Gaussian 09 GINC-KIMIK2064 CBGUSER 000178949 EM64L-G09RevD.01 12-Sep-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,19,17,13,5,12,10,11,18,8,6,16,9,7,14,15,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s1;s2;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5734.inp" -scrdir="/scratch/" chk=000178949.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178949 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 20 20 20 21 21 21 15 19 16 20 18 14 18 29 6 8 22 23 7 10 9 11 9 12 13 14 24 15 25 16 26 17 27 15 17 28 21 30 31 32 33 34 35 36 37 38 1.7938 1.8128 1.3628 1.4261 1.2267 1.3994 1.3987 1.0179 1.5146 1.5145 1.0938 1.0939 1.413 1.3839 1.4471 1.3849 1.4131 1.3838 1.3849 1.396 1.0781 1.3983 1.0858 1.3961 1.083 1.3982 1.0849 1.4055 1.4055 1.0875 1.508 1.0933 1.0934 1.0929 1.0954 1.0953 1.095 1.0937 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 16 14 14 18 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 1 1 1 30 30 31 2 2 2 33 33 34 18 18 18 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 18 29 29 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 14 24 24 15 25 25 16 26 26 17 27 27 10 15 15 11 14 14 12 17 17 16 28 28 4 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.3759 117.0109 127.992 115.0272 116.9808 101.7516 110.7455 110.7483 110.7482 110.752 111.69 110.4938 128.0055 121.5007 108.6301 120.5233 130.8467 110.4978 128.0069 121.4953 108.6268 130.8452 120.528 117.959 116.1486 125.8924 118.2639 120.0971 121.6363 117.9623 117.4829 124.5548 118.2627 121.6454 120.0919 117.8742 121.3179 120.8079 117.5416 121.5132 120.9452 119.6697 119.5227 120.8075 120.9442 119.2701 119.7857 127.5766 120.7971 111.626 109.0548 110.4082 110.938 108.5656 108.3527 109.462 111.5825 111.5862 107.1646 112.2772 106.9375 106.9315 109.7417 109.819 109.8599 108.9724 109.5378 108.8896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 20 20 16 16 16 18 18 29 29 14 14 29 29 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 4 4 10 10 2 2 12 12 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 19 19 19 16 16 20 20 20 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 21 21 11 14 30 31 32 12 17 33 34 35 10 15 10 15 3 21 3 21 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 24 14 24 8 13 8 13 15 25 15 25 7 13 7 13 16 26 16 26 17 27 17 27 4 15 4 15 1 14 1 14 2 17 2 17 16 28 16 28 1 11 1 11 13 28 13 28 36 37 38 36 37 38 60.0011 -119.9718 173.629 54.4254 -67.1075 -0.0607 -179.9958 63.2864 -63.221 -179.9647 0.0121 -179.9425 -179.9731 0.0723 0.1735 179.9956 -179.8416 -0.0195 -0.0194 179.9656 -117.7769 62.2081 117.7437 -62.2713 0.0217 -179.9576 117.7772 -62.202 -117.7388 62.282 0.0108 179.9911 -179.9754 0.005 -179.9849 -0.0189 -0.0014 179.9646 0.0036 179.9674 -179.974 -0.0103 0.0066 179.4192 179.982 -0.6055 -0.0166 -179.9848 179.9642 -0.004 179.9697 -0.0062 -0.0074 -179.9834 -179.9408 0.0237 0.0193 179.9838 -179.9688 -0.0139 0.0689 -179.9762 -179.995 -0.0219 0.602 -179.4249 -179.9311 0.0032 0.043 179.9772 -0.0236 179.9728 -179.9887 0.0077 -0.0486 179.9794 179.9981 0.0261 179.9469 -0.0495 0.0126 -179.9838 118.0517 -1.7169 -121.457 -61.7841 178.4472 58.7072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11322 LenP2D= 35608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00242 0.00614 0.00861 0.01055 0.01345 0.01378 0.01553 0.01745 0.01805 0.01835 0.01866 0.01951 0.01981 0.02042 0.02061 0.02094 0.02112 0.02180 0.02181 0.02206 0.02210 0.02220 0.02225 0.02231 0.03271 0.04619 0.04905 0.06618 0.06860 0.07503 0.08499 0.09300 0.09740 0.09927 0.10273 0.10699 0.13149 0.14172 0.15534 0.15954 0.15983 0.15999 0.16000 0.16003 0.16013 0.16046 0.16058 0.16113 0.16154 0.16423 0.17213 0.20863 0.22485 0.22582 0.23186 0.23458 0.23597 0.24043 0.24253 0.24673 0.24941 0.24949 0.25041 0.25206 0.25290 0.25900 0.26657 0.29983 0.30210 0.31752 0.31944 0.34178 0.34198 0.34208 0.34335 0.34350 0.34386 0.34403 0.34434 0.34477 0.34610 0.34842 0.35127 0.35315 0.35443 0.35919 0.36059 0.37534 0.37898 0.40024 0.40240 0.41397 0.42765 0.43363 0.43842 0.44666 0.45146 0.45876 0.46261 0.46501 0.47228 0.47448 0.48136 0.50154 0.54609 0.64717 0.88436 RFO step: Lambda=-8.16391460D-08. 1 2 3 0.00163075 0.00000188 0.00000000 0.00000157 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.50274 3.58867 2.65519 2.76629 2.39778 2.68128 2.63372 1.94724 2.88110 2.88272 2.09312 2.09304 2.69917 2.64687 2.78136 2.66701 2.69503 2.65792 2.67493 2.69371 2.06370 2.66496 2.06873 2.68430 2.06809 2.65872 2.07041 2.70944 2.68620 2.06762 2.88672 2.08133 2.07961 2.07829 2.09332 2.09322 2.07845 2.08605 2.08580 2.08548 1.73249 2.05306 2.25192 1.97139 2.05951 1.79688 1.94955 1.94891 1.95665 1.95534 1.85895 1.91500 2.24384 2.12432 1.89919 2.08836 2.29564 1.91912 2.24699 2.11707 1.89459 2.29575 2.09284 2.07396 2.14017 2.06906 2.08134 2.12189 2.07995 2.06291 2.10229 2.11799 2.08217 2.11259 2.08843 2.14348 2.05385 2.08582 2.07802 2.09261 2.11240 2.17017 2.00282 2.11019 2.10120 2.12105 2.06094 2.16422 2.12159 1.99737 1.85918 1.92118 1.90595 1.92588 1.92417 1.92630 1.94377 1.94379 1.83550 1.91183 1.91378 1.91376 1.90086 1.90163 1.98767 1.86948 1.89896 1.90168 1.57379 -1.58692 3.11112 1.02304 -1.09426 0.00016 -3.14129 1.06889 -1.07090 3.14060 -0.05555 3.09571 3.05599 -0.07594 -0.01795 3.12312 -3.12820 0.01287 0.00028 -3.13452 -2.10241 1.04597 2.10111 -1.03370 0.00080 3.14147 2.09861 -1.04390 -2.09560 1.04507 -0.00122 3.14077 3.13413 -0.00706 3.13939 -0.00304 0.00531 -3.13712 0.00173 -3.13995 -3.14032 0.00118 -0.00477 3.13461 3.13733 -0.00648 -0.00156 3.14011 3.14087 -0.00064 -3.14067 0.00055 -0.00009 3.14113 -3.14091 0.00231 0.00059 -3.13938 -3.12378 0.00797 0.01861 -3.13282 3.14045 0.01819 0.00102 -3.12124 -3.14056 0.00088 0.00141 -3.14034 0.00019 -3.14104 3.14018 -0.00105 -0.00979 3.11231 3.14114 -0.01994 3.14051 -0.00143 -0.00094 3.14030 1.02826 -1.00545 -3.13222 -2.11283 2.13665 0.00989 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00008 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00031 -0.00029 0.00002 -0.00005 -0.00004 0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00011 0.00016 -0.00048 0.00031 0.00002 -0.00007 0.00238 0.00243 -0.00031 -0.00030 -0.00025 0.00012 0.00003 -0.00016 -0.00015 -0.00015 -0.00094 -0.00075 -0.00106 -0.00087 -0.00023 0.00013 -0.00010 0.00026 0.00006 0.00013 0.00006 0.00013 0.00008 0.00014 -0.00008 -0.00011 -0.00008 -0.00011 -0.00010 -0.00013 -0.00003 -0.00009 -0.00009 -0.00015 -0.00016 -0.00001 -0.00009 0.00007 -0.00002 0.00006 0.00004 0.00013 0.00023 0.00023 0.00016 0.00016 0.00007 -0.00001 0.00009 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00011 -0.00008 -0.00001 0.00001 0.00043 0.00024 0.00028 0.00008 -0.00004 -0.00009 -0.00003 -0.00009 -0.00009 0.00000 -0.00007 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00039 -0.00034 -0.00020 -0.00015 0.00009 0.00005 0.00001 -0.00003 -0.00171 -0.00222 -0.00192 -0.00206 -0.00257 -0.00227 3.50273 3.58877 2.65519 2.76626 2.39769 2.68124 2.63379 1.94728 2.88109 2.88271 2.09312 2.09303 2.69913 2.64688 2.78136 2.66702 2.69503 2.65791 2.67492 2.69369 2.06369 2.66494 2.06872 2.68430 2.06809 2.65872 2.07040 2.70949 2.68620 2.06762 2.88676 2.08132 2.07963 2.07828 2.09332 2.09322 2.07845 2.08597 2.08583 2.08551 1.73235 2.05305 2.25192 1.97139 2.05951 1.79688 1.94954 1.94892 1.95665 1.95534 1.85894 1.91500 2.24382 2.12435 1.89919 2.08834 2.29565 1.91911 2.24699 2.11708 1.89459 2.29577 2.09283 2.07397 2.14015 2.06906 2.08134 2.12191 2.07994 2.06290 2.10231 2.11797 2.08217 2.11258 2.08844 2.14353 2.05383 2.08578 2.07801 2.09260 2.11242 2.17016 2.00284 2.11019 2.10120 2.12105 2.06094 2.16420 2.12190 1.99708 1.85920 1.92113 1.90591 1.92589 1.92422 1.92630 1.94377 1.94381 1.83550 1.91181 1.91379 1.91376 1.90097 1.90178 1.98719 1.86979 1.89899 1.90161 1.57617 -1.58448 3.11082 1.02274 -1.09451 0.00028 -3.14126 1.06873 -1.07105 3.14045 -0.05649 3.09496 3.05493 -0.07681 -0.01818 3.12325 -3.12830 0.01313 0.00034 -3.13439 -2.10235 1.04610 2.10118 -1.03355 0.00072 3.14137 2.09853 -1.04401 -2.09570 1.04494 -0.00125 3.14069 3.13404 -0.00721 3.13922 -0.00304 0.00522 -3.13705 0.00171 -3.13989 -3.14028 0.00131 -0.00453 3.13484 3.13749 -0.00632 -0.00150 3.14010 3.14096 -0.00063 -3.14065 0.00055 -0.00010 3.14110 -3.14101 0.00223 0.00057 -3.13937 -3.12335 0.00821 0.01889 -3.13274 3.14042 0.01811 0.00099 -3.12132 -3.14065 0.00088 0.00134 -3.14031 0.00019 -3.14100 3.14016 -0.00104 -0.01017 3.11198 3.14094 -0.02009 3.14060 -0.00138 -0.00094 3.14027 1.02655 -1.00767 -3.13414 -2.11488 2.13408 0.00762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.009126 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 20 20 20 21 21 21 15 19 16 20 18 14 18 29 6 8 22 23 7 10 9 11 9 12 13 14 24 15 25 16 26 17 27 15 17 28 21 30 31 32 33 34 35 36 37 38 1.8536 1.899 1.4051 1.4639 1.2689 1.4189 1.3937 1.0304 1.5246 1.5255 1.1076 1.1076 1.4283 1.4007 1.4718 1.4113 1.4262 1.4065 1.4155 1.4254 1.0921 1.4102 1.0947 1.4205 1.0944 1.4069 1.0956 1.4338 1.4215 1.0941 1.5276 1.1014 1.1005 1.0998 1.1077 1.1077 1.0999 1.1039 1.1038 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 16 14 14 18 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 1 1 1 30 30 31 2 2 2 33 33 34 18 18 18 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 18 29 29 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 14 24 24 15 25 25 16 26 26 17 27 27 10 15 15 11 14 14 12 17 17 16 28 28 4 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 99.2644 117.6319 129.0255 112.9525 118.001 102.9534 111.7007 111.6644 112.1076 112.033 106.5102 109.7215 128.5625 121.7148 108.8153 119.654 131.5307 109.9577 128.7433 121.299 108.552 131.537 119.911 118.8292 122.6225 118.5483 119.2521 121.5752 119.1726 118.1959 120.4525 121.3516 119.2993 121.0422 119.6584 122.8122 117.677 119.5085 119.0619 119.8975 121.0313 124.3418 114.7531 120.9051 120.3897 121.5272 118.0831 124.0008 121.5583 114.4409 106.5234 110.0755 109.203 110.3449 110.2469 110.3687 111.3696 111.3712 105.1665 109.5396 109.6515 109.6503 108.9113 108.9551 113.8851 107.1134 108.8026 108.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 19 19 15 15 15 20 20 16 16 16 18 18 29 29 14 14 29 29 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 4 4 10 10 2 2 12 12 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 15 15 19 19 19 16 16 20 20 20 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 21 11 14 30 31 32 12 17 33 34 35 10 15 10 15 3 21 3 21 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 24 14 24 8 13 8 13 15 25 15 25 7 13 7 13 16 26 16 26 17 27 17 27 4 15 4 15 1 14 1 14 2 17 2 17 16 28 16 28 1 11 1 11 13 28 13 28 36 37 38 36 37 90.1713 -90.9236 178.2543 58.6159 -62.6962 0.009 -179.9827 61.243 -61.3579 179.9429 -3.1828 177.3711 175.0951 -4.3509 -1.0285 178.9415 -179.2325 0.7375 0.0159 -179.595 -120.4593 59.9298 120.3845 -59.2264 0.0458 179.9931 120.2415 -59.8112 -120.0692 59.8781 -0.07 179.953 179.5724 -0.4047 179.8737 -0.1742 0.3042 -179.7436 0.0994 -179.9058 -179.9273 0.0675 -0.2731 179.5998 179.756 -0.3711 -0.0895 179.915 179.9586 -0.0369 -179.9472 0.0314 -0.0052 179.9734 -179.9607 0.1324 0.0337 -179.8733 -178.9797 0.4566 1.0662 -179.4975 179.9346 1.0423 0.0586 -178.8337 -179.9409 0.0504 0.0807 -179.928 0.011 -179.9682 179.9192 -0.06 -0.5607 178.3224 179.9742 -1.1426 179.938 -0.0821 -0.0541 179.9259 58.9148 -57.608 -179.4627 -121.056 122.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 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0.000000 4.382961 10.577486 1.268853 1.393705 5.615125 4.466787 5.280281 6.835235 6.663490 3.071690 5.002674 8.181894 7.912955 2.538884 3.782453 9.217216 9.099051 0.000000 1.899042 10.048778 5.864130 3.758821 6.741046 5.311412 4.813890 7.038535 6.028699 4.857052 3.624416 8.329034 6.564179 3.659591 2.859276 8.707067 7.922220 4.928436 0.000000 10.584924 1.463857 10.526309 10.406746 5.420609 6.654178 6.503650 4.292538 5.134407 7.988157 7.763469 2.887983 4.906280 9.052036 8.937704 2.454578 3.724853 11.026157 11.022966 0.000000 4.935768 12.071731 2.443841 2.457174 7.140011 5.957867 6.664822 8.337360 8.087668 4.574418 6.197367 9.695035 9.282046 3.838738 4.857298 10.701080 10.516620 1.527585 5.388759 12.546885 0.000000 6.716636 5.447090 5.121001 5.431091 1.107630 2.190916 3.179255 2.196748 3.183746 3.001670 4.441176 3.015166 4.452565 4.319211 4.885847 4.323440 4.902421 5.751920 7.035710 5.559060 7.269592 0.000000 6.717823 5.446124 5.146015 5.418722 1.107588 2.190430 3.178376 2.195788 3.181859 2.997101 4.440682 3.014357 4.449933 4.315302 4.888001 4.321918 4.899934 5.749609 7.494679 5.559267 7.250128 1.775069 0.000000 5.023996 8.056031 2.183285 2.726278 2.952385 2.191735 3.473692 4.332716 4.548910 1.092064 3.954902 5.587733 5.940109 2.170801 3.451436 6.758379 6.905765 2.763719 5.631216 8.363671 4.279715 3.068937 3.062451 0.000000 2.920784 6.863574 6.442782 4.606301 4.607906 3.459562 2.192768 4.290922 2.965226 3.957665 1.094726 5.432599 3.203139 3.459716 2.166157 5.544099 4.603207 5.931986 3.655831 7.975653 7.015755 5.319866 5.317039 5.049231 0.000000 8.656681 2.791635 7.968311 8.030758 2.926254 4.308835 4.527188 2.176288 3.460558 5.554499 5.915805 1.094387 3.957172 6.741755 6.878441 2.198420 3.469727 8.533776 9.147827 2.586739 10.059748 3.046717 3.046653 5.824765 6.416397 0.000000 5.620670 4.549569 8.296202 6.908726 4.609087 4.291586 2.960950 3.460505 2.191687 5.430060 3.195084 3.958364 1.095613 5.560013 4.598272 3.444402 2.169181 8.092242 6.124037 5.862304 9.365706 5.323660 5.320191 6.427216 2.700064 5.052747 0.000000 8.102297 2.543899 10.043407 9.035451 5.419147 5.784412 4.799904 3.908635 3.440139 7.134274 5.500291 3.446530 2.187807 7.627003 6.901870 2.163805 1.094139 10.074944 8.531844 4.005336 11.461795 5.979385 5.976468 7.962197 5.189352 4.353030 2.521278 0.000000 2.408611 10.374099 3.246679 1.030435 5.937996 4.484714 4.720005 6.791646 6.191401 3.365281 3.915353 8.197870 7.200444 2.053120 2.508677 8.970274 8.533967 2.086311 3.221122 11.082716 2.555227 6.305734 6.272944 3.730285 4.586655 8.792826 7.104605 9.381755 0.000000 2.451357 11.030500 6.640124 4.509630 7.830828 6.387170 5.855304 8.104485 7.046311 5.885793 4.600458 9.383775 7.490015 4.618491 3.824493 9.704058 8.848700 5.600957 1.101391 12.048458 5.799789 8.135577 8.564362 6.622444 4.493895 10.223845 6.953940 9.391290 3.795067 0.000000 2.500430 10.229347 5.146397 3.288633 6.539724 5.145573 4.928616 7.034329 6.204630 4.507846 3.946193 8.348428 6.919771 3.383355 3.012846 8.876815 8.244022 4.266638 1.100484 11.089553 4.715317 6.690597 7.285312 5.124743 4.241393 9.071351 6.635236 8.944597 2.895844 1.807464 0.000000 2.487930 9.360431 6.452571 4.446517 6.516446 5.192774 4.497013 6.609526 5.527501 5.017644 3.369896 7.813769 5.903158 4.021356 3.038371 8.065491 7.214185 5.655531 1.099784 10.389969 6.295997 6.794622 7.373336 5.884820 3.216378 8.680409 5.410108 7.754962 4.075155 1.805813 1.806405 0.000000 10.573646 2.133471 10.201416 10.220116 5.191861 6.491638 6.476892 4.220266 5.191906 7.776331 7.777842 2.873447 5.141997 8.897996 8.881641 2.779258 4.097572 10.765417 10.863036 1.107736 12.291084 5.112013 5.417592 8.077570 8.075133 2.380155 6.139075 4.507667 10.942489 11.908922 10.834352 10.228344 0.000000 10.577869 2.133451 10.215921 10.215980 5.193720 6.493940 6.479602 4.222339 5.194045 7.776815 7.780975 2.874918 5.143450 8.898759 8.886044 2.780070 4.098265 10.766283 11.174981 1.107684 12.281535 5.418403 5.113925 8.076850 8.076958 2.380855 6.139962 4.507445 10.926076 12.215069 11.221704 10.632588 1.809646 0.000000 11.553779 2.048182 11.626147 11.481004 6.518347 7.731756 7.515816 5.357816 6.109948 9.075818 8.733362 3.960884 5.722661 10.116139 9.948135 3.330923 4.428328 12.119905 11.972149 1.099871 13.639271 6.645764 6.646212 9.462997 8.870157 3.680406 6.597476 4.465938 12.137953 12.978551 12.074008 11.295835 1.804511 1.804456 0.000000 5.677884 12.539469 2.755582 3.182618 7.561131 6.468018 7.250738 8.810379 8.640268 5.088848 6.856934 10.138331 9.861386 4.489800 5.555662 11.187594 11.062822 2.155261 6.351480 12.955439 1.103889 7.738444 7.513885 4.678303 7.693914 10.445275 9.984785 12.024056 3.321189 6.745554 5.751198 7.263024 12.737903 12.602110 14.049418 0.000000 5.642910 12.597457 2.748259 3.191412 7.619835 6.512537 7.283106 8.864333 8.681102 5.131088 6.870023 10.197885 9.897938 4.505967 5.553780 11.241981 11.106975 2.155731 5.765204 13.021348 1.103760 7.597141 7.783675 4.734133 7.701274 10.512072 10.011931 12.065604 3.340840 6.138632 4.939988 6.650554 12.679896 12.796731 14.115619 1.775932 0.000000 4.373240 12.363598 3.366137 2.564298 7.615619 6.301190 6.790700 8.681043 8.253215 4.984956 6.102891 10.071520 9.342767 3.972415 4.702452 10.970291 10.644238 2.217346 4.836075 12.952964 1.103590 7.832652 7.801656 4.913221 6.788433 10.538154 9.296889 11.529885 2.204006 5.080992 4.283971 5.836950 12.746254 12.729344 14.032157 1.794932 1.796569 0.000000 0.5981069 0.1238713 0.1047282 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= 237 237 237 237 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11181 LenP2D= 35082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.67063526187 -1259.67665123282 -0.006015970956 -1259.92654287818 -0.249891645361 -1259.90625887866 0.020283999524 -1260.05309871970 -0.146839841042 -1260.06442000393 -0.011321284227 -1260.06550696252 -0.001086958589 -1260.06578627205 -0.000279309530 -1260.06579850281 -0.000012230762 -1260.06595978208 -0.000161279273 -1260.06596424810 -0.000004466016 -1260.06596121451 0.000003033593 -1260.06596585500 -0.000004640498 -1260.06596599446 -0.000000139460 -1260.06596600106 -0.000000006597 -1260.06596600125 -0.000000000190 -1260.06596600126 -0.000000000007 -1260.06596600129 -0.000000000035 -1260.06596600 18 1.256212582698e+03 -6.324482485838e+03 2.123326346149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67421085e-02 -4.00148721e-01 5.36739571e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028109023 -0.000673798 -0.026359708 0.028535732 -0.021254055 -0.001856359 0.032466555 0.044359490 0.005297625 -0.006151356 0.000315826 -0.000378050 -0.000132689 -0.013489561 -0.001674808 0.002105078 0.002658501 0.000536290 0.006520898 0.003832603 0.001616190 -0.006544596 0.002552324 0.000121568 -0.007554650 0.006417243 0.000436060 0.029236317 0.010434597 0.001084611 0.000568104 -0.002079781 -0.001399134 -0.015812975 0.010641253 0.000892083 0.010542957 -0.007403137 -0.000510614 -0.014471334 0.012986122 0.000762347 0.006957538 -0.008539464 0.001690517 -0.008679840 0.003462661 0.000282014 0.008388549 -0.012994828 -0.001309807 -0.027961689 -0.038293062 -0.004531043 0.005937263 -0.009434607 0.019788634 0.018149741 0.009217531 0.001352239 -0.006512055 -0.000104046 0.000325670 -0.000380100 0.009413685 0.003729103 -0.000252464 0.009936329 -0.001537551 -0.013933335 0.004460742 0.000188457 -0.000964236 -0.006491864 -0.001537781 0.006040594 0.004645715 0.000595359 -0.001417970 -0.006757052 -0.000883122 0.006100950 -0.001207382 -0.000044692 -0.005129745 -0.005787126 0.000384229 -0.004801939 -0.003436055 -0.002128448 0.000566652 0.002105062 0.005241805 0.005098150 -0.002180299 0.000278588 -0.005802013 0.005718669 0.004518858 -0.005683779 0.006604197 -0.003354073 0.005047013 -0.004013424 -0.000345769 -0.005602324 -0.003766713 -0.005400911 -0.000525157 0.003310301 0.000287781 -0.005838825 -0.005166596 0.003841841 0.044359490 0.010667159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1260.09137604821 -1260.09156892611 -0.000192877896 -1260.09156768602 0.000001240089 -1260.09166081535 -0.000093129329 -1260.09166504744 -0.000004232090 -1260.09166170791 0.000003339530 -1260.09166556935 -0.000003861446 -1260.09166569570 -0.000000126345 -1260.09166569605 -0.000000000351 -1260.09166569607 -0.000000000021 -1260.09166569607 -0.000000000004 -1260.09166570 11 1.254752212168e+03 -6.265177555663e+03 2.094549595050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094975 -18.793364 -18.735120 -14.039642 -10.007340 -9.965244 -9.959723 -9.952421 -9.939904 -9.927106 -9.916042 -9.915205 -9.912976 -9.911715 -9.910453 -9.908147 -9.907627 -9.907493 -9.904365 -9.902986 -9.901794 -7.695726 -5.718990 -5.714257 -5.704723 -0.968529 -0.948639 -0.864157 -0.809185 -0.772545 -0.742331 -0.713530 -0.699590 -0.681494 -0.674472 -0.658799 -0.635905 -0.623437 -0.587397 -0.581817 -0.548633 -0.532871 -0.519612 -0.511335 -0.478958 -0.467143 -0.445877 -0.434177 -0.426872 -0.414338 -0.406814 -0.405539 -0.400216 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57.406094 57.398655 57.406684 57.388011 57.408145 57.411835 57.409711 57.392319 57.393198 57.395040 57.406980 57.387007 57.383295 80.072939 105.846419 105.841473 495.325655 1.254752212168D+03 PT11235.500S 2017-09-12T18:52:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.200091 -0.233276 -0.229422 -0.447529 -0.697740 0.306701 0.215193 0.301743 0.179710 -0.602947 -0.395456 -0.634943 -0.379712 0.619724 -0.547843 0.349397 -0.375890 0.210039 -0.872724 -0.562554 -0.815333 0.251220 0.252285 0.329152 0.260004 0.268797 0.244219 0.249405 0.316872 0.263220 0.273268 0.265511 0.223953 0.224446 0.251949 0.239614 0.263633 0.235223 0.00000 -9.96524 -9.95972 -9.95242 -9.93990 -9.92711 -9.91604 -9.91520 -9.91298 -9.91171 -9.91045 -9.90815 -9.90763 -9.90749 -9.90436 -9.90299 -9.90179 -7.69573 -5.71899 -5.71426 -5.70472 -0.96853 -0.94864 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09498 -18.79336 -18.73512 -14.03964 -10.00734 -9.96524 -9.95972 -9.95242 -9.93990 -9.92711 -9.91604 -9.91520 -9.91298 -9.91171 -9.91045 -9.90815 -9.90763 -9.90749 -9.90436 -9.90299 -9.90179 -7.69573 -5.71899 -5.71426 -5.70472 -0.96853 -0.94864 -0.86416 -0.80919 -0.77255 -0.74233 -0.71353 -0.69959 -0.68149 -0.67447 -0.65880 -0.63590 -0.62344 -0.58740 -0.58182 -0.54863 -0.53287 -0.51961 -0.51133 -0.47896 -0.46714 -0.44588 -0.43418 -0.42687 -0.41434 -0.40681 -0.40554 -0.40022 -0.39903 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22734 0.97815 1.00736 1.06966 0.89122 1.80359 1.79868 1.79282 0.21036 0.21118 0.21218 0.76227 0.69849 0.62252 0.71753 0.60062 0.50329 1.13233 0.85936 0.94543 0.90199 1.03825 1.08493 1.30540 0.25677 0.26531 0.47527 1.13251 0.85921 0.97179 0.86368 1.27774 1.07648 1.02618 0.40639 0.26740 0.38180 1.15916 0.83108 0.82637 0.74174 0.97214 1.00793 1.13803 0.15450 0.14971 0.46454 1.17420 0.81413 0.72001 0.69328 0.85745 0.91323 0.93160 0.19115 0.16183 0.24533 1.17438 0.81369 0.75230 0.45339 0.92625 0.89714 0.76014 -0.12821 -0.18124 0.20882 1.17433 0.81372 0.75197 0.45333 0.91090 0.91717 0.78968 -0.05053 -0.19040 0.21068 1.17439 0.81370 0.75172 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0.21136 0.08099 0.18441 1.17419 0.81431 0.72627 0.71840 0.86516 0.93380 0.93794 0.15369 0.22029 0.24064 0.50495 0.24664 0.50491 0.24583 0.50372 0.17323 0.51403 0.22315 0.51543 0.22962 0.51615 0.24380 0.51154 0.23842 0.48253 0.21121 0.50651 0.23808 0.50730 0.22575 0.50726 0.21765 0.51183 0.26721 0.51183 0.26686 0.51296 0.24109 0.50377 0.24014 0.50399 0.24196 0.51097 0.26838 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 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.151714 -0.265027 -0.263184 -0.445191 -0.702205 0.323349 0.219154 0.306479 0.170678 -0.579512 -0.412539 -0.585020 -0.369887 0.612450 -0.531849 0.330381 -0.367346 0.210963 -0.834149 -0.535885 -0.784684 0.248410 0.249263 0.323050 0.262821 0.254948 0.240048 0.250038 0.306262 0.255412 0.266946 0.275089 0.220962 0.221313 0.245950 0.256093 0.254053 0.220651 0.00000 6.66343239e-02 -3.11232386e-01 4.86160718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1694 -0.7911 1.2357 1.4770 -107.3157 -125.7545 -133.7663 23.3571 -0.6167 -4.6630 14.9632 -3.4757 -11.4875 23.3571 -0.6167 -4.6630 18.4523 33.0411 13.7542 87.1799 57.4054 20.2346 14.0773 26.8888 14.0588 31.1660 -9133.5154 -2283.4895 -298.3533 199.6113 89.6619 -198.3585 -101.8668 29.1987 -39.1839 -2022.7608 -1823.4074 -431.5737 -67.0314 -29.9223 -120.8536 0 -1260.0916657 5.309E-9 1.954E-5 11.1247466,-2.5840826,-8.540664,17.3654455,-0.4585155,-3.4668289 C01 [X(C17H17N1O2S1)] 0.0666343 -0.3112324 0.4861607 @ 0.000002768 -0.000010414 -0.000015293 0.000012133 0.000000227 -0.000010090 -0.000006324 -0.000080170 0.000000746 0.000006583 -0.000025079 0.000005602 0.000000871 -0.000006046 -0.000003406 -0.000003967 -0.000006906 -0.000002169 0.000004133 0.000002950 -0.000001397 0.000001232 0.000002927 -0.000002419 -0.000000223 0.000000354 0.000000686 0.000014285 0.000000057 0.000005957 0.000000937 -0.000004034 0.000006860 0.000000626 -0.000000083 -0.000003458 -0.000002683 0.000000067 0.000000614 -0.000044743 0.000014889 0.000010899 0.000019295 -0.000002471 -0.000001702 -0.000012259 -0.000002361 0.000011334 0.000003182 0.000000334 0.000001846 0.000020101 0.000137073 -0.000030842 -0.000003634 -0.000003916 0.000018479 -0.000001170 0.000002854 0.000002216 -0.000038079 0.000069383 -0.000001525 -0.000000024 0.000002757 -0.000001614 -0.000000196 -0.000001985 -0.000001248 0.000002293 -0.000003572 -0.000005788 -0.000000313 0.000000379 0.000001461 0.000000129 -0.000001190 -0.000002451 -0.000000411 0.000000805 0.000003635 -0.000000021 0.000000360 0.000002406 -0.000016002 -0.000015545 -0.000001894 0.000001692 0.000003973 0.000003088 -0.000004554 0.000009460 0.000001620 -0.000000299 0.000004196 0.000001199 -0.000001579 0.000000748 -0.000002373 0.000002038 -0.000000811 -0.000002699 -0.000002157 -0.000001420 -0.000000898 0.000016972 -0.000030882 -0.000004852 -0.000007893 -0.000027291 0.000017684 0.000037263 -0.000029618 -0.000000212 282.25239999999985 AuxInfo=1/0/N:21,20,19,17,13,5,12,10,11,18,8,6,16,9,7,14,15,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s1;s2;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178949 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,19,17,13,5,12,10,11,18,8,6,16,9,7,14,15,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s1;s2;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6961.inp" -scrdir="/scratch/" chk=000178949-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 000178949 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000040 0.029796 0.007340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.7840588665 252 584 252 79 79 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 38 38 38 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 0 282.25239999999985 AuxInfo=1/0/N:21,20,19,17,13,5,12,10,11,18,8,6,16,9,7,14,15,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s1;s2;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.609831 0.000000 5.371617 10.237444 0.000000 3.037042 9.800557 2.351639 0.000000 6.167350 5.132090 5.129980 5.126897 0.000000 4.660715 6.114309 4.268608 3.753542 1.524613 0.000000 4.139185 5.673935 5.359438 4.256246 2.415429 1.428339 0.000000 6.488714 3.746974 6.508069 6.125009 1.525472 2.386249 2.352845 0.000000 5.451050 4.219551 6.604525 5.707464 2.417875 2.358491 1.471830 1.426151 0.000000 4.179740 7.505819 2.915426 2.497410 2.636034 1.400665 2.470918 3.764556 3.694144 0.000000 2.822053 6.804208 5.413886 3.745117 3.749635 2.454933 1.411318 3.740089 2.629179 2.863150 0.000000 7.825904 2.498759 7.768917 7.520990 2.644031 3.770890 3.692770 1.406511 2.469074 5.123395 5.031108 0.000000 6.047320 3.688473 7.950594 6.849852 3.757223 3.749532 2.633051 2.459852 1.415510 5.036745 3.346194 2.862800 0.000000 2.853206 8.400124 2.997156 1.418872 3.897436 2.432953 2.839089 4.759986 4.288894 1.425448 2.475707 6.164271 5.444588 0.000000 1.853570 8.079613 4.407592 2.441053 4.316255 2.807151 2.434278 4.734762 3.860408 2.470005 1.410236 6.110346 4.733869 1.433771 0.000000 8.234718 1.405068 8.932427 8.407744 3.893221 4.750548 4.269155 2.425693 2.818754 6.148985 5.419963 1.420472 2.454283 7.003040 6.679011 0.000000 7.453648 2.380623 9.010670 8.117351 4.325183 4.742940 3.861224 2.815196 2.435638 6.113366 4.730376 2.472347 1.406935 6.700120 6.099130 1.421477 0.000000 4.382961 10.577487 1.268853 1.393705 5.615126 4.466787 5.280281 6.835236 6.663490 3.071690 5.002674 8.181894 7.912955 2.538884 3.782453 9.217217 9.099051 0.000000 1.899043 10.048777 5.864131 3.758821 6.741046 5.311412 4.813889 7.038534 6.028699 4.857051 3.624416 8.329034 6.564178 3.659591 2.859276 8.707066 7.922220 4.928437 0.000000 10.584924 1.463857 10.526309 10.406746 5.420609 6.654178 6.503651 4.292539 5.134407 7.988157 7.763469 2.887983 4.906280 9.052036 8.937705 2.454578 3.724853 11.026157 11.022966 0.000000 4.935768 12.071730 2.443841 2.457174 7.140011 5.957867 6.664822 8.337359 8.087667 4.574417 6.197367 9.695035 9.282046 3.838738 4.857298 10.701080 10.516619 1.527585 5.388759 12.546885 0.000000 6.716636 5.447090 5.121001 5.431091 1.107629 2.190917 3.179256 2.196749 3.183747 3.001670 4.441176 3.015166 4.452566 4.319211 4.885848 4.323440 4.902422 5.751921 7.035711 5.559061 7.269592 0.000000 6.717823 5.446124 5.146016 5.418722 1.107588 2.190430 3.178375 2.195788 3.181859 2.997101 4.440682 3.014356 4.449933 4.315302 4.888001 4.321918 4.899934 5.749610 7.494678 5.559267 7.250128 1.775070 0.000000 5.023996 8.056030 2.183285 2.726278 2.952384 2.191734 3.473692 4.332715 4.548909 1.092064 3.954902 5.587733 5.940109 2.170801 3.451436 6.758379 6.905765 2.763720 5.631216 8.363671 4.279715 3.068937 3.062451 0.000000 2.920784 6.863574 6.442783 4.606300 4.607907 3.459563 2.192768 4.290922 2.965226 3.957665 1.094726 5.432600 3.203140 3.459715 2.166157 5.544099 4.603208 5.931987 3.655830 7.975654 7.015754 5.319867 5.317039 5.049231 0.000000 8.656681 2.791636 7.968310 8.030757 2.926253 4.308835 4.527188 2.176289 3.460558 5.554499 5.915805 1.094387 3.957172 6.741754 6.878441 2.198421 3.469727 8.533776 9.147826 2.586740 10.059747 3.046717 3.046653 5.824765 6.416397 0.000000 5.620670 4.549569 8.296202 6.908726 4.609087 4.291586 2.960950 3.460505 2.191686 5.430060 3.195083 3.958364 1.095613 5.560012 4.598272 3.444402 2.169181 8.092242 6.124037 5.862304 9.365705 5.323660 5.320190 6.427216 2.700064 5.052747 0.000000 8.102298 2.543899 10.043407 9.035451 5.419147 5.784412 4.799904 3.908634 3.440139 7.134274 5.500291 3.446530 2.187807 7.627003 6.901871 2.163804 1.094139 10.074944 8.531844 4.005336 11.461795 5.979386 5.976468 7.962197 5.189352 4.353030 2.521279 0.000000 2.408610 10.374099 3.246680 1.030436 5.937997 4.484715 4.720005 6.791646 6.191401 3.365281 3.915353 8.197871 7.200444 2.053121 2.508677 8.970274 8.533967 2.086311 3.221123 11.082716 2.555227 6.305734 6.272945 3.730285 4.586656 8.792826 7.104605 9.381755 0.000000 2.451358 11.030500 6.640125 4.509630 7.830828 6.387171 5.855304 8.104485 7.046311 5.885793 4.600458 9.383776 7.490016 4.618491 3.824493 9.704058 8.848700 5.600957 1.101392 12.048459 5.799789 8.135578 8.564363 6.622445 4.493895 10.223845 6.953940 9.391291 3.795067 0.000000 2.500431 10.229347 5.146397 3.288632 6.539724 5.145573 4.928616 7.034329 6.204630 4.507846 3.946193 8.348428 6.919771 3.383355 3.012846 8.876815 8.244022 4.266638 1.100484 11.089553 4.715316 6.690597 7.285312 5.124743 4.241392 9.071351 6.635236 8.944596 2.895844 1.807465 0.000000 2.487930 9.360431 6.452571 4.446516 6.516447 5.192774 4.497013 6.609525 5.527500 5.017644 3.369896 7.813769 5.903158 4.021356 3.038371 8.065491 7.214185 5.655530 1.099783 10.389969 6.295996 6.794622 7.373336 5.884820 3.216378 8.680409 5.410108 7.754962 4.075154 1.805813 1.806405 0.000000 10.573646 2.133471 10.201415 10.220115 5.191860 6.491637 6.476892 4.220267 5.191906 7.776331 7.777842 2.873447 5.141997 8.897995 8.881641 2.779258 4.097571 10.765417 10.863035 1.107737 12.291084 5.112013 5.417591 8.077569 8.075133 2.380155 6.139075 4.507667 10.942489 11.908922 10.834352 10.228344 0.000000 10.577869 2.133451 10.215920 10.215978 5.193719 6.493939 6.479601 4.222338 5.194045 7.776815 7.780974 2.874917 5.143449 8.898758 8.886043 2.780070 4.098265 10.766283 11.174980 1.107684 12.281534 5.418402 5.113925 8.076849 8.076958 2.380855 6.139961 4.507444 10.926075 12.215069 11.221703 10.632588 1.809646 0.000000 11.553779 2.048182 11.626146 11.481003 6.518347 7.731755 7.515816 5.357816 6.109948 9.075818 8.733361 3.960883 5.722661 10.116138 9.948135 3.330923 4.428328 12.119905 11.972148 1.099870 13.639270 6.645763 6.646211 9.462996 8.870157 3.680406 6.597476 4.465937 12.137953 12.978551 12.074008 11.295835 1.804511 1.804456 0.000000 5.677883 12.539469 2.755582 3.182618 7.561131 6.468018 7.250737 8.810379 8.640267 5.088848 6.856934 10.138331 9.861386 4.489800 5.555661 11.187594 11.062822 2.155260 6.351479 12.955439 1.103889 7.738444 7.513885 4.678303 7.693913 10.445275 9.984785 12.024056 3.321188 6.745554 5.751198 7.263024 12.737902 12.602109 14.049417 0.000000 5.642910 12.597457 2.748259 3.191412 7.619835 6.512537 7.283105 8.864333 8.681102 5.131087 6.870023 10.197885 9.897938 4.505967 5.553780 11.241981 11.106975 2.155731 5.765203 13.021348 1.103760 7.597140 7.783675 4.734134 7.701274 10.512071 10.011931 12.065604 3.340839 6.138631 4.939987 6.650553 12.679896 12.796730 14.115618 1.775933 0.000000 4.373240 12.363598 3.366137 2.564298 7.615619 6.301190 6.790700 8.681043 8.253215 4.984956 6.102892 10.071520 9.342768 3.972415 4.702452 10.970291 10.644239 2.217345 4.836076 12.952964 1.103590 7.832653 7.801656 4.913221 6.788433 10.538154 9.296889 11.529885 2.204006 5.080993 4.283971 5.836950 12.746254 12.729344 14.032156 1.794931 1.796568 0.000000 C17H17NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:21,20,19,17,13,5,12,10,11,18,8,6,16,9,7,14,15,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s1;s2;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981068 0.1238713 0.1047282 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= 13530 NPrTT= 68387 LenC2= 11181 LenP2D= 35082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.71728366337 -1259.66285635475 0.054427308617 -1259.93572346134 -0.272867106592 -1259.98341716177 -0.047693700425 -1260.08683395071 -0.103416788942 -1260.09039399513 -0.003560044418 -1260.09124494058 -0.000850945457 -1260.09150077926 -0.000255838672 -1260.09151293047 -0.000012151213 -1260.09168740275 -0.000174472283 -1260.09169323429 -0.000005831535 -1260.09169030603 0.000002928257 -1260.09169392207 -0.000003616044 -1260.09169401560 -0.000000093523 -1260.09169401869 -0.000000003089 -1260.09169401890 -0.000000000211 -1260.09169401897 -0.000000000068 -1260.09169401894 0.000000000024 -1260.09169402 18 1.254752022023e+03 -6.265177123779e+03 2.094549348870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 9.81D+02 2.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.07D+02 2.83D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.73D-01 8.30D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 7.00D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.72D-08 2.55D-05. 15 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.14D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.17D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.903 -2.472 228.136 1.078 -3.839 114.001 664.112 -17.039 482.546 -3.044 -25.993 190.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4203S 2017-09-12T19:09:50.000+02:00 -88.09498 -18.79336 -18.73512 -14.03964 -10.00734 -9.96525 -9.95972 -9.95242 -9.93991 -9.92711 -9.91605 -9.91521 -9.91298 -9.91172 -9.91046 -9.90815 -9.90763 -9.90750 -9.90437 -9.90299 -9.90180 -7.69573 -5.71899 -5.71426 -5.70472 -0.96853 -0.94864 -0.86416 -0.80919 -0.77255 -0.74233 -0.71353 -0.69959 -0.68150 -0.67447 -0.65880 -0.63591 -0.62344 -0.58740 -0.58182 -0.54864 -0.53287 -0.51961 -0.51134 -0.47896 -0.46714 -0.44588 -0.43418 -0.42687 -0.41434 -0.40682 -0.40554 -0.40022 -0.39903 -0.39445 -0.38730 -0.38550 -0.37440 -0.37052 -0.36276 -0.36077 -0.34988 -0.34757 -0.34047 -0.33413 -0.33121 -0.31688 -0.30875 -0.30259 -0.29079 -0.28483 -0.27888 -0.26058 -0.22925 -0.22157 -0.21365 -0.21270 -0.20211 -0.17374 -0.06273 -0.05309 -0.03481 -0.02155 0.00356 0.01428 0.02215 0.04227 0.06200 0.08284 0.08359 0.09278 0.09509 0.10352 0.10905 0.11495 0.12969 0.13394 0.13681 0.13795 0.14649 0.14980 0.15381 0.16184 0.16523 0.16729 0.17340 0.17429 0.18746 0.19152 0.19862 0.20416 0.21370 0.21868 0.21896 0.22606 0.22921 0.23607 0.23752 0.24239 0.25377 0.25847 0.26204 0.26861 0.27106 0.27542 0.28456 0.28635 0.28716 0.30045 0.30979 0.31299 0.31878 0.32728 0.33226 0.33241 0.33916 0.34737 0.35580 0.36461 0.36949 0.37498 0.38320 0.39322 0.39659 0.40018 0.40245 0.40646 0.41101 0.41373 0.42520 0.43586 0.44341 0.44691 0.45406 0.45884 0.48296 0.48665 0.48807 0.50063 0.50218 0.51903 0.52831 0.53431 0.53620 0.54453 0.55903 0.58229 0.59254 0.60642 0.61231 0.62206 0.64121 0.64533 0.65360 0.66354 0.67154 0.71788 0.72588 0.73965 0.74970 0.77460 0.78184 0.78768 0.79117 0.80145 0.82211 0.85183 0.85358 0.86676 0.88370 0.89397 0.92162 0.93619 0.95512 0.97111 0.97203 0.98118 0.99965 1.02336 1.03216 1.03940 1.03990 1.04503 1.05459 1.07016 1.07795 1.08983 1.10403 1.11317 1.11965 1.14248 1.16802 1.17901 1.18804 1.19776 1.22415 1.22966 1.23613 1.25390 1.32078 1.39400 1.40009 1.44658 1.45413 1.49243 1.69475 1.78968 5.13721 5.19195 5.19524 7.50541 22.27820 22.41286 22.45080 22.51064 22.52899 22.54127 22.58412 22.60918 22.62193 22.62366 22.66469 22.67979 22.73057 22.74672 22.76839 22.80141 22.83064 31.50167 41.54739 41.55900 191.76277 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 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.151696 -0.265031 -0.263171 -0.445231 -0.702165 0.323191 0.219092 0.306422 0.170631 -0.579387 -0.412517 -0.585028 -0.369885 0.612580 -0.531865 0.330373 -0.367287 0.211002 -0.834144 -0.535882 -0.784724 0.248409 0.249268 0.323021 0.262816 0.254985 0.240073 0.250027 0.306257 0.255407 0.266951 0.275081 0.220956 0.221316 0.245955 0.256093 0.254052 0.220665 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 S O O N C C C C C C C C C C C C C C C C C 0.151696 -0.265031 -0.263171 -0.138975 -0.204488 0.323191 0.219092 0.306422 0.170631 -0.256366 -0.149702 -0.330043 -0.129812 0.612580 -0.531865 0.330373 -0.117260 0.211002 -0.036706 0.152345 -0.053915 0.00000 -3.68572136e-02 2.97270997e-01 4.97826897e-01 3.99903234e+02 -2.47245162e+00 2.28136091e+02 1.07783886e+00 -3.83933525e+00 1.14000995e+02 -2.0366 0.0012 0.0013 0.0022 3.2595 5.4937 33.4280 37.4394 44.9097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3913 37.4316 44.8760 54.5387 77.3579 84.9406 92.3575 115.0978 134.3991 147.5592 151.3360 182.5576 196.0547 214.0344 226.0494 240.2914 272.8751 289.7138 316.2222 337.6089 381.5805 411.3104 440.7323 443.5824 454.3218 459.5046 530.3752 544.0159 550.4007 571.1332 592.3458 627.8529 633.7679 651.5179 676.6985 710.5026 732.0636 759.3702 761.2061 781.3581 797.8769 829.5788 850.0213 898.1344 900.7297 918.2323 927.9833 956.5655 958.5886 968.4798 975.8776 986.0081 990.9114 1007.9396 1018.2325 1040.8002 1100.7911 1112.5572 1133.6993 1141.3095 1148.6786 1157.0460 1193.8960 1203.1694 1230.7984 1232.6781 1255.1747 1285.9143 1311.5981 1340.4384 1358.2901 1375.6187 1388.3922 1423.4201 1424.5081 1428.7720 1442.9543 1447.4388 1450.7355 1457.9275 1460.2906 1466.5668 1467.8610 1473.3856 1490.3032 1499.5180 1577.4323 1591.7030 1614.4935 1620.0439 1623.3242 2957.2704 2985.3130 2995.5500 3012.2565 3029.8328 3044.3353 3095.5692 3099.5483 3123.9489 3134.6436 3136.5361 3140.5881 3146.1447 3150.0634 3169.0932 3175.7304 3391.4153 3.2945 2.8598 1.7079 2.5913 3.3074 3.8560 4.1111 4.2265 1.2247 3.0706 4.2851 2.8954 3.7292 2.7730 7.1556 1.5396 2.5396 5.0552 5.2318 5.6304 5.7936 3.9626 3.2615 4.9314 4.6278 3.4563 4.8227 4.4151 3.1868 5.1548 3.3726 5.5581 6.8152 3.7989 6.9393 5.7942 3.6072 5.8060 2.8430 4.7896 1.2810 1.4702 1.4785 1.5075 4.1300 1.6272 4.9963 1.3694 3.2946 1.1767 1.8067 1.2959 4.1257 1.8668 5.3536 1.6274 2.0057 1.2603 1.1529 1.8421 1.4808 1.4696 3.1044 1.6163 3.5254 1.6171 2.0367 1.4751 3.6018 1.1721 4.5741 5.4065 1.2148 1.3989 3.2339 1.6322 1.0582 2.5545 1.0464 2.2182 1.0732 1.0518 1.1124 1.0990 3.7705 2.4619 6.3764 7.5423 4.6471 7.8704 7.0758 1.0331 1.0609 1.0358 1.0278 1.0992 1.1038 1.0979 1.1011 1.0992 1.0894 1.1049 1.1055 1.0922 1.0911 1.0955 1.0933 1.0768 0.0022 0.0024 0.0020 0.0045 0.0117 0.0164 0.0207 0.0330 0.0130 0.0394 0.0578 0.0569 0.0845 0.0748 0.2154 0.0524 0.1114 0.2500 0.3082 0.3781 0.4970 0.3950 0.3733 0.5717 0.5628 0.4300 0.7993 0.7699 0.5688 0.9907 0.6972 1.2909 1.6128 0.9501 1.8722 1.7234 1.1390 1.9726 0.9706 1.7228 0.4805 0.5961 0.6294 0.7165 1.9742 0.8083 2.5350 0.7383 1.7837 0.6503 1.0138 0.7423 2.3868 1.1174 3.2703 1.0387 1.4320 0.9191 0.8731 1.4138 1.1512 1.1592 2.6071 1.3785 3.1465 1.4477 1.8905 1.4371 3.6506 1.2408 4.9721 6.0279 1.3797 1.6700 3.8664 1.9631 1.2981 3.1533 1.2975 2.7779 1.3483 1.3329 1.4122 1.4056 4.9340 3.2616 9.3482 11.2584 7.1368 12.1703 10.9859 5.3232 5.5708 5.4764 5.4947 5.9454 6.0275 6.1984 6.2324 6.3200 6.3067 6.4042 6.4244 6.3693 6.3791 6.4822 6.4962 7.2971 2.4388 1.2685 0.1114 4.7497 6.0295 2.0501 2.0239 2.8723 0.8662 1.5500 3.3097 1.4269 1.7505 6.5721 1.5833 0.0103 0.8315 4.2955 1.9008 2.7328 4.7051 1.4101 2.5639 21.2577 3.6865 13.1970 6.5539 2.3097 1.4160 7.2025 0.0620 11.7307 4.0919 3.5466 1.8501 3.1130 2.7848 3.0170 2.4937 5.8300 39.0310 44.4574 33.3400 11.2688 7.5498 0.5491 5.8983 1.8381 10.7554 4.3869 31.4428 30.7985 20.5782 40.3309 19.1208 14.0506 33.3276 0.2424 0.0992 9.2019 26.5163 21.9860 90.8606 1.7519 15.6697 56.6400 244.5569 9.6231 11.0137 8.7210 112.0621 15.4810 68.3290 55.0590 72.9591 38.0673 21.6677 28.8466 13.4338 121.7486 26.0218 13.5250 26.7987 65.3492 41.0544 488.3388 121.9530 16.6157 100.5189 2.1528 125.0712 80.2057 12.2189 15.1612 28.7756 6.0262 49.9214 7.9496 19.3892 30.7775 9.7200 12.3547 11.0760 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