -13.999389 -10.005890 -9.976341 -9.974750 -9.970992 -9.957735 -9.947069 -9.945342 -9.945022 -9.939046 -9.938436 -9.938091 -9.927248 -9.920306 -9.917729 -9.913914 -9.908586 -0.984290 -0.970078 -0.953401 -0.948283 -0.865452 -0.850577 -0.786817 -0.749147 -0.706770 -0.697971 -0.694764 -0.659635 -0.656139 -0.632000 -0.622061 -0.577224 -0.572238 -0.552944 -0.546003 -0.536065 -0.501202 -0.475080 -0.470394 -0.460166 -0.455870 -0.440988 -0.435578 -0.425457 -0.423444 -0.413718 -0.411048 -0.402973 -0.398024 -0.392254 -0.388965 -0.385252 -0.382802 -0.373727 -0.364588 -0.357599 -0.350048 -0.347451 -0.339634 -0.333873 -0.320448 -0.310296 -0.304432 -0.289407 -0.282141 -0.264632 -0.257126 -0.243781 -0.237101 -0.223544 -0.208869 -0.202879 -0.198651 -0.194703 -0.072637 -0.063853 -0.053367 -0.032512 0.011335 0.013594 0.042412 0.051311 0.056415 0.073595 0.085187 0.089723 0.093656 0.099005 0.106540 0.108636 0.124681 0.130131 0.137281 0.140828 0.145350 0.150419 0.154529 0.159092 0.160498 0.162471 0.163923 0.166308 0.176111 0.177997 0.184468 0.187969 0.193519 0.201664 0.204966 0.211064 0.225761 0.229695 0.230893 0.244975 0.250416 0.252109 0.256148 0.266286 0.273247 0.275185 0.278265 0.281505 0.288213 0.291833 0.294503 0.303675 0.308308 0.309654 0.314492 0.323007 0.329611 0.330331 0.339192 0.345810 0.351920 0.356973 0.360189 0.366762 0.371048 0.377109 0.384985 0.396232 0.402406 0.408412 0.416467 0.419874 0.421716 0.427288 0.432074 0.435089 0.446012 0.451616 0.454595 0.476424 0.485173 0.487450 0.499296 0.520368 0.532330 0.542406 0.569045 0.585273 0.590705 0.599310 0.610813 0.617340 0.629246 0.631709 0.646534 0.648785 0.663340 0.671179 0.705383 0.722586 0.734908 0.754361 0.766612 0.775038 0.794277 0.799624 0.812892 0.827961 0.835525 0.842636 0.852201 0.855548 0.880715 0.897252 0.902609 0.907917 0.919443 0.943297 0.945685 0.952453 0.967478 0.984694 1.002265 1.020148 1.026941 1.042328 1.047097 1.067080 1.071783 1.080330 1.093922 1.112622 1.114743 1.125038 1.141136 1.150697 1.158113 1.170576 1.174364 1.177498 1.217786 1.234665 1.259192 1.270858 1.287880 1.333159 1.359351 1.422631 1.440788 1.484884 1.702822 1.725263 1.750403 1.811951 22.265821 22.323740 22.500049 22.509069 22.511274 22.512847 22.529689 22.541666 22.576785 22.610763 22.623574 22.668742 22.678033 22.707289 22.719276 22.793519 31.491724 31.507449 41.535625 41.548627 41.561878 41.571670 29.116483 29.116812 29.117362 29.117768 22.045478 22.046817 15.956754 15.955473 15.955977 15.955488 15.958250 15.957207 15.958624 15.958421 15.955727 15.955849 15.955593 15.953345 15.954128 15.953891 15.953123 15.952591 2.460903 2.528483 2.647162 2.426537 1.825478 2.100925 1.611841 1.709491 1.728327 1.744214 1.659148 1.629313 1.629277 1.689464 1.656453 1.610687 1.668407 1.592305 1.599953 1.609089 1.512731 1.380980 1.595963 1.465977 1.392353 1.564331 1.519471 1.195938 1.339126 1.243401 1.483551 1.376279 1.224875 1.310901 1.247167 1.372923 1.282210 1.489435 1.338669 1.247296 1.558566 1.330702 1.466007 1.776800 1.430719 1.782774 1.864607 2.075904 2.091229 1.674188 1.431977 1.162583 2.238798 1.982389 2.333520 1.874031 1.773611 1.938780 1.801564 1.658834 1.416768 1.703948 2.058695 2.092228 1.875107 1.646826 1.782302 1.790488 1.195948 1.388961 1.294214 1.332402 1.727584 1.672675 1.405153 1.373736 1.448020 1.450432 1.596816 1.416946 1.435318 1.335546 1.379816 1.438865 1.572159 1.470076 1.425784 1.118362 1.078610 1.274095 1.791181 1.945363 1.227522 1.357022 2.021165 1.377923 1.283102 1.705192 1.533602 1.347902 1.642798 1.762674 1.257380 1.377544 1.458493 1.286969 1.428546 2.037704 1.861703 1.876751 2.146248 1.776404 2.019567 1.484011 1.789050 1.907580 1.618261 1.565368 1.703037 1.823203 1.732149 1.814841 2.043405 1.549015 2.044341 1.628114 1.958624 2.198275 2.268092 1.729199 2.422935 2.188402 1.857148 2.528263 2.303460 1.902095 1.748076 2.603451 2.200312 1.755535 2.200339 2.060357 1.844641 2.219409 2.591251 2.910040 2.748696 2.445378 2.866246 2.442716 2.105783 2.168630 2.044392 2.402146 2.204235 2.095798 2.245251 2.420491 2.571365 2.575197 2.645305 2.429043 2.631299 2.495349 2.785297 2.772088 2.728389 2.718432 2.833863 2.625643 2.751005 2.752422 2.813409 2.891930 2.768234 2.711540 2.722120 2.745911 2.889346 2.788280 2.830098 2.903060 2.662172 2.657172 2.730733 2.760159 2.803032 2.744803 2.716604 2.714337 2.875539 2.854957 2.769056 2.775940 2.905893 2.822205 2.611964 2.740828 2.960566 3.019256 2.850167 2.988608 3.064979 2.819470 2.786408 2.943097 3.556646 3.556337 5.142816 5.427656 5.379614 5.453989 57.409326 57.408629 57.393026 57.405583 57.400509 57.397681 57.391670 57.406467 57.408897 57.402250 57.390955 57.397931 57.392260 57.391691 57.391980 57.385580 80.074026 80.070256 105.842996 105.841747 105.844002 105.840250 1.024698762530D+03 PT8916.200S Thu Nov 2 22:18:18 2017 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293791 -0.258899 -0.287319 -0.236071 -0.357675 -0.000381 0.419914 -0.560531 -0.588362 -0.590322 0.028055 0.262141 0.314564 0.099799 0.512696 -0.367546 -0.305308 -0.329364 -0.350298 -0.534038 -0.505461 -0.534738 0.226148 0.256643 0.270231 0.281318 0.317632 0.237768 0.282291 0.238706 0.241863 0.272557 0.210954 0.227095 0.251513 0.218927 0.222468 0.232286 0.233106 0.241429 0.00000 -13.99939 -10.00589 -9.97634 -9.97475 -9.97099 -9.95774 -9.94707 -9.94534 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85943 0.93979 0.91282 0.97815 1.32421 1.12858 0.18559 0.45800 0.37176 1.13231 0.85941 0.94194 0.90083 1.15578 1.08494 1.19346 0.33480 0.27907 0.40313 1.13231 0.85938 0.94207 0.90759 1.14227 1.09014 1.20008 0.36500 0.27867 0.37319 1.13251 0.85921 0.97067 0.86414 1.29159 1.03467 1.05187 0.45176 0.33145 0.29929 1.15915 0.83116 0.82124 0.72027 0.95218 1.12308 1.03750 0.12290 0.40128 0.23337 1.15982 0.83031 0.89551 0.74408 1.00195 1.05402 0.85141 0.10630 0.19872 0.16524 1.17433 0.81385 0.74946 0.47713 0.89527 0.87218 0.84693 -0.09019 -0.13086 0.01035 1.17424 0.81420 0.72645 0.69822 0.77431 0.90899 0.98124 0.05127 0.12438 0.24035 1.17426 0.81398 0.74012 0.59260 0.89538 0.89615 0.86120 0.12632 0.23016 0.22674 1.17429 0.81399 0.74199 0.58404 0.90833 0.88466 0.84872 0.20658 0.14782 0.21100 1.17434 0.81396 0.75824 0.34771 0.77721 0.89229 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0.51368 0.25277 0.51188 0.23890 0.51631 0.24342 0.51621 0.24360 0.50800 0.22164 0.51266 0.28172 0.51423 0.25426 0.51062 0.23517 0.51333 0.28113 0.51394 0.25735 0.51097 0.25508 0.51144 0.25862 0.51306 0.24508 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290653 -0.285675 -0.290698 -0.287153 -0.402121 -0.007366 0.381548 -0.493654 -0.556912 -0.521417 0.060228 0.238239 0.295244 0.156877 0.495668 -0.368667 -0.321222 -0.324817 -0.333657 -0.521724 -0.498386 -0.532507 0.229361 0.275167 0.289403 0.235398 0.314554 0.233549 0.249220 0.240267 0.240191 0.270366 0.205616 0.231511 0.254214 0.205548 0.228710 0.233951 0.229935 0.241862 0.00000 1.62621315e+00 -2.10326382e-01 -1.29641363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1334 -0.5346 -0.3295 4.1809 -122.5798 -125.5482 -130.0055 15.5701 18.2731 -0.4672 3.4647 0.4963 -3.9610 15.5701 18.2731 -0.4672 171.8744 37.2741 1.6143 84.7960 -63.3411 -9.7267 4.0873 18.7608 6.6895 -45.5201 -10956.6990 -1906.4297 -895.7115 1352.8532 478.5395 582.8054 307.2389 43.3178 348.0624 -2235.6921 -1926.5600 -431.0028 0.7133 57.1484 147.5760 0 -1029.5511009 8.843E-9 1.595E-5 2.5759514,0.3689715,-2.9449229,11.5760006,13.5855786,-0.3473587 C01 [X(C16H18N2O4)] 1.6262131 -0.2103264 -0.1296414 @ -0.000028591 0.000036374 0.000006556 0.000007311 0.000007848 -0.000004332 0.000025522 -0.000000349 0.000027600 -0.000008910 0.000004128 0.000017569 -0.000030170 -0.000012997 -0.000012834 -0.000027737 -0.000024948 -0.000006836 0.000004559 -0.000026934 0.000037173 0.000034133 0.000013951 -0.000006177 -0.000011379 0.000002688 -0.000014513 -0.000002948 0.000032021 -0.000003427 0.000043639 -0.000025104 0.000006918 -0.000003671 -0.000011524 -0.000001281 -0.000039327 0.000026169 -0.000018557 0.000026731 0.000015214 -0.000046780 -0.000018290 -0.000004061 0.000018494 0.000023523 -0.000028370 0.000010605 -0.000018617 0.000019389 -0.000014423 0.000011334 0.000031679 -0.000012003 0.000034195 -0.000022785 0.000014929 0.000006545 -0.000015230 0.000003586 -0.000011930 0.000003942 0.000014596 -0.000004168 -0.000020641 -0.000010610 0.000001703 0.000010596 -0.000012518 -0.000018178 -0.000013591 0.000006370 0.000005814 0.000007287 -0.000001150 -0.000009230 -0.000018997 -0.000009637 0.000023134 -0.000001352 0.000005705 -0.000006097 0.000004798 0.000003413 -0.000002867 -0.000005280 0.000010030 -0.000002690 -0.000011330 0.000001234 -0.000004445 0.000001153 -0.000005851 -0.000003324 0.000008506 -0.000000807 0.000000015 0.000006422 -0.000007780 -0.000004133 -0.000002350 0.000004188 -0.000001843 0.000002589 0.000002890 0.000001988 -0.000000052 -0.000001249 -0.000002739 0.000002416 0.000005129 0.000000693 0.000005764 0.000000757 0.000008756 -0.000000468 -0.000003468 0.000001691 0.000003427 -0.000003509 284.1821999999998 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000199083 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3779.inp" -scrdir="/scratch/" chk=000199083-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 000199083 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000033 0.082064 0.023613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.007813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.2944956409 256 600 256 80 80 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926098 0.000000 2.788480 4.909648 0.000000 6.490163 6.054651 5.165077 0.000000 6.527114 5.100818 6.159635 2.324273 0.000000 10.784430 8.566132 10.852360 6.595820 5.165284 0.000000 4.251392 3.676897 3.755510 2.431431 2.464553 7.202344 0.000000 7.984334 6.510832 7.437203 2.830319 1.467468 4.389515 3.843217 0.000000 3.764116 4.228950 2.478146 2.834931 3.716273 8.476894 1.416428 4.968159 0.000000 3.732827 2.361560 4.221290 3.707106 2.929828 7.158694 1.409934 4.389154 2.445030 0.000000 1.404614 2.514488 2.396953 5.109348 5.168612 9.535661 2.851827 6.616300 2.471112 2.463320 0.000000 2.437118 1.398830 3.703831 4.878516 4.339346 8.398851 2.456419 5.802311 2.836217 1.417135 1.425308 0.000000 2.486438 3.781338 1.403875 4.237916 4.893195 9.546864 2.444664 6.240204 1.406639 2.819970 1.433125 2.455999 0.000000 5.754150 4.929117 4.963723 1.274117 1.389632 6.213677 1.504851 2.495541 2.486351 2.568942 4.355023 3.860720 3.791833 0.000000 8.795668 6.964475 8.514197 3.997999 2.499309 2.866333 4.814945 1.523496 6.050047 5.082980 7.454545 6.471739 7.249328 3.614030 0.000000 10.051565 8.065924 9.844776 5.262058 3.718717 2.450194 6.130032 2.559030 7.378774 6.322026 8.735603 7.691603 8.574219 4.923226 1.416072 0.000000 8.568559 6.667904 8.429837 4.265607 2.989611 2.452024 4.825742 2.566760 6.051855 4.950848 7.261451 6.250400 7.152247 3.844617 1.417614 2.422178 0.000000 10.937309 8.766724 10.893107 6.401670 4.870779 1.366311 7.166751 3.849349 8.449674 7.219353 9.654541 8.533826 9.593101 6.046834 2.443213 1.413862 2.763969 0.000000 9.646812 7.552290 9.684263 5.642686 4.359371 1.368453 6.132604 3.851895 7.365335 6.102717 8.397807 7.313914 8.397196 5.239882 2.441398 2.761075 1.412143 2.326400 0.000000 1.480590 4.066663 2.917922 7.215365 7.559075 11.639623 5.178479 8.988222 4.471090 4.821101 2.468162 3.598416 3.122150 6.646549 9.754419 11.071959 9.388607 11.905060 10.421525 0.000000 2.815101 1.474403 5.316000 7.302425 6.515473 9.705221 4.919355 7.924055 5.221832 3.703580 3.052471 2.502704 4.461553 6.251089 8.306354 9.414699 7.875318 10.023845 8.653163 3.602481 0.000000 4.251263 6.207273 1.467890 4.991668 6.454168 11.201849 4.275822 7.552304 2.861625 5.111548 3.739710 4.906292 2.452801 5.143351 8.738300 10.052677 8.754351 11.167478 10.060877 4.283881 6.735308 0.000000 8.453224 6.976347 7.924424 3.503363 2.125664 4.877320 4.439197 1.107861 5.517423 4.944450 7.125550 6.315768 6.759492 3.175724 2.165253 2.651055 3.457020 4.056451 4.600282 9.558114 8.432839 8.005697 0.000000 8.238558 7.094144 7.322564 2.290298 2.059416 4.875315 3.990374 1.107697 4.882895 4.828065 6.841491 6.217655 6.247632 2.494385 2.175239 3.169889 2.997996 4.395621 4.276198 9.127658 8.469939 7.238414 1.782672 0.000000 4.675921 5.318978 2.784655 2.452778 3.978421 8.708136 2.151621 5.005058 1.092893 3.417646 3.476394 3.928298 2.196904 2.622462 6.186522 7.497746 6.275708 8.620760 7.623656 5.225463 6.302011 2.570936 5.533744 4.688001 0.000000 4.574058 2.487868 5.312823 4.099565 2.696353 6.350647 2.207256 4.054303 3.457322 1.094763 3.427250 2.138963 3.912638 2.860485 4.493424 5.638549 4.323184 6.433773 5.364769 5.684075 3.885259 6.192720 4.598972 4.698266 4.344900 0.000000 6.231028 4.456057 6.295777 3.230910 1.020333 5.233527 2.613527 2.149498 3.983695 2.569607 4.952532 3.921119 4.954279 2.092348 2.838141 3.907025 3.247869 4.962527 4.480242 7.370435 5.900302 6.792253 2.554810 2.984865 4.474419 2.053109 0.000000 10.455590 8.547293 10.167989 5.551743 4.046837 3.426062 6.511364 2.785381 7.713963 6.769961 9.145216 8.141777 8.932295 5.262968 2.189656 1.096264 3.429183 2.178111 3.856413 11.548056 9.948618 10.308803 2.428352 3.366284 7.776574 6.136666 4.234515 0.000000 7.721858 6.000612 7.538095 3.700060 2.746943 3.429875 4.081525 2.791338 5.234657 4.243770 6.417984 5.489209 6.286363 3.262828 2.186611 3.425740 1.095020 3.858287 2.180390 8.448914 7.149337 7.891661 3.834920 3.062129 5.489915 3.752303 3.069779 4.354377 0.000000 11.930868 9.695449 11.917667 7.380340 5.830014 2.089999 8.179697 4.742254 9.467976 8.211398 10.661220 9.516593 10.615390 7.044533 3.443265 2.186839 3.859667 1.096105 3.303486 12.936124 10.953526 12.179186 4.765143 5.277140 9.626297 7.397090 5.881572 2.519069 4.953559 0.000000 9.735476 7.650462 9.872730 6.171444 5.054667 2.090637 6.502199 4.747474 7.676254 6.387212 8.546057 7.480215 8.611092 5.771942 3.441963 3.856680 2.185008 3.302254 1.096044 10.392798 8.610815 10.307428 5.583024 5.098553 7.977796 5.669654 5.144138 4.951507 2.523818 4.172792 0.000000 2.133251 4.846593 2.236543 6.990383 7.662311 11.931601 5.207230 9.042368 4.239952 5.147230 2.778365 4.108648 2.896081 6.602112 9.910426 11.259178 9.594966 12.156590 10.696129 1.101172 4.594360 3.428212 9.612817 9.054959 4.799547 6.118503 7.609720 11.703308 8.631744 13.201748 10.700107 0.000000 2.134629 3.994735 3.504022 7.231460 7.530756 11.230935 5.233161 8.936320 4.673311 4.797374 2.774583 3.634701 3.483482 6.654785 9.555280 10.888782 9.036278 11.616643 9.972804 1.108011 3.403042 4.812057 9.606797 9.078068 5.450196 5.564097 7.348286 11.459084 8.056531 12.663676 9.837787 1.812185 0.000000 2.059971 4.590817 3.781494 8.251003 8.495149 12.556571 6.151728 9.942175 5.474710 5.689353 3.340609 4.372029 4.096740 7.639992 10.704765 11.993043 10.353139 12.817517 11.359865 1.100602 3.864858 5.099621 10.464597 10.129957 6.232337 6.492465 8.234284 12.449235 9.436645 13.831186 11.321603 1.811167 1.809452 0.000000 2.392268 2.134353 5.132871 7.786180 7.128343 10.651430 5.363552 8.568801 5.456160 4.261832 3.073589 2.919508 4.494550 6.775252 9.088381 10.197950 8.761558 10.891226 9.613581 3.209021 1.100471 6.587733 9.000720 9.085989 6.512391 4.599819 6.528573 10.656662 8.036495 11.811821 9.624138 4.233601 3.296719 3.220174 0.000000 2.837631 2.137576 5.133314 7.277247 6.734894 9.774858 4.995925 8.131875 5.172790 3.921535 3.072517 2.757074 4.371040 6.332927 8.465634 9.649192 7.887873 10.208500 8.632037 3.201449 1.106952 6.533718 8.759708 8.576742 6.204799 4.197947 6.241406 10.266204 7.060480 11.183789 8.478149 4.181963 2.690900 3.568296 1.804201 0.000000 3.896254 2.045774 6.404514 7.998409 6.949064 9.652932 5.661936 8.290242 6.142297 4.337065 4.100563 3.339991 5.494731 6.878603 8.513849 9.521401 8.041513 10.014687 8.677258 4.643356 1.101309 7.812454 8.773718 8.936611 7.229799 4.254161 6.230290 10.077024 7.404161 10.891592 8.595113 5.664223 4.372199 4.800823 1.814394 1.805984 0.000000 4.706396 6.406410 2.130813 4.657077 6.108636 11.038604 4.156214 7.127220 2.830951 5.109145 4.069387 5.083598 2.754276 4.851949 8.428325 9.674319 8.621640 10.871176 9.982190 5.024633 7.111382 1.106145 7.450528 6.805560 2.378705 6.153807 6.475744 9.820521 7.856099 11.839956 10.343114 4.275382 5.628553 5.803433 6.952943 7.060069 8.155416 0.000000 4.820763 6.511840 2.135237 4.571039 6.283809 10.767143 4.224396 7.286798 2.858023 5.197654 4.139101 5.170037 2.790188 4.909993 8.397089 9.739937 8.321023 10.801365 9.592761 4.739950 7.075103 1.106468 7.848351 6.859328 2.343597 6.235693 6.742654 10.061651 7.420958 11.831845 9.788485 3.897365 5.040243 5.659731 7.079068 6.749875 8.129604 1.808416 0.000000 4.654979 6.955338 2.049576 6.065812 7.548558 12.289844 5.343966 8.645200 3.934196 6.093914 4.444182 5.731882 3.328289 6.242749 9.837682 11.150789 9.840312 12.266560 11.135774 4.439579 7.316795 1.099824 9.077952 8.315165 3.664356 7.185303 7.865138 11.396040 8.961619 13.278727 11.353827 3.440795 5.057769 5.092862 7.045838 7.080912 8.413450 1.806137 1.806313 0.000000 C16H18N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,20,16,17,18,19,10,9,8,15,7,12,13,11,14,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s7;s1;s2s10s11;s3s9s11;s4s5s7;s8;s15;s15;s6s16;s6s17;s1;s2;s3;s8;s8;s9;s10;s5;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5276850 0.1143582 0.0989452 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 11561 LenP2D= 36055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.25292117493 -1029.16349653156 0.089424643372 -1029.40639899188 -0.242902460319 -1029.47269792962 -0.066298937735 -1029.54351798274 -0.070820053118 -1029.54982176291 -0.006303780179 -1029.55082188266 -0.001000119746 -1029.55104985418 -0.000227971520 -1029.55106485811 -0.000015003934 -1029.55116389110 -0.000099032989 -1029.55116666383 -0.000002772730 -1029.55116445400 0.000002209836 -1029.55116750193 -0.000003047930 -1029.55116761290 -0.000000110969 -1029.55116761870 -0.000000005807 -1029.55116761882 -0.000000000118 -1029.55116761885 -0.000000000024 -1029.55116761884 0.000000000005 -1029.55116762 18 1.024698469356e+03 -5.783944336561e+03 2.039400203946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 402652524 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= 690000000 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= 1.41D-14 1.00D-09 XBig12= 5.45D+02 1.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.98D+02 2.98D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.62D-01 6.27D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.39D-04 2.75D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.01D-08 2.85D-05. 10 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.40D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.30D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.579 -6.650 205.897 20.684 5.298 134.459 483.232 -21.475 405.236 44.740 -1.416 251.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4442.100S Thu Nov 2 22:36:59 2017 -18.80418 -18.79212 -18.79034 -18.73496 -14.03353 -13.99940 -10.00589 -9.97636 -9.97475 -9.97100 -9.95773 -9.94707 -9.94534 -9.94502 -9.93905 -9.93844 -9.93809 -9.92725 -9.92031 -9.91773 -9.91392 -9.90859 -0.98429 -0.97008 -0.95340 -0.94828 -0.86546 -0.85058 -0.78683 -0.74915 -0.70677 -0.69797 -0.69476 -0.65964 -0.65614 -0.63200 -0.62206 -0.57722 -0.57224 -0.55295 -0.54601 -0.53607 -0.50121 -0.47509 -0.47040 -0.46017 -0.45587 -0.44099 -0.43558 -0.42546 -0.42345 -0.41372 -0.41105 -0.40297 -0.39803 -0.39225 -0.38897 -0.38525 -0.38280 -0.37373 -0.36459 -0.35760 -0.35005 -0.34745 -0.33963 -0.33387 -0.32045 -0.31030 -0.30444 -0.28941 -0.28214 -0.26463 -0.25713 -0.24378 -0.23711 -0.22354 -0.20887 -0.20288 -0.19865 -0.19470 -0.07264 -0.06385 -0.05337 -0.03251 0.01132 0.01359 0.04241 0.05131 0.05641 0.07358 0.08518 0.08972 0.09364 0.09900 0.10654 0.10863 0.12468 0.13013 0.13726 0.14083 0.14535 0.15042 0.15453 0.15909 0.16050 0.16248 0.16392 0.16631 0.17611 0.17800 0.18447 0.18795 0.19352 0.20166 0.20498 0.21106 0.22577 0.22970 0.23089 0.24498 0.25043 0.25210 0.25615 0.26626 0.27325 0.27518 0.27826 0.28150 0.28822 0.29183 0.29450 0.30367 0.30830 0.30966 0.31450 0.32302 0.32960 0.33034 0.33918 0.34579 0.35189 0.35697 0.36020 0.36676 0.37105 0.37707 0.38496 0.39622 0.40236 0.40839 0.41646 0.41987 0.42171 0.42727 0.43209 0.43508 0.44604 0.45157 0.45460 0.47639 0.48517 0.48743 0.49930 0.52036 0.53224 0.54241 0.56904 0.58527 0.59070 0.59928 0.61083 0.61737 0.62923 0.63168 0.64662 0.64879 0.66333 0.67119 0.70542 0.72259 0.73490 0.75437 0.76661 0.77504 0.79427 0.79964 0.81288 0.82797 0.83552 0.84262 0.85221 0.85552 0.88071 0.89722 0.90261 0.90791 0.91944 0.94329 0.94568 0.95244 0.96747 0.98469 1.00227 1.02017 1.02696 1.04234 1.04710 1.06709 1.07179 1.08036 1.09393 1.11262 1.11476 1.12504 1.14113 1.15068 1.15813 1.17060 1.17438 1.17750 1.21780 1.23468 1.25919 1.27082 1.28787 1.33316 1.35934 1.42267 1.44081 1.48488 1.70282 1.72526 1.75040 1.81191 22.26581 22.32374 22.50005 22.50906 22.51127 22.51285 22.52969 22.54167 22.57678 22.61076 22.62357 22.66874 22.67803 22.70728 22.71927 22.79351 31.49172 31.50744 41.53563 41.54861 41.56188 41.57167 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290669 -0.285680 -0.290658 -0.287150 -0.402168 -0.007350 0.381488 -0.493590 -0.556785 -0.521323 0.059920 0.238315 0.295187 0.156993 0.495551 -0.368640 -0.321174 -0.324894 -0.333666 -0.521663 -0.498372 -0.532503 0.229357 0.275174 0.289373 0.235414 0.314568 0.233562 0.249229 0.240275 0.240212 0.270363 0.205594 0.231505 0.254209 0.205523 0.228717 0.233957 0.229939 0.241862 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 O O N N C C C C C C C C C C C C C C C C -0.290669 -0.285680 -0.290658 -0.287150 -0.087601 -0.007350 0.381488 0.010941 -0.267413 -0.285909 0.059920 0.238315 0.295187 0.156993 0.495551 -0.135078 -0.071945 -0.084619 -0.093455 0.185799 0.190077 0.173255 0.00000 1.63850617e+00 4.87519232e-02 -1.35150943e-01 2.96579045e+02 -6.64952225e+00 2.05897050e+02 2.06843449e+01 5.29788745e+00 1.34458736e+02 -4.0576 -0.0005 -0.0001 0.0007 5.1524 7.6711 17.3526 26.3984 28.3298 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 16.9020 26.3430 28.2777 43.9220 50.3170 69.4647 92.8554 100.9310 107.3870 138.4876 148.8571 175.5735 190.6311 205.6234 212.7135 218.5042 227.2496 256.5466 269.5686 277.3719 306.5856 321.2941 348.5265 367.6653 373.7074 430.9938 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