Gaussian 09 GINC-KIMIK2024 CBGUSER 000262571 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1555999999998 0 1 AuxInfo=1/0/N:14,15,13,21,19,20,11,12,22,17,18,16,10,7,9,8,1,2,5,6,3,4/E:(1,2)(19,20)(21,22)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:39OO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s10;s12;s12;s1s2s10;s7;s8s17;s17;s18;s19;s9s20s21;s11;s11;s12;s13;s13;s13;s7;s14;s14;s14;s15;s15;s15;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28638.inp" -scrdir="/scratch/" chk=000262571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 16 38 16 8 8 9 9 10 17 29 18 22 11 13 16 12 23 24 14 15 25 26 27 28 30 31 32 33 34 35 18 19 20 21 36 22 37 22 39 1.3704 0.9999 1.2058 1.2178 1.2313 1.2216 1.2198 1.4942 1.3628 1.0593 1.4557 1.4646 1.5411 1.5356 1.5508 1.5464 1.1149 1.1121 1.5309 1.5296 1.1259 1.0982 1.0994 1.1012 1.0948 1.0957 1.0978 1.0953 1.0975 1.098 1.4432 1.4402 1.409 1.3686 1.0936 1.3893 1.1069 1.4244 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 17 3 3 4 5 5 6 7 7 7 11 11 13 10 10 10 12 12 23 11 11 11 14 14 15 10 10 10 26 26 27 12 12 12 30 30 31 12 12 12 33 33 34 1 1 2 7 7 18 8 8 17 17 17 21 18 18 22 19 19 22 9 9 20 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 17 29 29 4 18 18 6 22 22 11 13 16 13 16 16 12 23 24 23 24 24 14 15 25 15 25 25 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 2 10 10 18 19 19 17 20 20 21 36 36 22 37 37 22 39 39 20 21 21 112.2513 125.9495 115.2867 118.7088 123.5211 118.2453 118.2327 124.8928 117.375 117.7322 113.8092 110.145 105.3967 111.2689 109.7268 106.0445 119.3522 106.972 108.5863 107.7239 108.0017 105.3626 113.2728 113.1233 104.8118 110.6955 107.0992 107.3016 112.4726 112.1196 111.0986 106.6311 107.0789 107.1118 112.2772 112.4887 110.6561 107.871 107.0904 106.118 112.0579 112.5901 110.7193 108.2629 106.9767 105.8901 120.9641 110.205 128.8125 120.653 122.2328 117.1099 123.2806 116.5214 120.1978 121.8096 118.6446 119.5443 120.5723 119.3233 120.1043 120.0992 121.4852 118.4155 120.5185 119.3022 120.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 38 38 17 17 17 29 29 29 10 10 29 29 3 3 4 4 5 5 6 6 7 7 7 13 13 13 16 16 16 7 7 7 11 11 11 16 16 16 7 7 11 11 13 13 10 10 10 23 23 23 24 24 24 11 11 11 15 15 15 25 25 25 11 11 11 14 14 14 25 25 25 7 7 19 19 7 7 18 18 8 8 17 17 17 17 36 36 18 18 37 37 19 19 39 39 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 10 10 10 10 10 10 17 17 17 17 18 18 18 18 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 10 11 13 16 11 13 16 18 19 18 19 17 20 17 20 20 21 20 21 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 14 15 25 14 15 25 14 15 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 20 8 20 21 36 21 36 22 37 22 37 22 39 22 39 9 21 9 21 9 20 9 20 0.4104 178.982 -61.8561 63.8898 177.867 115.3959 -118.8583 -4.881 179.9085 -0.8692 2.7415 -178.0361 179.351 -0.8441 -0.9873 178.8176 -179.7835 -0.0828 0.2027 179.9034 -53.5358 -176.0024 70.7404 -178.6849 58.8486 -54.4087 64.2723 -58.1942 -171.4515 -70.4212 49.7422 169.5613 56.7517 176.915 -63.2658 176.0156 -63.8211 55.998 -179.2983 -0.8702 57.7746 -123.7974 -62.4973 115.9308 71.3167 -55.6946 -172.2725 -166.5886 66.4001 -50.1777 -53.2416 179.7471 63.1693 41.9106 -79.9947 161.5042 170.188 48.2827 -70.2185 -73.1432 164.9515 46.4504 -46.238 76.0932 -165.5848 -174.5963 -52.2652 66.0568 68.8599 -168.8089 -50.4869 -2.9889 177.213 177.75 -2.048 -177.4153 3.0325 1.8331 -177.719 -178.8632 0.9787 0.9481 -179.21 -0.4809 179.6648 179.0674 -0.7869 -179.8295 0.4724 0.3299 -179.3682 179.5803 -0.7179 -0.561 179.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12183 LenP2D= 39108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00270 0.00317 0.00359 0.00487 0.00654 0.00836 0.00887 0.01018 0.01329 0.01507 0.01610 0.01684 0.01854 0.01927 0.02043 0.02074 0.02076 0.02120 0.02232 0.03095 0.03442 0.04252 0.04549 0.04699 0.04895 0.05117 0.05259 0.05369 0.05467 0.05589 0.05619 0.05626 0.05745 0.05983 0.07808 0.09562 0.09733 0.09795 0.13162 0.14910 0.15561 0.15909 0.15973 0.15993 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16032 0.16045 0.16082 0.16411 0.18131 0.18742 0.22104 0.22319 0.22871 0.23831 0.24372 0.24717 0.24947 0.24992 0.25000 0.25051 0.25351 0.25595 0.25757 0.27095 0.27956 0.28668 0.29298 0.29370 0.30502 0.30952 0.32087 0.32356 0.32840 0.33126 0.33232 0.33559 0.33754 0.33816 0.33913 0.33921 0.33942 0.34198 0.34232 0.34302 0.34371 0.34966 0.36245 0.37000 0.37701 0.38561 0.40838 0.42650 0.43610 0.46252 0.47727 0.49818 0.50799 0.53643 0.59128 0.83520 0.89200 0.94852 0.96144 1.01588 RFO step: Lambda=-2.01731202D-07. 1 2 3 0.00138448 0.00000295 0.00000000 0.00000254 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.62871 1.88035 2.36039 2.43451 2.47651 2.44912 2.44286 2.80419 2.58160 1.97144 2.77282 2.77669 2.97273 2.95825 2.92309 2.94898 2.09098 2.09071 2.92786 2.92749 2.10087 2.08092 2.08591 2.08127 2.08962 2.08626 2.08934 2.08901 2.08831 2.08883 2.75486 2.72581 2.66463 2.62755 2.05760 2.64322 2.06552 2.68449 2.06605 1.90968 2.25410 2.02691 2.00165 2.13190 2.08067 2.07061 2.16547 2.05248 2.06523 2.01101 1.94548 1.81609 1.91643 1.92054 1.84463 2.11273 1.83663 1.87759 1.88704 1.88167 1.85287 2.00420 1.99389 1.80131 1.92819 1.86016 1.86039 1.94497 1.92560 1.91483 1.88560 1.89319 1.89866 1.95253 1.95150 1.91597 1.88799 1.87907 1.87364 1.94946 1.95310 1.91648 1.89511 1.88159 1.86479 2.14013 1.94704 2.19542 2.11797 2.15146 2.01369 2.13711 2.01723 2.12884 2.13970 2.08029 2.06318 2.08731 2.08724 2.10864 2.09035 2.11676 2.07607 2.08887 2.08794 2.10636 0.02125 3.12768 -1.11924 1.07973 3.05986 2.05955 -2.02467 -0.04454 -3.11515 0.03815 -0.01031 -3.14019 3.13483 -0.00897 -0.00984 3.12955 -3.13840 -0.00202 0.00313 3.13951 -0.94527 -3.08669 1.22629 3.12412 0.98270 -0.98750 1.10075 -1.04067 -3.01087 -1.16415 0.93050 3.02203 1.08601 -3.10253 -1.01100 -3.12637 -1.03172 1.05981 -3.11593 -0.01085 1.00340 -2.17470 -1.06467 2.04041 1.14690 -1.10690 -3.11927 -3.01903 1.01036 -1.00201 -1.02276 3.00663 0.99426 0.82400 -1.29678 2.90893 3.10995 0.98917 -1.08830 -1.15879 3.00361 0.92614 -0.86633 1.26262 -2.95279 3.12552 -1.02872 1.03906 1.11122 -3.04301 -0.97524 -0.00665 3.13728 3.12410 -0.01515 -3.13811 0.01028 0.01455 -3.12024 -3.13345 0.00575 0.00595 -3.13804 -0.00474 3.14046 3.13012 -0.00787 3.14121 0.00490 0.00205 -3.13427 3.14128 -0.00559 -0.00383 3.13249 0.00003 0.00000 0.00002 0.00001 0.00011 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00009 0.00009 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00009 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00011 -0.00001 0.00012 0.00024 0.00000 0.00018 0.00021 0.00003 0.00001 -0.00013 0.00024 0.00010 -0.00007 0.00008 0.00007 0.00005 -0.00002 0.00003 0.00007 0.00002 -0.00010 0.00002 0.00001 0.00003 0.00006 0.00003 0.00005 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00005 0.00009 0.00000 0.00005 -0.00006 -0.00002 -0.00002 -0.00009 -0.00007 0.00008 -0.00001 0.00005 -0.00005 0.00000 -0.00006 0.00002 0.00003 -0.00004 0.00019 0.00004 -0.00018 0.00010 -0.00010 -0.00002 -0.00006 -0.00004 0.00007 0.00006 -0.00002 -0.00002 0.00012 -0.00013 0.00005 -0.00002 -0.00002 0.00001 -0.00013 -0.00007 0.00013 -0.00007 0.00014 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0.00101 -0.00072 -0.00023 0.00009 0.00030 -0.00109 -0.00076 -0.00056 0.00004 -0.00031 0.00087 0.00053 -0.00058 -0.00066 -0.00090 -0.00099 0.00008 0.00006 -0.00025 -0.00028 0.00037 0.00035 0.00026 0.00023 0.00020 0.00012 -0.00013 -0.00016 -0.00024 -0.00040 -0.00042 -0.00052 -0.00025 -0.00027 -0.00037 -0.00028 -0.00030 -0.00039 -0.00224 -0.00404 -0.00191 -0.00371 -0.00227 -0.00407 -0.00052 -0.00026 -0.00039 -0.00042 -0.00015 -0.00028 -0.00049 -0.00023 -0.00035 0.00098 0.00098 0.00092 0.00068 0.00067 0.00062 0.00083 0.00083 0.00077 -0.00043 -0.00032 -0.00020 -0.00012 -0.00001 0.00011 -0.00029 -0.00017 -0.00005 -0.00041 -0.00032 -0.00009 0.00000 0.00030 0.00039 -0.00003 0.00006 0.00008 0.00007 0.00000 -0.00001 0.00006 0.00006 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00006 -0.00004 -0.00006 0.00004 0.00000 -0.00006 -0.00010 -0.00005 -0.00011 -0.00010 0.00017 0.00004 -0.00003 0.00033 0.00030 -0.00006 -0.00009 0.00013 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00013 -0.00023 0.00012 0.00003 -0.00004 0.00001 0.00008 -0.00004 -0.00004 -0.00007 0.00013 -0.00017 0.00011 -0.00019 0.00019 0.00008 0.00002 -0.00003 -0.00001 -0.00008 0.00002 -0.00015 0.00000 -0.00001 0.00003 0.00008 0.00007 0.00020 0.00002 0.00004 -0.00006 -0.00013 -0.00007 0.00000 0.00005 0.00006 -0.00005 -0.00004 -0.00002 0.00001 0.00008 -0.00003 0.00001 -0.00012 0.00005 0.00000 -0.00013 0.00007 0.00008 -0.00005 -0.00003 0.00015 -0.00011 -0.00004 0.00007 -0.00008 0.00001 0.00003 -0.00002 -0.00001 -0.00006 0.00002 0.00005 -0.00002 -0.00002 0.00003 0.00107 -0.00086 0.00048 0.00069 0.00088 -0.00033 -0.00012 0.00007 -0.00015 -0.00018 0.00064 0.00061 -0.00031 -0.00040 -0.00030 -0.00039 0.00006 0.00000 -0.00007 -0.00013 0.00005 -0.00001 -0.00003 -0.00017 -0.00022 -0.00025 -0.00035 -0.00041 -0.00043 -0.00102 -0.00095 -0.00101 -0.00092 -0.00086 -0.00091 -0.00098 -0.00092 -0.00097 -0.00413 -0.00614 -0.00384 -0.00584 -0.00398 -0.00598 -0.00001 0.00009 0.00001 0.00007 0.00016 0.00009 0.00005 0.00014 0.00006 -0.00007 -0.00004 -0.00008 -0.00017 -0.00014 -0.00018 -0.00003 0.00000 -0.00004 -0.00002 0.00006 0.00015 0.00016 0.00023 0.00033 0.00001 0.00009 0.00018 -0.00026 -0.00016 -0.00023 -0.00014 0.00014 0.00021 0.00011 0.00018 0.00015 0.00009 0.00006 0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00001 0.00005 0.00005 0.00011 -0.00002 -0.00008 -0.00005 -0.00010 2.62876 1.88035 2.36034 2.43441 2.47647 2.44901 2.44275 2.80435 2.58164 1.97142 2.77315 2.77699 2.97267 2.95816 2.92321 2.94894 2.09100 2.09070 2.92787 2.92747 2.10091 2.08092 2.08590 2.08126 2.08961 2.08627 2.08932 2.08903 2.08826 2.08881 2.75485 2.72583 2.66467 2.62756 2.05759 2.64318 2.06553 2.68443 2.06605 1.90969 2.25424 2.02668 2.00177 2.13193 2.08063 2.07062 2.16556 2.05244 2.06519 2.01094 1.94561 1.81591 1.91654 1.92035 1.84482 2.11282 1.83665 1.87756 1.88703 1.88159 1.85289 2.00406 1.99389 1.80130 1.92822 1.86024 1.86046 1.94517 1.92562 1.91486 1.88553 1.89306 1.89858 1.95254 1.95155 1.91603 1.88794 1.87903 1.87361 1.94947 1.95319 1.91645 1.89512 1.88147 1.86484 2.14013 1.94691 2.19548 2.11805 2.15142 2.01366 2.13726 2.01712 2.12880 2.13976 2.08021 2.06319 2.08734 2.08722 2.10862 2.09029 2.11678 2.07611 2.08886 2.08792 2.10639 0.02233 3.12683 -1.11875 1.08042 3.06074 2.05922 -2.02479 -0.04447 -3.11531 0.03797 -0.00967 -3.13958 3.13452 -0.00937 -0.01014 3.12916 -3.13834 -0.00202 0.00306 3.13938 -0.94522 -3.08670 1.22626 3.12396 0.98248 -0.98775 1.10040 -1.04109 -3.01131 -1.16517 0.92954 3.02102 1.08508 -3.10339 -1.01191 -3.12735 -1.03264 1.05884 -3.12006 -0.01698 0.99957 -2.18054 -1.06865 2.03443 1.14689 -1.10681 -3.11926 -3.01896 1.01053 -1.00192 -1.02271 3.00677 0.99432 0.82393 -1.29682 2.90885 3.10978 0.98903 -1.08848 -1.15883 3.00361 0.92609 -0.86635 1.26268 -2.95264 3.12567 -1.02848 1.03938 1.11124 -3.04292 -0.97506 -0.00691 3.13712 3.12387 -0.01528 -3.13798 0.01048 0.01466 -3.12007 -3.13330 0.00584 0.00601 -3.13803 -0.00474 3.14048 3.13005 -0.00792 3.14121 0.00494 0.00210 -3.13416 3.14126 -0.00566 -0.00388 3.13239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.008787 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.066911e-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 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 16 38 16 8 8 9 9 10 17 29 18 22 11 13 16 12 23 24 14 15 25 26 27 28 30 31 32 33 34 35 18 19 20 21 36 22 37 22 39 1.3911 0.995 1.2491 1.2883 1.3105 1.296 1.2927 1.4839 1.3661 1.0432 1.4673 1.4694 1.5731 1.5654 1.5468 1.5605 1.1065 1.1064 1.5494 1.5492 1.1117 1.1012 1.1038 1.1014 1.1058 1.104 1.1056 1.1055 1.1051 1.1054 1.4578 1.4424 1.4101 1.3904 1.0888 1.3987 1.093 1.4206 1.0933 -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 = 0.0001|-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|-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 16 10 10 17 3 3 4 5 5 6 7 7 7 11 11 13 10 10 10 12 12 23 11 11 11 14 14 15 10 10 10 26 26 27 12 12 12 30 30 31 12 12 12 33 33 34 1 1 2 7 7 18 8 8 17 17 17 21 18 18 22 19 19 22 9 9 20 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 17 29 29 4 18 18 6 22 22 11 13 16 13 16 16 12 23 24 23 24 24 14 15 25 15 25 25 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 2 10 10 18 19 19 17 20 20 21 36 36 22 37 37 22 39 39 20 21 21 109.4166 129.1505 116.1331 114.6861 122.1489 119.2138 118.637 124.0723 117.5985 118.3292 115.2225 111.4679 104.0541 109.8035 110.0389 105.6896 121.0507 105.2313 107.578 108.1194 107.8118 106.1616 114.8325 114.2416 103.2072 110.477 106.5796 106.5928 111.4386 110.3288 109.7115 108.0369 108.4715 108.7851 111.8718 111.8125 109.7769 108.1741 107.6628 107.3514 111.6959 111.9046 109.806 108.5821 107.8072 106.8445 122.6205 111.5572 125.7881 121.3509 123.2698 115.3761 122.4474 115.5788 121.9737 122.5958 119.1916 118.2116 119.5941 119.5898 120.816 119.7684 121.2813 118.95 119.6835 119.6302 120.6856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 38 38 17 17 17 29 29 29 10 10 29 29 3 3 4 4 5 5 6 6 7 7 7 13 13 13 16 16 16 7 7 7 11 11 11 16 16 16 7 7 11 11 13 13 10 10 10 23 23 23 24 24 24 11 11 11 15 15 15 25 25 25 11 11 11 14 14 14 25 25 25 7 7 19 19 7 7 18 18 8 8 17 17 17 17 36 36 18 18 37 37 19 19 39 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 10 10 10 10 10 10 17 17 17 17 18 18 18 18 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 10 11 13 16 11 13 16 18 19 18 19 17 20 17 20 20 21 20 21 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 14 15 25 14 15 25 14 15 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 20 8 20 21 36 21 36 22 37 22 37 22 39 22 39 9 21 9 21 9 20 9 1.2177 179.2031 -64.1274 61.8639 175.317 118.0036 -116.0051 -2.552 -178.4852 2.1859 -0.5908 -179.9197 179.6127 -0.5137 -0.5638 179.3098 -179.817 -0.116 0.1795 179.8805 -54.1599 -176.8545 70.2614 178.9991 56.3045 -56.5796 63.0683 -59.6262 -172.5103 -66.7009 53.3135 173.1496 62.2235 -177.762 -57.926 -179.1278 -59.1133 60.7227 -178.5297 -0.6216 57.4908 -124.6011 -61.0013 116.9068 65.7125 -63.4204 -178.721 -172.9776 57.8895 -57.411 -58.5998 172.2673 56.9667 47.2119 -74.3001 166.6696 178.1873 56.6752 -62.3551 -66.394 172.094 53.0636 -49.6369 72.3431 -169.1823 179.0788 -58.9412 59.5335 63.6684 -174.3516 -55.8769 -0.3812 179.7531 178.9978 -0.8679 -179.8006 0.5889 0.8337 -178.7768 -179.5336 0.3292 0.3408 -179.7965 -0.2714 179.9352 179.3428 -0.4506 179.9783 0.2805 0.1172 -179.5805 179.9821 -0.32 -0.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.586339 2.452523 3.052310 4.743863 1.787202 1.792863 0.000000 3.773142 2.145351 3.760423 1.775342 7.051763 6.751356 1.043244 2.502325 6.206589 2.157332 3.314505 3.698063 3.244691 3.530983 4.011268 2.387213 2.035956 2.577498 3.371005 3.982546 4.520754 4.759380 4.133960 3.821427 4.769526 3.757818 3.215167 4.113682 0.000000 5.441138 5.097472 5.575442 4.717521 5.987088 6.380659 3.267255 4.611142 5.566575 3.577808 2.816254 2.213535 4.744734 1.105779 3.521720 4.612780 3.092185 3.819773 3.096476 4.426479 3.808689 4.418139 3.807124 2.590703 2.550360 4.619759 5.503659 5.349200 3.829250 0.000000 4.787339 3.850815 4.701522 3.427967 6.993562 6.878108 2.678205 3.702546 6.286421 3.243111 3.018049 2.211441 4.719650 1.104002 2.789249 3.754835 2.997481 3.482787 3.756575 4.483999 4.686031 4.994704 4.001168 3.386739 3.087577 4.959730 5.251355 5.369564 2.748028 1.789722 0.000000 5.659055 5.243451 6.238647 5.179819 7.610090 7.755686 4.242667 5.361579 7.102091 4.420470 3.550513 2.186815 5.832449 1.105632 2.804582 4.954843 4.450013 5.000616 4.783316 5.745800 5.545964 5.986658 4.334455 3.764888 2.430249 5.966568 6.572471 6.282243 4.470397 1.785236 1.780252 0.000000 2.851864 3.707028 7.977701 5.997438 9.943767 10.306420 4.471156 6.803209 9.485956 3.559582 2.817652 2.210908 4.712668 3.520270 1.105459 3.111536 5.545459 6.615580 6.026250 7.812720 7.303028 8.107589 2.584152 3.798401 2.529099 5.383500 5.434565 4.537107 4.609440 4.390323 3.821107 3.814692 0.000000 3.149152 2.700170 6.408735 4.425241 9.266687 9.259521 3.520554 5.312249 8.608031 3.185896 2.993685 2.213243 4.653343 2.808847 1.105085 2.635391 4.606888 5.393586 5.442450 6.657128 6.679642 7.209183 3.349311 3.984029 3.090951 5.354097 5.156433 4.861813 3.340702 3.825937 2.598803 3.174924 1.794945 0.000000 4.378306 4.453146 7.573563 5.854268 9.740283 9.914841 4.811501 6.546970 9.213312 4.387575 3.548180 2.186814 5.799864 2.781598 1.105363 4.173076 5.653032 6.459510 6.200106 7.547733 7.311231 7.921314 3.772625 4.331933 2.448756 6.321574 6.512907 5.883616 4.838617 3.810168 3.110008 2.585055 1.786403 1.775099 0.000000 5.054453 5.124446 5.819860 5.013777 4.791496 5.754203 2.729689 4.736082 4.629996 2.785555 2.799362 3.825854 2.787920 3.815468 5.175926 4.329391 2.190487 3.448593 1.088836 3.913195 2.133138 3.409095 3.544823 2.005611 4.209491 2.036501 3.470901 3.558221 3.754670 3.158825 4.019368 4.822907 5.591288 5.333522 5.977009 0.000000 8.266590 6.793008 2.328151 3.917055 3.992068 2.462370 4.629112 2.610105 2.707474 6.028656 6.674345 6.876586 6.544019 5.784025 7.780910 6.949570 3.491612 2.169119 3.917758 1.093028 3.445144 2.171998 7.726413 6.396747 7.620520 6.234349 6.457869 7.632121 4.675066 5.264437 5.163704 6.415879 8.650311 7.363931 8.267394 5.006192 0.000000 0.995041 2.397962 7.922227 5.694359 10.546995 10.765757 4.348862 6.725153 9.991968 3.300794 3.833636 4.374700 3.749584 5.520110 3.700546 1.960975 5.685032 6.737938 6.391969 8.084310 7.779809 8.531536 3.431343 4.840823 5.053535 4.807990 3.910689 3.387936 4.266054 6.204470 5.347494 6.222024 3.135052 3.366802 4.642933 6.003334 8.892392 0.000000 7.502326 7.273525 6.051526 6.171437 2.426611 3.979275 4.637902 5.376894 2.695367 5.155011 5.148164 5.840395 5.078610 5.322476 7.283456 6.662712 3.478803 3.913032 2.169637 3.429053 1.093308 2.171846 5.935388 4.242791 6.081732 4.168138 5.510266 5.886571 5.496205 4.340796 5.491231 6.113863 7.852910 7.427847 7.908357 2.472993 4.334332 8.431087 0.000000 0.4712915 0.1623109 0.1451099 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12094 LenP2D= 38670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1118.94770867232 -1119.19090839513 -0.243199722815 -1119.48680554068 -0.295897145545 -1118.09655857648 1.390246964197 -1119.47246554966 -1.375906973182 -1119.62599796060 -0.153532410936 -1119.63161988489 -0.005621924297 -1119.63233380541 -0.000713920516 -1119.63270226092 -0.000368455508 -1119.63275605541 -0.000053794496 -1119.63277760928 -0.000021553865 -1119.63275417836 0.000023430922 -1119.63275323210 0.000000946254 -1119.63275446523 -0.000001233122 -1119.63275456039 -0.000000095161 -1119.63275474885 -0.000000188466 -1119.63275475567 -0.000000006818 -1119.63275475642 -0.000000000749 -1119.63275475670 -0.000000000278 -1119.63275475675 -0.000000000053 -1119.63275475668 0.000000000076 -1119.63275476 21 1.116076005533e+03 -6.469588159535e+03 2.307985787360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06095886e+00 1.37196674e+00 1.55363796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 7 7 7 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 0.018136619 0.013055924 0.015889870 -0.003658182 -0.058923562 -0.035107455 -0.068083494 -0.048110867 -0.051328809 0.093686857 -0.026688873 0.003733057 -0.026961315 0.081411237 0.048875338 -0.058741827 -0.058178335 -0.054811868 0.021086689 -0.006452448 -0.001863870 -0.020660804 0.057377401 0.036680887 0.068523318 -0.020046472 0.003664999 -0.004626746 -0.012479479 -0.006346294 0.005320927 0.018199491 0.006306780 0.001183036 0.010239598 0.001267776 0.000478183 0.002439299 0.017473992 -0.002161257 0.001582241 -0.008834913 0.005917974 -0.000793903 -0.006402720 -0.008929753 0.042896381 0.024404110 0.006379218 -0.008524216 0.000005937 -0.011604031 0.018375653 0.009716914 0.015500617 -0.003171815 0.002142714 -0.008127418 -0.011540573 -0.010571745 -0.021432017 0.007881851 -0.000507048 0.017033703 0.003126936 0.006814212 -0.003879597 -0.003787708 -0.001247071 0.005161206 -0.001751919 -0.001332865 -0.002762867 -0.008190832 0.001743959 -0.000948060 0.000988643 -0.000170202 -0.000197826 -0.004215373 -0.001938827 0.001636260 0.001340304 -0.001423558 -0.010953693 0.012388578 0.007007640 -0.005163198 0.003329975 0.002286717 -0.000599667 -0.005343430 0.000382289 0.002015336 0.002948534 -0.004513143 0.004955246 0.001175690 0.003995362 -0.002005235 -0.003752765 -0.000147304 0.000872589 0.002637850 -0.004567777 -0.006409545 -0.002301187 -0.002398354 0.005485654 0.004682698 0.004503037 -0.006841033 0.000799314 -0.001870122 0.001374133 -0.002623842 -0.001511643 0.093686857 0.022928072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.66949611509 -1119.66953086050 -0.000034745410 -1119.66952993705 0.000000923451 -1119.66953093127 -0.000000994222 -1119.66953103837 -0.000000107101 -1119.66953108529 -0.000000046917 -1119.66953108987 -0.000000004586 -1119.66953109049 -0.000000000614 -1119.66953109061 -0.000000000125 -1119.66953109063 -0.000000000019 -1119.66953109 10 1.114673931210e+03 -6.402913813689e+03 2.275660096473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.847587 -18.809379 -18.807737 -18.803550 -18.798847 -18.798830 -14.221007 -14.211360 -14.059174 -10.073044 -10.015356 -10.009060 -9.995751 -9.983383 -9.959099 -9.957654 -9.950825 -9.932280 -9.928039 -9.927231 -9.897481 -9.895428 -1.116850 -1.107787 -1.057007 -0.977106 -0.961357 -0.952326 -0.909804 -0.836857 -0.784620 -0.765357 -0.742939 -0.729125 -0.670395 -0.659096 -0.648526 -0.634958 -0.627303 -0.601190 -0.572863 -0.555643 -0.532183 -0.512397 -0.501461 -0.485262 -0.479566 -0.474775 -0.471229 -0.468799 -0.456916 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 1.13234 0.85937 0.95147 0.89368 1.01513 1.20885 1.22851 0.23148 0.43153 0.46220 1.13254 0.85911 0.97680 0.86667 1.27877 1.04956 1.04617 0.43528 0.23774 0.33022 1.13276 0.85881 0.99191 0.93238 1.12232 1.14075 1.02389 0.31334 0.35188 0.32409 1.13274 0.85886 0.98466 0.94668 0.88665 1.24122 1.16657 0.18108 0.42726 0.41593 1.13276 0.85883 0.99065 0.92856 1.31226 0.92800 1.04586 0.42842 0.24532 0.34578 1.13276 0.85882 0.99155 0.92956 1.18588 1.09597 1.00342 0.35828 0.33163 0.31912 1.15912 0.83102 0.81449 0.79795 0.95431 1.06549 1.09078 0.10621 0.29223 0.36174 1.15965 0.83048 0.89078 0.65481 0.94478 0.99015 0.97630 0.07184 0.21125 0.24915 1.15965 0.83048 0.89312 0.64414 0.99933 0.95353 0.95991 0.17895 0.13557 0.23036 1.17442 0.81394 0.73471 0.52312 0.79448 0.87924 0.86872 0.04818 -0.02212 -0.04924 1.17433 0.81411 0.72278 0.67137 0.92816 0.82654 0.89384 0.18546 0.11195 0.09344 1.17435 0.81416 0.72320 0.56450 0.85876 0.90504 0.83583 0.01085 0.11145 0.03878 1.17423 0.81425 0.72369 0.73247 0.94235 0.93950 0.83056 0.19759 0.23662 0.11186 1.17425 0.81431 0.72372 0.70036 0.88769 0.92404 0.89395 0.16057 0.23121 0.18484 1.17424 0.81432 0.72295 0.70759 0.87993 0.91231 0.91736 0.16563 0.20286 0.21321 1.17466 0.81376 0.80657 0.25901 0.84227 0.84241 0.74067 0.14830 0.11392 0.15973 1.17441 0.81397 0.77006 0.32737 0.85474 0.88831 0.82157 -0.03604 -0.03433 0.05179 1.17427 0.81390 0.75145 0.41167 0.92415 0.80508 0.86827 -0.11290 0.02331 0.12628 1.17429 0.81405 0.74981 0.51293 0.92828 0.87240 0.84383 0.05064 0.09783 0.21537 1.17436 0.81391 0.75520 0.62350 0.92409 0.88758 0.80913 0.19471 0.17056 0.17330 1.17440 0.81395 0.75553 0.59470 0.91923 0.89850 0.79187 0.15357 0.16783 0.18198 1.17431 0.81400 0.76084 0.36714 0.78799 0.91756 0.89488 -0.07330 -0.14755 0.05217 0.51062 0.25232 0.51635 0.27770 0.51624 0.28699 0.51247 0.25907 0.50805 0.25069 0.50731 0.23822 0.45569 0.14341 0.51202 0.27063 0.51152 0.26526 0.51090 0.26937 0.51136 0.27413 0.51208 0.25509 0.51042 0.26718 0.51802 0.24391 0.49597 0.16648 0.46904 0.13383 0.50568 0.20300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N N 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 -0.414558 -0.212860 -0.192125 -0.241635 -0.216435 -0.206973 -0.473341 0.020812 0.014956 0.234554 -0.421965 -0.036927 -0.703123 -0.694944 -0.710391 0.098695 0.368154 0.214518 -0.259444 -0.526339 -0.451571 0.451959 0.237065 0.205950 0.196766 0.228465 0.241257 0.254471 0.400896 0.217350 0.223217 0.219729 0.214515 0.232830 0.222408 0.238071 0.337548 0.397129 0.291319 0.00000 3.28660594e+00 1.54280912e+00 1.65376352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3537 3.9214 4.2034 10.1406 -148.0229 -142.0928 -128.0393 8.5344 1.1291 -8.5159 -8.6379 -2.7078 11.3457 8.5344 1.1291 -8.5159 264.7545 12.1794 40.8604 1.1054 -59.3515 53.5933 2.1473 3.9240 38.6190 -5.7804 -7216.4324 -1843.9476 -1263.7998 176.2425 -219.5639 80.4709 -192.3718 -279.0131 -153.4554 -1503.8343 -1293.3282 -523.3567 -139.6118 -96.8528 -18.9138 0 -1119.6695311 6.658E-9 3.292E-5 -6.4220799,-2.0131827,8.4352626,6.3451387,0.8394328,-6.3313708 C01 [X(C13H17N3O6)] 3.2866059 1.5428091 1.6537635 @ 0.000030420 0.000025793 0.000012183 -0.000009760 -0.000041632 0.000043722 -0.000003881 -0.000013637 0.000003212 0.000106192 -0.000031161 0.000019829 -0.000003374 0.000003912 0.000006624 -0.000004651 -0.000015996 -0.000012280 -0.000043284 -0.000034017 -0.000010738 -0.000077980 -0.000026006 -0.000092623 -0.000083941 -0.000003112 0.000001506 -0.000023703 -0.000017162 0.000153014 0.000007562 -0.000003111 -0.000014066 0.000011072 0.000005657 -0.000015025 -0.000008475 0.000030971 -0.000039911 0.000000193 0.000003420 0.000002310 -0.000020474 -0.000030364 -0.000016305 0.000031014 0.000017300 -0.000117359 0.000001979 -0.000021919 0.000002944 -0.000000221 0.000073576 0.000060788 0.000020848 -0.000011371 -0.000018891 -0.000027159 -0.000009432 -0.000010861 -0.000047457 0.000012857 -0.000001116 0.000120117 -0.000030882 0.000012286 -0.000003749 0.000001803 0.000012195 -0.000022967 -0.000007326 0.000010479 -0.000010248 -0.000003670 0.000011400 0.000006818 -0.000003355 0.000021057 0.000001654 -0.000005655 -0.000004790 -0.000004841 -0.000004334 0.000001640 0.000020886 0.000041484 -0.000027819 -0.000017482 0.000005268 0.000009322 0.000002167 0.000006698 -0.000003976 -0.000004451 0.000011723 0.000000652 0.000022487 0.000016443 0.000012775 0.000003263 0.000036009 -0.000003055 0.000007863 0.000022636 0.000008017 0.000009433 0.000000923 -0.000009753 0.000009764 -0.000001378 0.000001229 0.000002496 0.000010655 -0.000010561 0.000001874 -0.000011610 0.000001945 294.1555999999998 AuxInfo=1/0/N:14,15,13,21,19,20,11,12,22,17,18,16,10,7,9,8,1,2,5,6,3,4/E:(1,2)(19,20)(21,22)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:39OO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s10;s12;s12;s1s2s10;s7;s8s17;s17;s18;s19;s9s20s21;s11;s11;s12;s13;s13;s13;s7;s14;s14;s14;s15;s15;s15;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000262571 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1555999999998 0 1 AuxInfo=1/0/N:14,15,13,21,19,20,11,12,22,17,18,16,10,7,9,8,1,2,5,6,3,4/E:(1,2)(19,20)(21,22)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:39OO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s10;s12;s12;s1s2s10;s7;s8s17;s17;s18;s19;s9s20s21;s11;s11;s12;s13;s13;s13;s7;s14;s14;s14;s15;s15;s15;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29573.inp" -scrdir="/scratch/" chk=000262571-Freq.chk nprocshared=4 mem=7GB #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 000262571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000082 0.085485 0.027372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.398054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.9102309043 254 596 254 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1555999999998 AuxInfo=1/0/N:14,15,13,21,19,20,11,12,22,17,18,16,10,7,9,8,1,2,5,6,3,4/E:(1,2)(19,20)(21,22)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:39OO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s10;s12;s12;s1s2s10;s7;s8s17;s17;s18;s19;s9s20s21;s11;s11;s12;s13;s13;s13;s7;s14;s14;s14;s15;s15;s15;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317002 0.000000 7.521498 5.580734 0.000000 5.377154 3.324693 2.274626 0.000000 9.670916 9.065819 6.243998 7.175735 0.000000 10.014375 8.887494 4.759853 6.302570 2.286475 0.000000 3.649325 2.671878 4.242040 2.622646 6.410140 6.425358 0.000000 6.273810 4.438577 1.288289 1.310515 6.057190 5.019610 2.956701 0.000000 9.178528 8.299096 4.990017 6.099807 1.296020 1.292704 5.708194 4.912548 0.000000 2.430831 2.492507 5.715555 3.926472 7.256217 7.621803 1.483912 4.427743 6.755022 0.000000 2.923536 3.583705 6.612324 4.974163 7.372097 8.009350 2.581885 5.359065 7.040748 1.573103 0.000000 3.683654 3.949260 6.650082 5.062459 7.846415 8.295199 3.248088 5.491756 7.436696 2.728066 1.560531 0.000000 2.865558 3.460258 6.494311 4.898816 7.267545 7.878946 2.520499 5.253075 6.922262 1.565440 2.567857 4.043882 0.000000 4.867433 4.449139 5.650845 4.455450 6.989640 7.196947 3.184561 4.640277 6.466740 3.372047 2.620415 1.549358 4.764257 0.000000 3.331929 3.535332 7.109345 5.250190 9.233759 9.464484 3.921004 5.983469 8.709438 3.340068 2.611579 1.549160 4.726567 2.545533 0.000000 1.391056 1.249066 6.131234 3.995650 8.673368 8.811393 2.389453 4.886680 8.062081 1.546831 2.556352 3.255150 2.480512 4.068092 3.108646 0.000000 4.931209 4.000792 3.718675 2.878676 5.068661 5.090126 1.366126 2.563889 4.342187 2.574508 3.306477 3.907851 3.211181 3.429373 4.886531 3.735280 0.000000 6.098667 4.718857 2.378638 2.390320 4.794433 4.186201 2.462483 1.467314 3.772420 3.887300 4.656330 4.985690 4.542703 4.154895 5.828952 4.787604 1.457807 0.000000 5.509966 5.106437 4.828359 4.309954 4.163506 4.804264 2.471629 3.828424 3.771184 3.095124 3.387673 4.172310 3.315807 3.791391 5.453065 4.549697 1.442438 2.451158 0.000000 7.394577 6.122635 2.708924 3.630268 3.635698 2.776542 3.752532 2.434725 2.480128 5.079929 5.679205 5.991300 5.555249 5.007573 6.993043 6.126481 2.508083 1.410064 2.824742 0.000000 6.898767 6.408458 4.994830 5.090938 2.773447 3.658773 3.741914 4.284855 2.498202 4.484995 4.678782 5.317825 4.590284 4.696990 6.666207 5.924291 2.484923 2.820061 1.390440 2.450004 0.000000 7.731067 6.837498 4.107540 4.812032 2.367094 2.373358 4.238839 3.731886 1.469363 5.313220 5.683790 6.127836 5.568662 5.236640 7.351642 6.596299 2.872863 2.427506 2.431610 1.398733 1.420572 0.000000 2.522239 3.897334 7.619244 5.859299 8.252819 9.018853 3.469125 6.347758 8.005353 2.147923 1.106498 2.175686 2.701188 3.542309 2.824398 2.722692 4.297363 5.682900 4.295575 6.717445 5.576202 6.668630 0.000000 3.885711 4.504686 6.723138 5.388541 6.540299 7.423028 2.899585 5.517038 6.358209 2.179427 1.106356 2.171526 2.740871 2.836182 3.532681 3.493361 3.170422 4.550864 2.784539 5.347140 3.939129 5.095710 1.769140 0.000000 4.350481 4.978874 7.602008 6.132209 8.128447 8.802553 4.222972 6.472018 7.872149 3.577680 2.112808 1.111730 4.672104 2.149292 2.149298 4.178597 4.730346 5.841386 4.712051 6.708986 5.738279 6.661652 2.389776 2.381851 0.000000 3.884596 4.416865 6.577684 5.299365 6.414051 7.259906 2.853607 5.390377 6.211524 2.218855 2.842826 4.338683 1.101175 4.890955 5.308600 3.466242 3.069796 4.416813 2.710750 5.194592 3.835976 4.954022 3.094024 2.562482 4.827195 0.000000 3.212275 3.376392 6.240932 4.669101 7.506457 7.912539 2.735053 5.063991 7.060808 2.206720 3.533163 4.903459 1.103813 5.491541 5.429079 2.703743 3.414210 4.525978 3.749365 5.559188 4.932190 5.721867 3.707148 3.768013 5.643135 1.784291 0.000000 2.514834 3.830355 7.539523 5.823533 8.168412 8.915500 3.460579 6.283470 7.913257 2.196959 2.781388 4.272695 1.101362 5.281400 4.803592 2.707316 4.252480 5.613951 4.261181 6.631917 5.517766 6.586339 2.452523 3.052309 4.743863 1.787201 1.792862 0.000000 3.773142 2.145351 3.760424 1.775341 7.051764 6.751356 1.043244 2.502326 6.206589 2.157332 3.314504 3.698063 3.244691 3.530983 4.011267 2.387213 2.035957 2.577498 3.371006 3.982546 4.520754 4.759380 4.133960 3.821427 4.769526 3.757818 3.215167 4.113681 0.000000 5.441139 5.097472 5.575443 4.717520 5.987089 6.380658 3.267255 4.611142 5.566575 3.577808 2.816254 2.213536 4.744734 1.105779 3.521721 4.612780 3.092185 3.819773 3.096476 4.426478 3.808690 4.418138 3.807125 2.590704 2.550360 4.619759 5.503659 5.349200 3.829250 0.000000 4.787338 3.850814 4.701523 3.427967 6.993563 6.878108 2.678205 3.702547 6.286421 3.243111 3.018049 2.211441 4.719650 1.104002 2.789249 3.754834 2.997481 3.482787 3.756576 4.483999 4.686031 4.994704 4.001168 3.386739 3.087576 4.959730 5.251355 5.369563 2.748027 1.789722 0.000000 5.659055 5.243451 6.238648 5.179819 7.610091 7.755686 4.242668 5.361580 7.102091 4.420470 3.550514 2.186816 5.832449 1.105632 2.804582 4.954843 4.450013 5.000616 4.783316 5.745800 5.545965 5.986657 4.334455 3.764889 2.430249 5.966567 6.572471 6.282243 4.470397 1.785236 1.780252 0.000000 2.851864 3.707028 7.977701 5.997437 9.943767 10.306419 4.471156 6.803208 9.485956 3.559582 2.817652 2.210908 4.712668 3.520269 1.105458 3.111536 5.545459 6.615580 6.026250 7.812719 7.303028 8.107588 2.584152 3.798401 2.529099 5.383500 5.434565 4.537107 4.609440 4.390323 3.821107 3.814692 0.000000 3.149153 2.700170 6.408736 4.425241 9.266688 9.259520 3.520554 5.312249 8.608030 3.185896 2.993686 2.213242 4.653343 2.808847 1.105085 2.635391 4.606888 5.393586 5.442450 6.657127 6.679642 7.209182 3.349312 3.984029 3.090951 5.354097 5.156434 4.861812 3.340702 3.825937 2.598802 3.174923 1.794944 0.000000 4.378306 4.453145 7.573563 5.854267 9.740283 9.914840 4.811501 6.546970 9.213312 4.387574 3.548180 2.186814 5.799863 2.781597 1.105363 4.173076 5.653033 6.459509 6.200106 7.547733 7.311231 7.921313 3.772625 4.331933 2.448756 6.321573 6.512907 5.883616 4.838617 3.810168 3.110008 2.585054 1.786403 1.775098 0.000000 5.054452 5.124445 5.819860 5.013776 4.791497 5.754203 2.729688 4.736082 4.629996 2.785555 2.799361 3.825854 2.787920 3.815468 5.175926 4.329390 2.190486 3.448593 1.088836 3.913195 2.133138 3.409095 3.544823 2.005611 4.209490 2.036500 3.470900 3.558220 3.754669 3.158825 4.019368 4.822907 5.591288 5.333522 5.977008 0.000000 8.266590 6.793008 2.328151 3.917055 3.992068 2.462370 4.629112 2.610105 2.707474 6.028656 6.674344 6.876587 6.544019 5.784026 7.780910 6.949570 3.491611 2.169119 3.917757 1.093027 3.445144 2.171997 7.726413 6.396747 7.620519 6.234349 6.457869 7.632120 4.675066 5.264437 5.163704 6.415879 8.650311 7.363931 8.267393 5.006192 0.000000 0.995041 2.397962 7.922227 5.694359 10.546996 10.765757 4.348862 6.725153 9.991968 3.300794 3.833637 4.374700 3.749585 5.520111 3.700546 1.960976 5.685032 6.737939 6.391970 8.084311 7.779809 8.531537 3.431343 4.840823 5.053535 4.807990 3.910689 3.387936 4.266054 6.204471 5.347494 6.222024 3.135052 3.366803 4.642934 6.003334 8.892392 0.000000 7.502326 7.273525 6.051527 6.171438 2.426611 3.979274 4.637902 5.376894 2.695367 5.155011 5.148164 5.840396 5.078610 5.322476 7.283456 6.662712 3.478803 3.913032 2.169637 3.429053 1.093309 2.171846 5.935388 4.242791 6.081732 4.168138 5.510266 5.886571 5.496206 4.340796 5.491231 6.113863 7.852910 7.427847 7.908357 2.472994 4.334331 8.431087 0.000000 C13H17N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1555999999998 AuxInfo=1/0/N:14,15,13,21,19,20,11,12,22,17,18,16,10,7,9,8,1,2,5,6,3,4/E:(1,2)(19,20)(21,22)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:39OO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s10;s12;s12;s1s2s10;s7;s8s17;s17;s18;s19;s9s20s21;s11;s11;s12;s13;s13;s13;s7;s14;s14;s14;s15;s15;s15;s19;s20;s1;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4712915 0.1623109 0.1451099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12094 LenP2D= 38670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1118.94090444966 -1119.06933002041 -0.128425570758 -1116.54453491959 2.524795100827 -1119.05140934740 -2.506874427813 -1118.59276143705 0.458647910349 -1119.62819923032 -1.035437793269 -1119.62810024801 0.000098982314 -1119.65113923354 -0.023038985531 -1119.66836507699 -0.017225843452 -1119.66915467649 -0.000789599502 -1119.66944128921 -0.000286612722 -1119.66950716133 -0.000065872117 -1119.66958231300 -0.000075151671 -1119.66958968651 -0.000007373512 -1119.66951419000 0.000075496513 -1119.66951007607 0.000004113932 -1119.66951464545 -0.000004569377 -1119.66951493656 -0.000000291117 -1119.66951509435 -0.000000157790 -1119.66951514113 -0.000000046781 -1119.66951514320 -0.000000002069 -1119.66951514335 -0.000000000144 -1119.66951514336 -0.000000000011 -1119.66951514345 -0.000000000091 -1119.66951514 24 1.114674040167e+03 -6.402913760692e+03 2.275659974477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712416. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.09D+03 2.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.77D+02 8.64D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.95D+00 1.24D-01. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.99D-03 4.34D-03. 86 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.55D-07 5.72D-05. 18 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.33D-11 9.81D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.53D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.801 8.912 205.047 -12.186 14.367 121.626 644.402 14.623 539.840 -52.497 60.503 187.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4158.200S Wed Mar 7 11:28:34 2018 -18.84760 -18.80939 -18.80773 -18.80356 -18.79885 -18.79883 -14.22100 -14.21136 -14.05919 -10.07305 -10.01537 -10.00906 -9.99575 -9.98337 -9.95909 -9.95764 -9.95081 -9.93228 -9.92804 -9.92723 -9.89748 -9.89543 -1.11685 -1.10778 -1.05702 -0.97711 -0.96136 -0.95232 -0.90981 -0.83685 -0.78462 -0.76536 -0.74294 -0.72913 -0.67039 -0.65910 -0.64853 -0.63496 -0.62730 -0.60119 -0.57287 -0.55564 -0.53218 -0.51240 -0.50146 -0.48526 -0.47956 -0.47477 -0.47123 -0.46880 -0.45692 -0.45187 -0.44452 -0.43597 -0.43047 -0.42240 -0.41657 -0.41191 -0.40501 -0.39554 -0.39146 -0.38291 -0.37613 -0.36989 -0.35746 -0.35271 -0.34751 -0.33886 -0.32224 -0.31458 -0.30739 -0.30266 -0.29056 -0.28197 -0.27536 -0.26988 -0.26824 -0.26586 -0.25743 -0.24881 -0.23811 -0.22591 -0.14771 -0.13621 -0.08719 -0.06962 -0.04696 0.00156 0.02805 0.05047 0.05799 0.06216 0.07107 0.07781 0.08750 0.08957 0.09207 0.09843 0.11087 0.11120 0.11762 0.12367 0.12921 0.13441 0.14106 0.14552 0.14783 0.14972 0.15662 0.15748 0.16489 0.16919 0.17641 0.17834 0.18705 0.19484 0.19536 0.20527 0.20739 0.22518 0.23133 0.23581 0.24060 0.24204 0.25839 0.26522 0.27284 0.27644 0.28722 0.28897 0.29724 0.29870 0.30705 0.31518 0.31852 0.32308 0.32687 0.33897 0.34741 0.35127 0.35969 0.36216 0.37099 0.37488 0.37772 0.38611 0.40111 0.41878 0.42310 0.42493 0.44015 0.44456 0.45146 0.45686 0.46855 0.48154 0.48742 0.49859 0.51783 0.52549 0.53061 0.54135 0.54351 0.54799 0.56265 0.56729 0.58279 0.58493 0.59460 0.61035 0.61474 0.62939 0.63527 0.64200 0.66434 0.67480 0.67734 0.68315 0.69698 0.71104 0.73152 0.73342 0.75233 0.77827 0.78628 0.79446 0.81423 0.82275 0.84037 0.85284 0.87685 0.88942 0.89977 0.91787 0.93175 0.93884 0.95349 0.96366 0.97663 0.99121 1.00498 1.03146 1.03867 1.05180 1.06444 1.08000 1.09671 1.11104 1.12893 1.14914 1.15648 1.16208 1.18274 1.19463 1.21698 1.24247 1.26323 1.28101 1.31087 1.33785 1.35494 1.36501 1.38912 1.40784 1.44595 1.52957 1.58450 1.60769 1.68337 1.72866 1.74447 1.78375 22.24166 22.39448 22.50340 22.53026 22.55106 22.57026 22.59762 22.61983 22.62898 22.64031 22.66676 22.68548 22.73993 31.33038 31.35641 31.54542 41.44785 41.45210 41.45497 41.52201 41.54549 41.57073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N N 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 -0.414516 -0.212821 -0.192117 -0.241635 -0.216427 -0.206975 -0.473116 0.020819 0.014919 0.234241 -0.421374 -0.037024 -0.702886 -0.694950 -0.710319 0.098537 0.367688 0.214515 -0.259367 -0.526279 -0.451425 0.452058 0.236970 0.205812 0.196743 0.228440 0.241239 0.254413 0.400913 0.217324 0.223213 0.219724 0.214474 0.232823 0.222407 0.238048 0.337498 0.397135 0.291280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N N C C C C C C C C C C C C C -0.017381 -0.212821 -0.192117 -0.241635 -0.216427 -0.206975 -0.072203 0.020819 0.014919 0.234241 0.021407 0.159719 0.021207 -0.034689 -0.040615 0.098537 0.367688 0.214515 -0.021320 -0.188781 -0.160145 0.452058 0.00000 3.41619058e+00 -1.98260849e+00 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