Gaussian 09 GINC-KIMIK2029 CBGUSER 000149110 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15339.inp" -scrdir="/scratch/" chk=000149110.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149110 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 13 18 13 5 9 23 6 11 24 6 12 13 7 8 10 9 19 20 21 22 11 14 15 25 26 27 16 28 17 29 17 30 31 32 33 34 1.3635 1.4311 1.2237 1.4817 1.4729 1.0195 1.3674 1.3789 1.0108 1.4959 1.5297 1.5042 1.3797 1.488 1.4208 1.5427 1.0956 1.0969 1.0972 1.0957 1.3991 1.4093 1.3996 1.097 1.097 1.0969 1.3994 1.0863 1.3977 1.0849 1.3932 1.0867 1.0871 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 9 6 6 11 3 3 3 6 6 12 4 4 5 6 6 8 7 7 7 9 9 19 3 3 3 8 8 21 7 7 11 4 4 10 5 5 5 25 25 26 1 1 2 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 32 32 33 1 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 23 23 11 24 24 6 12 13 12 13 13 5 7 7 8 10 10 9 19 20 19 20 20 8 21 22 21 22 22 11 14 14 10 15 15 25 26 27 26 27 27 2 5 5 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 115.4486 114.3841 110.2945 110.2183 109.7917 125.3878 124.8205 110.5664 108.0818 107.5896 112.1152 108.7594 109.6245 126.4543 108.136 125.3912 121.0722 107.7905 131.1343 110.5242 110.6161 108.8081 109.5371 109.5933 107.7078 112.2964 109.8131 108.9544 110.1227 108.7931 106.6896 106.792 134.4798 118.7283 107.4855 129.9663 122.5482 111.3364 111.3917 112.3767 107.4169 107.3492 106.6892 126.405 109.5396 124.0554 119.2599 120.7985 119.9416 117.6437 121.4216 120.9347 120.7821 119.5216 119.6963 121.0378 119.4062 119.5559 110.2412 108.1173 110.2256 108.7349 110.7171 108.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 18 13 13 13 9 9 9 23 23 23 5 5 5 23 23 23 11 11 24 24 6 6 24 24 3 3 12 12 13 13 3 3 3 6 6 6 13 13 13 3 3 6 6 12 12 4 4 5 5 6 6 6 10 10 10 6 6 8 8 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 11 11 4 4 10 10 10 10 28 28 11 11 29 29 14 14 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 5 32 33 34 6 12 13 6 12 13 8 21 22 8 21 22 5 7 5 7 10 15 10 15 4 7 4 7 4 7 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 8 10 8 10 9 19 20 9 19 20 11 14 11 14 3 21 22 3 21 22 3 21 22 4 15 4 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -0.0006 179.9746 -61.2344 -179.9744 61.291 -40.7166 -163.7748 77.922 -165.6193 71.3224 -46.9808 60.4717 -62.4139 -178.9327 -174.5853 62.5291 -53.9897 -179.1466 -0.6483 0.8145 179.3128 0.3689 -179.6806 -179.5924 0.358 -170.1322 11.6183 -49.4484 132.3022 71.943 -106.3064 67.6356 -172.4874 -52.8298 -54.4758 65.4011 -174.9413 -175.3689 -55.492 64.1656 60.2288 -119.7953 -179.9781 -0.0022 -57.0754 122.9004 -179.9079 0.6638 -1.3894 179.1822 18.174 139.6641 -102.2085 -162.5487 -41.0586 77.0687 -0.4361 179.5971 -179.786 0.2472 -46.3627 76.3483 -167.0514 -168.4886 -45.7776 70.8227 73.5491 -163.7399 -47.1396 0.0458 -179.9091 -179.9812 0.0639 179.9359 -0.0582 -0.0278 179.9781 179.997 0.0273 -0.0591 179.9712 -0.0101 -179.9911 179.984 0.003 0.0191 -179.9838 179.9889 -0.0139 0.0146 -179.9826 179.9956 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9017 LenP2D= 29905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00381 0.00576 0.00795 0.00910 0.01162 0.01390 0.01422 0.01749 0.01963 0.02011 0.02026 0.02053 0.02084 0.02106 0.02130 0.02138 0.02154 0.02201 0.02630 0.03893 0.04020 0.04687 0.05555 0.05592 0.05813 0.05857 0.06155 0.06590 0.07887 0.08488 0.08751 0.09074 0.10118 0.10326 0.10757 0.12236 0.13441 0.14794 0.15584 0.15985 0.16000 0.16000 0.16000 0.16005 0.16044 0.16089 0.16127 0.16142 0.17472 0.19007 0.21993 0.22596 0.22958 0.23426 0.24099 0.24603 0.25079 0.26665 0.27245 0.27775 0.29824 0.31045 0.32407 0.32895 0.33726 0.34015 0.34034 0.34049 0.34136 0.34195 0.34207 0.34330 0.34354 0.34431 0.34632 0.34828 0.35169 0.35216 0.35298 0.35499 0.38699 0.39422 0.39938 0.41467 0.43662 0.44429 0.45252 0.45811 0.45848 0.46193 0.47215 0.48410 0.49640 0.50250 0.94733 RFO step: Lambda=-1.34510829D-07. 1 2 0.00065584 0.00000070 0.00000079 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.62621 2.81097 2.37320 2.78566 2.80420 1.93905 2.65067 2.64590 1.92750 2.86355 2.94699 2.96133 2.63287 2.84914 2.74025 2.92483 2.09302 2.09358 2.10849 2.08798 2.72982 2.68330 2.66724 2.08137 2.08494 2.09006 2.66243 2.07124 2.66554 2.07067 2.69622 2.07089 2.07093 2.08362 2.07600 2.08350 2.01898 2.04719 1.94253 1.96849 1.89573 2.15430 2.20964 1.88209 1.89551 2.01877 1.94968 1.86670 1.85236 2.16335 1.92134 2.19830 2.12018 1.86292 2.29924 1.88672 1.93732 1.94262 1.91302 1.90934 1.87477 1.91633 1.96277 1.87457 1.90303 1.92553 1.88124 1.86906 2.33740 2.07664 1.87553 2.27504 2.13262 1.89091 1.94636 1.92306 1.91459 1.89614 1.89225 2.14641 1.97004 2.16628 2.07669 2.10466 2.10184 2.05172 2.12159 2.10987 2.11330 2.09040 2.07949 2.11538 2.08473 2.08307 1.92159 1.82870 1.91806 1.94492 1.90709 1.94242 0.02126 3.13155 -1.02145 -3.11468 1.08004 -0.66346 -2.77911 1.42458 -2.96706 1.20048 -0.87902 1.13655 -0.98566 -3.05256 -2.85485 1.30612 -0.76078 3.12945 0.00767 -0.23011 2.93130 -0.01674 3.12528 -2.93160 0.21042 -3.05941 0.05920 -0.97787 2.14073 1.04188 -2.12271 1.07062 -3.10377 -1.00155 -1.00295 1.10583 -3.07513 -3.03145 -0.92266 1.17956 0.09428 -3.07903 2.19071 -0.98260 -2.00877 1.10111 -3.09783 0.00458 0.06407 -3.11671 0.35906 2.45767 -1.73824 -2.73224 -0.63362 1.45365 -0.01464 3.14117 3.08216 -0.04521 -0.89260 1.26500 -2.95536 -3.00637 -0.84877 1.21405 1.22544 -2.90015 -0.83733 0.01933 -3.12265 -3.13397 0.00723 3.12132 -0.02110 -0.00473 3.13603 3.13663 -0.00237 -0.00448 3.13970 -0.00015 3.14099 -3.14091 0.00023 -0.00060 -3.13995 3.13842 -0.00093 0.00294 -3.14089 -3.13820 0.00115 -0.00003 -0.00004 0.00002 -0.00012 -0.00007 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00007 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 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 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00007 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00008 0.00021 -0.00023 0.00002 -0.00011 -0.00012 -0.00019 -0.00231 -0.00211 -0.00213 0.00005 -0.00015 0.00026 -0.00055 -0.00074 -0.00033 -0.00030 -0.00037 -0.00030 0.00028 0.00022 0.00029 0.00018 -0.00078 0.00298 0.00202 0.00067 0.00029 -0.00225 -0.00262 -0.00085 0.00027 -0.00063 0.00049 -0.00076 0.00036 -0.00001 0.00006 0.00002 -0.00023 -0.00016 -0.00020 -0.00040 -0.00033 -0.00037 -0.00004 -0.00012 0.00010 0.00002 0.00017 0.00009 0.00063 0.00056 -0.00035 -0.00043 0.00002 -0.00001 -0.00004 0.00011 0.00009 0.00005 -0.00014 -0.00002 -0.00023 -0.00011 0.00030 0.00040 0.00019 0.00026 0.00037 0.00016 0.00030 0.00040 0.00019 -0.00032 0.00001 -0.00042 -0.00008 -0.00010 -0.00004 0.00003 0.00009 0.00049 0.00037 0.00006 -0.00005 0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00009 0.00012 0.00002 -0.00006 0.00004 -0.00008 0.00002 2.62633 2.81082 2.37318 2.78523 2.80399 1.93894 2.65049 2.64590 1.92747 2.86354 2.94712 2.96152 2.63296 2.84912 2.74024 2.92478 2.09304 2.09358 2.10854 2.08800 2.72982 2.68334 2.66726 2.08141 2.08494 2.09010 2.66245 2.07124 2.66556 2.07066 2.69622 2.07090 2.07093 2.08364 2.07604 2.08350 2.01899 2.04737 1.94267 1.96867 1.89584 2.15457 2.20986 1.88218 1.89560 2.01853 1.94975 1.86694 1.85211 2.16350 1.92129 2.19822 2.12018 1.86291 2.29925 1.88675 1.93736 1.94258 1.91297 1.90940 1.87474 1.91649 1.96280 1.87463 1.90298 1.92544 1.88114 1.86906 2.33745 2.07659 1.87547 2.27503 2.13268 1.89110 1.94638 1.92320 1.91453 1.89596 1.89213 2.14637 1.97012 2.16624 2.07669 2.10469 2.10180 2.05169 2.12159 2.10989 2.11332 2.09034 2.07952 2.11537 2.08472 2.08310 1.92162 1.82879 1.91827 1.94469 1.90711 1.94231 0.02114 3.13135 -1.02376 -3.11678 1.07791 -0.66341 -2.77925 1.42484 -2.96761 1.19974 -0.87935 1.13625 -0.98603 -3.05285 -2.85457 1.30633 -0.76049 3.12964 0.00690 -0.22713 2.93332 -0.01607 3.12557 -2.93385 0.20780 -3.06025 0.05946 -0.97850 2.14122 1.04112 -2.12235 1.07061 -3.10372 -1.00154 -1.00318 1.10567 -3.07533 -3.03184 -0.92299 1.17919 0.09424 -3.07915 2.19081 -0.98257 -2.00860 1.10120 -3.09720 0.00514 0.06371 -3.11714 0.35908 2.45767 -1.73828 -2.73212 -0.63353 1.45371 -0.01478 3.14115 3.08193 -0.04532 -0.89230 1.26541 -2.95517 -3.00611 -0.84840 1.21420 1.22574 -2.89974 -0.83713 0.01901 -3.12263 -3.13439 0.00715 3.12122 -0.02115 -0.00470 3.13612 3.13712 -0.00200 -0.00441 3.13965 -0.00011 3.14105 -3.14093 0.00024 -0.00060 -3.14005 3.13854 -0.00091 0.00288 -3.14085 -3.13828 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000017 0.004121 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.043780e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 13 18 13 5 9 23 6 11 24 6 12 13 7 8 10 9 19 20 21 22 11 14 15 25 26 27 16 28 17 29 17 30 31 32 33 34 1.3897 1.4875 1.2558 1.4741 1.4839 1.0261 1.4027 1.4002 1.02 1.5153 1.5595 1.5671 1.3933 1.5077 1.4501 1.5478 1.1076 1.1079 1.1158 1.1049 1.4446 1.4199 1.4114 1.1014 1.1033 1.106 1.4089 1.0961 1.4105 1.0957 1.4268 1.0959 1.0959 1.1026 1.0986 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 13 5 5 9 6 6 11 3 3 3 6 6 12 4 4 5 6 6 8 7 7 7 9 9 19 3 3 3 8 8 21 7 7 11 4 4 10 5 5 5 25 25 26 1 1 2 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 32 32 33 1 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 23 23 11 24 24 6 12 13 12 13 13 5 7 7 8 10 10 9 19 20 19 20 20 8 21 22 21 22 22 11 14 14 10 15 15 25 26 27 26 27 27 2 5 5 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 115.6788 117.2955 111.2989 112.7862 108.6172 123.4322 126.6032 107.8359 108.6045 115.6673 111.7083 106.9539 106.1324 123.9508 110.0849 125.9534 121.4776 106.7373 131.737 108.1012 111.0002 111.3042 109.6081 109.3973 107.4163 109.7979 112.4586 107.4052 109.0355 110.3249 107.7873 107.0891 133.9234 118.9829 107.4598 130.3501 122.1901 108.3414 111.518 110.1831 109.6978 108.6408 108.4177 122.98 112.8751 124.1187 118.9853 120.5882 120.4264 117.555 121.5579 120.8869 121.0831 119.7711 119.1459 121.2024 119.4464 119.351 110.0987 104.777 109.8965 111.4356 109.268 111.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 18 13 13 13 9 9 9 23 23 23 5 5 5 23 23 23 11 11 24 24 6 6 24 24 3 3 12 12 13 13 3 3 3 6 6 6 13 13 13 3 3 6 6 12 12 4 4 5 5 6 6 6 10 10 10 6 6 8 8 7 7 7 19 19 19 20 20 20 7 7 14 14 7 7 11 11 4 4 10 10 10 10 28 28 11 11 29 29 14 14 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 5 32 33 34 6 12 13 6 12 13 8 21 22 8 21 22 5 7 5 7 10 15 10 15 4 7 4 7 4 7 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 8 10 8 10 9 19 20 9 19 20 11 14 11 14 3 21 22 3 21 22 3 21 22 4 15 4 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 1.2179 179.4246 -58.5248 -178.4578 61.8815 -38.0135 -159.2312 81.6223 -169.9999 68.7823 -50.3642 65.1197 -56.4742 -174.8986 -163.571 74.8351 -43.5893 179.3044 0.4397 -13.1842 167.9512 -0.9592 179.0654 -167.9682 12.0564 -175.2911 3.3917 -56.028 122.6548 59.695 -121.6222 61.3422 -177.8331 -57.3847 -57.4651 63.3596 -176.192 -173.689 -52.8644 67.584 5.4018 -176.4154 125.5185 -56.2986 -115.0939 63.089 -177.4925 0.2622 3.6709 -178.5744 20.5724 140.8144 -99.5937 -156.5457 -36.3037 83.2882 -0.839 179.976 176.5947 -2.5904 -51.1419 72.4794 -169.3299 -172.2523 -48.631 69.5598 70.2125 -166.1661 -47.9754 1.1076 -178.9145 -179.5634 0.4145 178.8385 -1.2091 -0.271 179.6814 179.7158 -0.1359 -0.2565 179.8917 -0.0085 179.9656 -179.9609 0.0132 -0.0346 -179.9061 179.8182 -0.0534 0.1685 -179.9598 -179.8058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310163 0.000000 2.764420 3.376481 0.000000 4.424288 3.089114 3.760679 0.000000 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AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325632 0.000000 2.748966 3.751215 0.000000 4.335430 2.983285 3.760455 0.000000 2.465803 2.498117 1.474106 2.576395 0.000000 3.520680 2.978567 2.416103 1.402673 1.515325 0.000000 4.371562 4.231195 2.799426 2.291483 2.591619 1.393253 0.000000 4.484862 5.069924 2.480600 3.723010 3.071833 2.531409 1.507699 0.000000 3.288785 4.484216 1.483918 4.142001 2.526113 2.771305 2.473610 1.547753 0.000000 5.499702 4.884014 4.221229 2.293665 3.759207 2.282001 1.450079 2.699399 3.870592 0.000000 5.454923 4.240704 4.650545 1.400153 3.734203 2.276374 2.328217 3.815519 4.668631 1.444561 0.000000 3.459106 3.038291 2.464101 3.136499 1.559482 2.544866 3.688328 4.246601 3.821243 4.665624 4.388907 0.000000 1.389728 1.255844 2.574850 3.071512 1.567071 2.477259 3.616281 4.152840 3.349502 4.591528 4.310031 2.499152 0.000000 6.780644 6.239883 5.421533 3.627803 5.134456 3.687818 2.641143 3.440643 4.827436 1.419940 2.467953 6.035156 5.960002 0.000000 6.674684 5.186598 6.055600 2.551796 5.070170 3.662086 3.679215 5.121750 6.053109 2.500263 1.411445 5.577518 5.492893 2.884916 0.000000 7.781445 6.902643 6.647435 4.181946 6.155575 4.647031 3.853169 4.822342 6.155930 2.437232 2.802812 6.930797 6.848199 1.408898 2.471956 0.000000 7.735182 6.456279 6.912479 3.767642 6.128731 4.636393 4.252831 5.510749 6.669578 2.833668 2.413256 6.738439 6.651482 2.469072 1.410545 1.426776 0.000000 1.487499 2.733152 4.233826 5.304250 3.839356 4.745834 5.620851 5.810820 4.636756 6.593855 6.398040 4.687147 2.436299 7.833640 7.468168 8.717596 8.556497 0.000000 5.092672 5.761115 3.433827 4.397607 4.028082 3.363605 2.167204 1.107580 2.184681 2.945054 4.229244 5.304134 4.896244 3.292112 5.399476 4.673986 5.558505 6.285387 0.000000 5.242506 5.824955 2.811005 4.292398 3.567406 3.137454 2.171239 1.107876 2.182179 3.200613 4.345567 4.424243 4.877650 3.777979 5.604690 5.151165 5.916841 6.647912 1.785685 0.000000 2.837717 4.174717 2.170704 4.233686 2.824071 3.009748 2.814428 2.183336 1.115764 4.054076 4.750351 4.307748 3.118632 4.992126 6.072747 6.244150 6.700102 3.976336 2.441341 3.088946 0.000000 3.915981 5.430358 2.098509 5.217740 3.432366 3.831523 3.435910 2.191889 1.104912 4.798787 5.707371 4.545352 4.231667 5.607719 7.084081 6.985304 7.619321 5.204614 2.590734 2.450202 1.794151 0.000000 2.522872 3.975009 1.026102 4.596056 2.079595 3.324373 3.812087 3.383073 2.105784 5.231077 5.593289 2.751661 2.750419 6.434715 6.986203 7.660333 7.895282 3.932496 4.246248 3.653436 2.602437 2.335357 0.000000 4.297395 2.470672 4.234540 1.019987 2.849965 2.141112 3.253324 4.618489 4.812382 3.276997 2.168850 3.139002 2.944369 4.559458 2.940069 4.951260 4.301512 5.072309 5.316211 5.204955 4.812215 5.888059 4.923941 0.000000 4.380296 4.030257 2.700183 3.366203 2.173962 2.752420 3.609640 4.098418 3.958712 4.526145 4.397699 1.101416 3.459803 5.790217 5.565917 6.702494 6.608015 5.697470 5.196845 4.012323 4.668333 4.591583 3.133087 3.579298 0.000000 3.862247 2.733537 3.434789 2.925517 2.216180 2.848435 4.146500 4.990602 4.690601 4.856049 4.245503 1.103302 2.685530 6.237228 5.246436 6.941222 6.523212 4.860504 6.000168 5.249623 5.032828 5.515535 3.743038 2.603476 1.802658 0.000000 3.393384 3.424864 2.698288 4.182639 2.201235 3.497726 4.582698 4.894531 4.171885 5.679420 5.463025 1.106011 2.792796 7.043539 6.661877 7.994589 7.831051 4.537010 5.945567 5.029389 4.645453 4.706690 2.558071 4.102100 1.793075 1.792094 0.000000 7.144741 6.928310 5.579224 4.484866 5.576587 4.256787 2.985377 3.288725 4.766773 2.191229 3.470072 6.552613 6.485082 1.096054 3.980916 2.179545 3.462540 8.248361 2.883354 3.493642 4.986555 5.369036 6.566526 5.462442 6.243057 6.907379 7.491402 0.000000 6.960827 5.172550 6.622745 2.894528 5.466066 4.212050 4.519056 6.008397 6.791586 3.498054 2.193556 5.789033 5.706982 3.980652 1.095749 3.467680 2.185671 7.622476 6.364564 6.505476 6.770719 7.856714 7.487144 2.903078 5.867465 5.255702 6.843226 5.076631 0.000000 8.776784 7.972407 7.582002 5.276899 7.186982 5.689792 4.788408 5.579779 6.978685 3.433094 3.898434 7.978320 7.896223 2.172370 3.453121 1.095868 2.181658 9.702123 5.281392 5.832905 7.065110 7.727075 8.596448 6.042457 7.700714 8.017504 9.035046 2.508119 4.358481 0.000000 8.703302 7.286912 7.984875 4.697963 7.145432 5.673479 5.347000 6.601062 7.759859 3.929345 3.411234 7.683306 7.594662 3.452054 2.170361 2.183912 1.095888 9.446025 6.612534 6.989105 7.760568 8.711843 8.959497 5.096676 7.555496 7.376411 8.779510 4.354650 2.511831 2.497661 0.000000 2.134386 2.687206 4.765803 5.570256 4.174799 5.175581 6.229995 6.559379 5.422198 7.156251 6.776325 4.683104 2.716720 8.461922 7.776942 9.271761 8.969296 1.102603 7.139916 7.331129 4.892247 6.015574 4.408205 5.156113 5.760196 4.680095 4.419193 8.965795 7.791880 10.296370 9.814451 0.000000 2.062306 3.797155 4.596923 6.222764 4.526811 5.508858 6.238789 6.183480 4.858742 7.307285 7.269568 5.404749 3.312608 8.491940 8.392044 9.459432 9.414241 1.098572 6.578794 6.990578 4.162366 5.213917 4.126214 6.080879 6.361281 5.722026 5.120931 8.793121 8.616769 10.406001 10.332265 1.818774 0.000000 2.131790 2.744601 4.722872 5.151401 4.192426 4.772542 5.566933 5.890441 4.902949 6.353129 6.101033 5.198318 2.737775 7.511214 7.050258 8.288522 8.084597 1.102542 6.231855 6.837418 4.084556 5.578229 4.624853 4.908729 6.186553 5.258385 5.250695 7.968335 7.183406 9.241443 8.917894 1.798232 1.817175 0.000000 0.8003348 0.2770555 0.2425522 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9023 LenP2D= 29769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.636846453434 -801.629750086700 0.007096366734 -801.871705344168 -0.241955257468 -801.873476129527 -0.001770785359 -801.972483483858 -0.099007354331 -801.987151603320 -0.014668119462 -801.988211605054 -0.001060001734 -801.988494122219 -0.000282517165 -801.988501831103 -0.000007708885 -801.988453051009 0.000048780094 -801.988452841172 0.000000209838 -801.988453508528 -0.000000667356 -801.988453599414 -0.000000090886 -801.988453617028 -0.000000017614 -801.988453619476 -0.000000002448 -801.988453619513 -0.000000000037 -801.988453619573 -0.000000000060 -801.988453619587 -0.000000000014 -801.988453620 18 7.992995207309e+02 -4.554940669281e+03 1.611327977782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54430526e+00 -3.40000651e-01 -1.62468486e-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 8 8 7 7 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 -0.015089297 0.007495364 -0.010939922 0.005164574 -0.022713574 0.038777868 0.013763929 0.012452793 -0.007372743 -0.003797166 -0.030024318 -0.012601620 0.000660852 0.005214561 -0.016480579 -0.006359561 0.021083096 0.002021153 -0.014209580 0.014080377 0.002042165 -0.003405580 0.001774015 -0.001564319 0.004829883 0.004362249 0.001799499 0.011160160 0.021500723 0.007566545 0.007102057 -0.025472777 -0.004727090 -0.001203611 -0.005531245 -0.012703632 0.009802812 0.003627646 -0.020503741 0.002104737 0.006613678 0.002354381 -0.000685020 -0.005959410 -0.001949837 0.002201939 0.020325809 0.006081617 0.004236216 -0.020247264 -0.004746021 -0.018742086 -0.008447212 0.013567013 0.001528391 0.004743228 0.006068151 0.000329205 0.007546969 -0.004190027 0.002330929 -0.002367501 0.014204270 -0.003905710 0.005131833 -0.002396948 -0.008015559 -0.001386528 -0.004591260 -0.001850237 -0.005590327 -0.000594506 0.003892550 0.004129795 0.000089875 0.001252950 -0.007565328 -0.000111663 -0.004275051 0.001777257 0.002671355 0.000013738 0.006516044 0.001714476 -0.000045601 -0.007378108 -0.001883537 0.005408856 0.002412459 0.001749283 0.004802568 -0.003784278 -0.000050961 0.002450803 -0.005907472 0.003953921 -0.003450320 0.002715214 -0.004626165 0.001997230 -0.001127771 0.007373002 0.038777868 0.009825553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.010957844388 -802.010966549637 -0.000008705249 -802.010966352627 0.000000197010 -802.010966620780 -0.000000268154 -802.010966645742 -0.000000024962 -802.010966650288 -0.000000004546 -802.010966650679 -0.000000000391 -802.010966650718 -0.000000000039 -802.010966650735 -0.000000000017 -802.010966651 9 7.980803019985e+02 -4.513953514317e+03 1.591633720557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821858 -18.771087 -14.029617 -13.985743 -10.033689 -9.969857 -9.960772 -9.930295 -9.927994 -9.920320 -9.896306 -9.894896 -9.894173 -9.894043 -9.891937 -9.891789 -9.891563 -9.888008 -1.020214 -0.941335 -0.890526 -0.838116 -0.753894 -0.722593 -0.711119 -0.670834 -0.663511 -0.655347 -0.630215 -0.586625 -0.561478 -0.547876 -0.533052 -0.506284 -0.487309 -0.479229 -0.465479 -0.435420 -0.430285 -0.428804 -0.413700 -0.402404 -0.400191 -0.391498 -0.381582 -0.375829 -0.373816 -0.368347 -0.356123 -0.349697 -0.335309 -0.334234 -0.324265 -0.314154 -0.313177 -0.305417 -0.293954 -0.282143 -0.280825 -0.269640 -0.250869 -0.232128 -0.189958 -0.173424 -0.168618 -0.058234 -0.031463 -0.002514 0.022127 0.037947 0.071022 0.078061 0.090658 0.100669 0.104904 0.113198 0.118970 0.124821 0.130166 0.136886 0.141517 0.147888 0.154841 0.157547 0.159932 0.164024 0.170225 0.174820 0.179933 0.182150 0.193173 0.195028 0.201674 0.210638 0.219988 0.220702 0.227539 0.236848 0.239705 0.247493 0.258574 0.261643 0.270753 0.279685 0.283782 0.291112 0.294241 0.301466 0.305119 0.323101 0.329692 0.335147 0.343779 0.347735 0.360193 0.361932 0.369792 0.372454 0.379759 0.391766 0.397150 0.407076 0.407629 0.411806 0.416998 0.434114 0.438482 0.448456 0.458853 0.474922 0.484424 0.498750 0.505497 0.508275 0.516850 0.526349 0.533604 0.568598 0.579771 0.596323 0.604699 0.613087 0.623118 0.629302 0.636333 0.646325 0.664710 0.703751 0.715568 0.727058 0.737720 0.746598 0.783842 0.814893 0.820082 0.830967 0.854775 0.862513 0.871117 0.883058 0.917160 0.923740 0.943984 0.947119 0.955789 0.968823 0.986221 0.988087 1.031760 1.039814 1.040888 1.051732 1.066017 1.086078 1.105954 1.118382 1.135021 1.142455 1.161111 1.171922 1.183598 1.203520 1.210082 1.220692 1.271207 1.303527 1.323936 1.357295 1.442239 1.468501 1.533044 1.581344 1.668275 1.743605 22.333776 22.462011 22.491972 22.516304 22.564418 22.589498 22.611457 22.620268 22.658928 22.684433 22.700465 22.712554 22.778864 22.837879 31.538106 31.547821 41.487954 41.554108 29.116006 29.116870 22.044526 22.048223 15.955910 15.958415 15.958484 15.953256 15.953764 15.959128 15.955178 15.955679 15.952511 15.956753 15.955059 15.956650 15.953037 15.956391 2.488241 2.813250 1.799813 1.732596 1.547103 1.491966 1.710225 1.643703 1.588032 1.669713 1.533282 1.492741 1.503638 1.637046 1.572096 1.661599 1.491491 1.390997 1.414480 1.340316 1.531962 1.313139 1.724659 1.521896 1.135530 1.506202 1.305221 1.305327 1.279124 1.328007 1.195930 1.307109 1.379504 1.452274 1.199177 1.466397 1.954392 1.410503 1.527006 1.228334 1.430167 2.294371 2.243075 1.225981 1.330715 1.811367 1.404618 2.195260 1.587794 1.579149 1.876935 1.681687 1.392513 1.465280 1.355732 1.254565 1.158002 1.214973 1.571848 1.585270 1.640541 1.289968 1.366109 1.288724 1.504895 1.100947 1.193666 1.459113 1.482887 1.139785 1.200129 1.323348 1.372440 1.513145 1.380460 1.270620 1.619101 1.490832 1.526898 1.256314 1.345947 1.531481 1.806939 1.738038 1.617264 1.569480 1.357546 1.831097 1.649767 1.439595 1.505149 1.623823 1.596628 2.056347 1.679880 1.853472 2.098202 1.513113 1.989424 2.100257 1.863053 2.031972 1.801637 1.953745 1.753676 1.751708 1.895011 2.058948 1.979191 2.253478 2.356403 2.240966 1.939031 2.640582 2.411804 1.892340 1.683514 2.361406 2.055018 1.908845 2.096018 2.449644 2.199329 2.144227 2.027766 2.363775 2.522641 2.209971 2.276941 2.761710 2.483485 2.612381 2.827153 2.750567 2.577601 2.443898 2.544032 2.681737 2.515449 2.799203 2.689746 2.802269 2.896151 2.860531 2.962409 2.946504 2.946801 2.942634 2.853502 2.936659 2.713354 2.636867 2.618118 2.761358 2.833649 2.743448 2.670908 2.687702 2.746324 2.742910 2.672585 2.879501 2.682395 2.755520 2.827590 2.802894 2.713406 3.027676 3.050136 3.384439 3.085681 2.890845 4.053026 3.828540 5.046045 5.385489 57.408493 57.400476 57.391563 57.408655 57.407996 57.404493 57.408032 57.399328 57.398401 57.391713 57.400489 57.397715 57.388356 57.391103 80.071730 80.071686 105.849057 105.839398 7.980803019985D+02 PT4222.400S 2017-07-31T03:03:15.000+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 O O N N 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 -0.245504 -0.190557 -0.312586 -0.433857 0.077262 0.207242 0.125326 -0.487341 -0.487123 0.192360 0.172754 -0.748942 0.193338 -0.442186 -0.391166 -0.259991 -0.226422 -0.523151 0.210529 0.230101 0.210244 0.221182 0.280882 0.298946 0.255816 0.189150 0.248247 0.234156 0.233040 0.223653 0.224495 0.241096 0.236988 0.242018 0.00000 -9.96986 -9.96077 -9.93029 -9.92799 -9.92032 -9.89631 -9.89490 -9.89417 -9.89404 -9.89194 -9.89179 -9.89156 -9.88801 -1.02021 -0.94133 -0.89053 -0.83812 -0.75389 -0.72259 -0.71112 -0.67083 -0.66351 -0.65535 -0.63021 -0.58663 -0.56148 -0.54788 -0.53305 -0.50628 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-0.32593 0.64752 0.17911 -0.77599 0.09063 0.15173 0.16805 -0.11637 -0.02769 -0.19773 -0.07621 0.13002 -0.03632 -0.29701 -0.25255 0.14318 0.19566 -0.02848 -0.02133 -0.11617 0.02940 0.48831 0.21987 0.00749 0.02159 -0.17698 0.02190 0.00148 0.00214 0.01455 -0.00896 -0.00205 0.00255 -0.00278 0.00357 0.00392 0.00806 -0.00140 -0.00480 0.05986 -0.00871 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85927 0.95299 0.88758 1.09334 1.19071 1.12888 0.28636 0.40036 0.32914 1.13252 0.85916 0.97318 0.85849 1.17989 1.05409 1.14643 0.42051 0.21991 0.41345 1.15930 0.83102 0.82417 0.79320 0.99192 0.93325 1.13255 0.18980 0.13237 0.34841 1.15911 0.83110 0.82148 0.75848 0.97999 0.99598 1.14986 0.14339 0.18360 0.44521 1.17437 0.81378 0.72640 0.58644 0.87688 0.81031 0.87783 0.08316 -0.03214 0.01864 1.17430 0.81387 0.74819 0.38041 0.88081 0.84443 0.86150 -0.12131 -0.00139 0.21494 1.17426 0.81386 0.73933 0.43229 0.89004 0.89736 0.83554 -0.11119 -0.02439 0.20334 1.17424 0.81417 0.72276 0.64290 0.86403 0.89017 0.92881 0.07048 0.17488 0.19122 1.17434 0.81423 0.73112 0.64441 0.87305 0.89453 0.85454 0.11870 0.17998 0.17118 1.17430 0.81382 0.74727 0.46411 0.91802 0.88964 0.81988 -0.06194 -0.13111 0.20690 1.17432 0.81391 0.75899 0.31064 0.84065 0.92977 0.82419 -0.01009 -0.01164 0.18845 1.17427 0.81420 0.72788 0.70499 0.92772 0.93187 0.84132 0.23612 0.22116 0.13147 1.17472 0.81374 0.80570 0.29937 0.76755 0.86725 0.77481 0.09942 0.07381 0.10839 1.17437 0.81403 0.74862 0.55716 0.90266 0.93139 0.78145 0.07620 0.19869 0.24414 1.17433 0.81414 0.74487 0.53718 0.90018 0.92576 0.80580 0.03963 0.18179 0.24679 1.17440 0.81416 0.75123 0.52536 0.91903 0.90030 0.78833 0.13555 -0.00362 0.25117 1.17441 0.81418 0.75324 0.53106 0.91264 0.90865 0.78078 0.09102 0.02633 0.23151 1.17437 0.81432 0.75224 0.67550 0.88444 0.88438 0.85841 0.16711 0.14463 0.14812 0.51131 0.28424 0.51101 0.26147 0.51224 0.28169 0.51673 0.27019 0.50388 0.22215 0.48504 0.18747 0.50706 0.23863 0.50947 0.27204 0.51052 0.26941 0.51643 0.25222 0.51532 0.25210 0.51658 0.26586 0.51635 0.26487 0.50943 0.24620 0.51296 0.25175 0.50946 0.24314 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 O O N N 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 -0.261053 -0.257633 -0.335998 -0.468212 0.064328 0.204259 0.149557 -0.473660 -0.456094 0.159115 0.180802 -0.711017 0.215243 -0.428711 -0.370470 -0.255907 -0.223819 -0.503526 0.204452 0.227520 0.206068 0.213074 0.273974 0.327495 0.254312 0.218492 0.220070 0.231353 0.232580 0.217558 0.218789 0.244372 0.235290 0.247397 0.00000 -1.37510305e+00 3.30368045e-02 3.35216037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4952 0.0840 0.8520 3.5985 -90.9999 -100.9996 -105.4764 -0.5309 -2.9788 3.2166 8.1587 -1.8410 -6.3177 -0.5309 -2.9788 3.2166 -36.0726 16.6641 16.9080 24.7409 -10.7733 38.4671 -19.1223 -5.1085 7.0806 10.1566 -3892.4407 -1250.6652 -635.1386 28.1872 -89.9695 -75.7618 29.6043 -87.2831 -4.3920 -888.9525 -811.8602 -326.8043 -24.0628 -26.5528 29.3630 0 -802.0109667 3.262E-9 3.852E-5 6.0658021,-1.3687105,-4.6970916,-0.394706,-2.2146629,2.3914574 C01 [X(C14H16N2O2)] -1.375103 0.0330368 0.335216 @ -0.000013127 -0.000049726 -0.000015400 -0.000004870 -0.000020655 0.000021439 0.000000939 -0.000095747 0.000077108 -0.000019036 0.000031987 0.000138548 0.000067650 0.000212203 0.000071386 -0.000002134 -0.000062851 -0.000109079 0.000010561 0.000023692 0.000004275 0.000004710 -0.000005631 0.000023727 -0.000029571 -0.000047395 -0.000107127 -0.000017968 0.000003233 0.000001091 0.000018062 0.000002751 -0.000024464 -0.000025801 -0.000049900 -0.000056192 -0.000061926 -0.000006818 0.000006213 0.000005938 -0.000000898 0.000000547 -0.000004893 -0.000008015 0.000006141 0.000000071 -0.000005912 0.000005313 0.000005099 -0.000003177 0.000007715 0.000052124 0.000059302 -0.000027885 0.000006089 0.000005105 -0.000003171 -0.000003829 -0.000001179 -0.000002643 0.000005299 0.000004838 0.000024764 0.000001411 0.000005887 0.000001330 0.000045379 -0.000000530 -0.000010472 -0.000008486 0.000006357 -0.000046036 0.000006106 0.000003571 -0.000007936 0.000004531 0.000007667 0.000002519 0.000001902 0.000004541 -0.000008234 0.000003186 -0.000001628 0.000004106 -0.000003577 -0.000001628 0.000004855 -0.000001163 -0.000000493 0.000009583 -0.000002046 -0.000004636 0.000010289 -0.000021668 0.000004739 -0.000004915 -0.000007389 0.000000637 0.000003924 -0.000011570 -0.000009689 -0.000001316 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000149110 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6670.inp" -scrdir="/scratch/" chk=000149110-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 000149110 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000050 0.015372 0.002981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.353926e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.2285438294 212 496 212 65 65 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 34 34 34 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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325632 0.000000 2.748966 3.751215 0.000000 4.335430 2.983285 3.760455 0.000000 2.465803 2.498117 1.474107 2.576395 0.000000 3.520679 2.978566 2.416103 1.402673 1.515324 0.000000 4.371562 4.231195 2.799425 2.291483 2.591618 1.393254 0.000000 4.484862 5.069925 2.480600 3.723011 3.071833 2.531410 1.507699 0.000000 3.288785 4.484216 1.483918 4.142001 2.526113 2.771306 2.473610 1.547754 0.000000 5.499701 4.884013 4.221228 2.293664 3.759206 2.282001 1.450079 2.699398 3.870591 0.000000 5.454923 4.240705 4.650545 1.400152 3.734202 2.276374 2.328217 3.815519 4.668632 1.444561 0.000000 3.459106 3.038291 2.464101 3.136499 1.559482 2.544865 3.688327 4.246601 3.821243 4.665623 4.388906 0.000000 1.389728 1.255845 2.574850 3.071512 1.567070 2.477258 3.616281 4.152840 3.349502 4.591528 4.310031 2.499151 0.000000 6.780645 6.239883 5.421533 3.627803 5.134456 3.687819 2.641143 3.440643 4.827437 1.419941 2.467953 6.035156 5.960001 0.000000 6.674684 5.186599 6.055600 2.551796 5.070169 3.662086 3.679215 5.121750 6.053109 2.500264 1.411445 5.577517 5.492894 2.884916 0.000000 7.781444 6.902643 6.647434 4.181946 6.155574 4.647031 3.853169 4.822342 6.155930 2.437232 2.802811 6.930796 6.848198 1.408897 2.471955 0.000000 7.735182 6.456279 6.912479 3.767642 6.128730 4.636394 4.252831 5.510749 6.669578 2.833669 2.413256 6.738439 6.651482 2.469072 1.410545 1.426775 0.000000 1.487499 2.733153 4.233826 5.304250 3.839356 4.745834 5.620851 5.810821 4.636756 6.593855 6.398040 4.687147 2.436300 7.833640 7.468168 8.717596 8.556498 0.000000 5.092672 5.761115 3.433826 4.397607 4.028081 3.363605 2.167204 1.107579 2.184681 2.945053 4.229244 5.304134 4.896244 3.292112 5.399476 4.673986 5.558505 6.285387 0.000000 5.242506 5.824956 2.811005 4.292398 3.567407 3.137455 2.171240 1.107876 2.182179 3.200613 4.345567 4.424243 4.877650 3.777980 5.604691 5.151164 5.916841 6.647913 1.785685 0.000000 2.837717 4.174717 2.170704 4.233686 2.824072 3.009748 2.814428 2.183337 1.115765 4.054076 4.750352 4.307748 3.118633 4.992127 6.072748 6.244150 6.700103 3.976336 2.441341 3.088947 0.000000 3.915981 5.430358 2.098508 5.217741 3.432366 3.831523 3.435910 2.191889 1.104912 4.798787 5.707370 4.545351 4.231666 5.607720 7.084081 6.985304 7.619322 5.204614 2.590734 2.450202 1.794151 0.000000 2.522873 3.975009 1.026102 4.596057 2.079596 3.324373 3.812087 3.383072 2.105783 5.231076 5.593289 2.751662 2.750419 6.434715 6.986203 7.660333 7.895282 3.932496 4.246247 3.653436 2.602437 2.335356 0.000000 4.297394 2.470672 4.234541 1.019987 2.849965 2.141112 3.253324 4.618490 4.812382 3.276997 2.168850 3.139002 2.944369 4.559458 2.940069 4.951260 4.301513 5.072309 5.316211 5.204955 4.812216 5.888059 4.923941 0.000000 4.380296 4.030257 2.700183 3.366204 2.173963 2.752421 3.609640 4.098419 3.958713 4.526145 4.397699 1.101416 3.459803 5.790217 5.565917 6.702494 6.608016 5.697471 5.196845 4.012324 4.668334 4.591583 3.133088 3.579299 0.000000 3.862247 2.733536 3.434789 2.925517 2.216180 2.848434 4.146500 4.990603 4.690601 4.856049 4.245503 1.103302 2.685529 6.237228 5.246437 6.941221 6.523212 4.860504 6.000167 5.249623 5.032828 5.515534 3.743039 2.603477 1.802658 0.000000 3.393383 3.424864 2.698288 4.182639 2.201235 3.497725 4.582698 4.894531 4.171885 5.679419 5.463024 1.106012 2.792796 7.043539 6.661878 7.994589 7.831052 4.537010 5.945566 5.029389 4.645453 4.706689 2.558071 4.102100 1.793075 1.792095 0.000000 7.144741 6.928310 5.579223 4.484866 5.576586 4.256787 2.985377 3.288725 4.766773 2.191229 3.470072 6.552612 6.485082 1.096054 3.980916 2.179546 3.462540 8.248360 2.883354 3.493642 4.986555 5.369036 6.566526 5.462442 6.243057 6.907379 7.491401 0.000000 6.960827 5.172550 6.622745 2.894528 5.466066 4.212051 4.519056 6.008397 6.791587 3.498055 2.193556 5.789033 5.706982 3.980652 1.095749 3.467679 2.185672 7.622476 6.364564 6.505477 6.770720 7.856715 7.487144 2.903078 5.867466 5.255702 6.843226 5.076631 0.000000 8.776784 7.972407 7.582002 5.276899 7.186981 5.689793 4.788409 5.579779 6.978686 3.433095 3.898434 7.978320 7.896223 2.172370 3.453121 1.095869 2.181657 9.702123 5.281393 5.832906 7.065111 7.727075 8.596448 6.042457 7.700714 8.017504 9.035046 2.508120 4.358481 0.000000 8.703301 7.286912 7.984874 4.697963 7.145431 5.673479 5.347000 6.601062 7.759859 3.929345 3.411234 7.683305 7.594661 3.452053 2.170361 2.183911 1.095888 9.446025 6.612534 6.989105 7.760569 8.711842 8.959497 5.096676 7.555496 7.376411 8.779510 4.354650 2.511830 2.497661 0.000000 2.134386 2.687206 4.765803 5.570257 4.174799 5.175581 6.229995 6.559380 5.422198 7.156250 6.776325 4.683103 2.716720 8.461922 7.776942 9.271761 8.969296 1.102604 7.139916 7.331130 4.892247 6.015574 4.408205 5.156113 5.760196 4.680094 4.419192 8.965795 7.791880 10.296370 9.814451 0.000000 2.062306 3.797155 4.596923 6.222764 4.526811 5.508858 6.238789 6.183480 4.858742 7.307284 7.269568 5.404749 3.312608 8.491940 8.392044 9.459432 9.414242 1.098572 6.578794 6.990579 4.162366 5.213916 4.126214 6.080879 6.361282 5.722026 5.120931 8.793121 8.616769 10.406002 10.332265 1.818774 0.000000 2.131790 2.744601 4.722872 5.151401 4.192425 4.772541 5.566932 5.890441 4.902948 6.353129 6.101033 5.198318 2.737775 7.511213 7.050258 8.288522 8.084597 1.102542 6.231855 6.837418 4.084556 5.578228 4.624853 4.908729 6.186554 5.258385 5.250695 7.968334 7.183406 9.241442 8.917893 1.798233 1.817175 0.000000 C14H16N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,10,7,11,6,13,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34OO1NNCC3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s7;s4s10;s5;s1s2s5;s10;s11;s14;s15s16;s1;s8;s8;s9;s9;s3;s4;s12;s12;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8003349 0.2770555 0.2425522 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= 9870 NPrTT= 50512 LenC2= 9023 LenP2D= 29769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.676207480085 -801.625740094597 0.050467385488 -801.888238028926 -0.262497934329 -801.837787298381 0.050450730545 -801.982714042477 -0.144926744097 -802.009341012170 -0.026626969693 -802.010427713067 -0.001086700896 -802.010805209716 -0.000377496649 -802.010817391952 -0.000012182236 -802.010954934803 -0.000137542851 -802.010953934280 0.000001000523 -802.010955521214 -0.000001586934 -802.010955575851 -0.000000054637 -802.010955601915 -0.000000026063 -802.010955607525 -0.000000005611 -802.010955607680 -0.000000000155 -802.010955607668 0.000000000012 -802.010955608 17 7.980803682609e+02 -4.513953574993e+03 1.591633707295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736091. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 4.62D+02 9.02D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.37D+02 3.77D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 4.59D-01 8.13D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.37D-04 9.20D-04. 69 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 2.30D-08 1.36D-05. 6 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 1.77D-12 9.27D-08. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.04D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.866 7.126 166.339 13.176 -10.517 113.300 405.789 9.159 344.545 42.244 -34.565 185.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.400S 2017-07-31T03:13:35.000+02:00 -18.82186 -18.77109 -14.02962 -13.98574 -10.03369 -9.96985 -9.96077 -9.93029 -9.92800 -9.92032 -9.89631 -9.89489 -9.89418 -9.89404 -9.89194 -9.89179 -9.89156 -9.88801 -1.02021 -0.94134 -0.89053 -0.83811 -0.75390 -0.72259 -0.71112 -0.67084 -0.66351 -0.65535 -0.63021 -0.58662 -0.56148 -0.54788 -0.53305 -0.50628 -0.48731 -0.47923 -0.46548 -0.43542 -0.43028 -0.42880 -0.41370 -0.40240 -0.40019 -0.39150 -0.38158 -0.37583 -0.37382 -0.36835 -0.35612 -0.34970 -0.33531 -0.33423 -0.32426 -0.31415 -0.31318 -0.30542 -0.29395 -0.28214 -0.28083 -0.26964 -0.25087 -0.23213 -0.18996 -0.17342 -0.16862 -0.05823 -0.03146 -0.00252 0.02213 0.03795 0.07102 0.07806 0.09066 0.10067 0.10490 0.11320 0.11897 0.12482 0.13017 0.13689 0.14152 0.14789 0.15484 0.15755 0.15993 0.16402 0.17022 0.17483 0.17994 0.18215 0.19318 0.19503 0.20167 0.21064 0.21999 0.22070 0.22754 0.23685 0.23971 0.24749 0.25858 0.26165 0.27076 0.27968 0.28379 0.29112 0.29424 0.30146 0.30513 0.32310 0.32970 0.33516 0.34377 0.34774 0.36020 0.36194 0.36979 0.37246 0.37976 0.39177 0.39715 0.40707 0.40764 0.41181 0.41701 0.43413 0.43848 0.44846 0.45886 0.47492 0.48443 0.49875 0.50550 0.50828 0.51684 0.52635 0.53360 0.56860 0.57978 0.59632 0.60470 0.61310 0.62313 0.62930 0.63634 0.64632 0.66471 0.70375 0.71557 0.72707 0.73772 0.74660 0.78384 0.81489 0.82009 0.83097 0.85478 0.86252 0.87112 0.88306 0.91716 0.92374 0.94399 0.94713 0.95579 0.96883 0.98622 0.98809 1.03176 1.03981 1.04089 1.05173 1.06603 1.08608 1.10596 1.11839 1.13503 1.14246 1.16111 1.17192 1.18360 1.20351 1.21009 1.22069 1.27121 1.30354 1.32394 1.35730 1.44225 1.46851 1.53305 1.58135 1.66827 1.74360 22.33378 22.46201 22.49197 22.51630 22.56442 22.58950 22.61146 22.62027 22.65893 22.68443 22.70046 22.71256 22.77886 22.83788 31.53811 31.54782 41.48795 41.55411 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 O O N N 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 -0.261051 -0.257636 -0.335998 -0.468188 0.064518 0.204163 0.149662 -0.473654 -0.456155 0.159103 0.180724 -0.711063 0.215194 -0.428682 -0.370454 -0.255905 -0.223834 -0.503545 0.204448 0.227509 0.206081 0.213081 0.273964 0.327497 0.254310 0.218496 0.220068 0.231349 0.232578 0.217557 0.218795 0.244375 0.235296 0.247400 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 O O N N C C C C C C C C C C C C C C -0.261051 -0.257636 -0.062034 -0.140691 0.064518 0.204163 0.149662 -0.041697 -0.036993 0.159103 0.180724 -0.018190 0.215194 -0.197333 -0.137877 -0.038348 -0.005039 0.223525 0.00000 1.36939331e+00 5.60887749e-02 -3.54924651e-01 2.36865517e+02 7.12578553e+00 1.66338711e+02 1.31764287e+01 -1.05173257e+01 1.13300279e+02 -6.1685 -0.0003 0.0006 0.0007 2.7531 13.1788 32.8685 57.7440 71.9350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7856 57.7362 71.9229 108.1407 125.3541 137.7220 171.2997 189.0827 205.5403 232.4022 251.6579 253.7231 286.8833 307.0742 327.2914 337.6547 372.7352 427.8111 452.3214 483.1160 492.0184 543.5721 552.3796 575.4605 578.6022 591.7747 631.5375 669.4164 712.5063 718.4278 728.6387 750.3531 761.2655 774.3538 820.2089 849.8617 883.5596 903.0175 911.4210 929.8979 937.6370 968.2846 983.8299 1010.2716 1045.8038 1063.8722 1081.5124 1095.2462 1112.1193 1117.7621 1145.2894 1151.6264 1165.6559 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