Gaussian 09 GINC-KIMIK2072 CBGUSER 000115064 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15069.inp" -scrdir="/scratch/" chk=000115064.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 000115064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 22 3 4 21 34 4 5 23 6 24 7 10 8 12 8 9 11 13 15 14 25 16 17 18 26 14 19 20 16 27 28 18 29 30 21 31 22 32 22 33 1.3954 1.3971 1.3612 0.9726 1.6874 1.5148 1.0893 1.5133 1.0892 1.4261 1.3919 1.4338 1.3955 1.4328 1.4124 1.4046 1.4393 1.4161 1.3986 1.0889 1.3973 1.4055 1.3929 1.0864 1.4218 1.4167 1.405 1.4015 1.0874 1.0882 1.3974 1.0881 1.0865 1.3973 1.0877 1.3916 1.0886 1.3861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 1 1 4 4 5 1 1 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 7 7 13 5 5 14 8 8 16 6 6 18 9 9 14 10 10 13 9 9 16 11 11 15 11 11 18 12 12 17 13 13 21 14 14 22 2 2 19 20 20 21 2 3 3 3 3 3 4 4 4 4 4 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 20 20 20 21 21 21 22 22 22 34 5 23 5 23 23 6 24 6 24 24 7 10 10 8 12 12 8 9 9 7 11 11 13 15 15 14 25 25 16 17 17 18 26 26 14 19 19 13 20 20 16 27 27 15 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 22 22 21 33 33 108.9346 136.7578 111.023 100.4371 119.7932 111.9934 136.9969 110.827 99.8758 119.8602 111.8316 116.0222 123.3232 120.1237 115.4928 123.8014 120.1582 118.8595 119.9928 121.1085 120.4897 119.1596 120.3092 118.972 116.3077 124.7111 120.7724 118.7846 120.4061 118.4239 119.2513 122.3119 119.8295 120.3443 119.7789 119.4696 123.7902 116.7401 120.2356 119.2926 120.4522 122.45 120.9359 116.5882 120.8089 120.5057 118.6566 120.8647 120.3912 118.7378 120.3616 119.8357 119.7433 122.1473 120.7324 117.1186 121.072 120.5334 118.3944 119.9739 120.0361 119.99 119.5977 119.4226 120.9794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 34 34 5 5 23 23 1 1 4 4 23 23 1 1 3 3 24 24 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 15 15 7 7 13 13 5 5 25 25 8 8 17 17 8 8 16 16 6 6 26 26 9 9 19 19 9 9 14 14 10 10 13 13 9 9 27 27 11 11 29 29 13 13 31 31 14 14 32 32 2 2 19 19 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 19 22 6 24 6 24 7 10 7 10 7 10 8 12 8 12 8 12 8 9 8 9 14 25 14 25 7 11 7 11 18 26 18 26 6 11 6 11 13 15 13 15 16 17 16 17 14 19 14 19 16 27 16 27 13 20 13 20 15 28 15 28 18 29 18 29 17 30 17 30 10 20 10 20 21 31 21 31 22 32 22 32 11 28 11 28 12 30 12 30 2 22 2 22 21 33 21 33 20 33 20 33 179.9813 0.0247 74.7253 -47.6325 -48.249 -170.6069 -101.6201 86.7474 -56.0505 132.317 72.2132 -99.4193 -99.6779 88.8235 -55.2039 133.2974 72.6873 -98.8114 12.926 -164.8211 -175.1556 7.0973 169.1089 -8.6898 -2.1953 -179.994 12.4617 -165.2007 -175.7063 6.6313 168.9657 -8.5294 -2.1565 -179.6515 14.0104 -168.3541 -168.2685 9.3669 -7.5048 171.4431 174.7997 -6.2524 172.0881 -6.6361 -5.5786 175.6972 3.2032 -176.8989 -175.6495 4.2484 -0.2265 -178.3125 178.6538 0.5678 -2.1473 179.4552 175.6158 -2.7817 -0.8351 -178.8535 177.8479 -0.1705 2.3212 -178.6014 -176.3512 2.7262 -2.2643 -179.4538 175.2451 -1.9445 1.626 -179.9952 -178.2789 0.0998 179.8479 0.3399 -0.2516 -179.7597 178.5323 -1.2898 0.1384 -179.6837 3.8432 -178.1025 -177.9927 0.0617 2.2198 179.412 -176.8725 0.3196 -179.7915 0.1651 -0.2666 179.6901 -0.2323 179.936 179.5935 -0.2382 -179.9613 -0.1322 0.0821 179.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10832 LenP2D= 35867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.55D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01273 0.01356 0.01548 0.01707 0.01767 0.01794 0.01818 0.01857 0.01942 0.01955 0.01970 0.01995 0.02037 0.02061 0.02069 0.02070 0.02083 0.02098 0.02111 0.02135 0.02151 0.02157 0.02166 0.02196 0.02201 0.02204 0.02239 0.02520 0.03217 0.05751 0.06811 0.08487 0.11462 0.12385 0.15725 0.15990 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16008 0.16249 0.21212 0.22044 0.22327 0.22575 0.22662 0.23350 0.23465 0.23744 0.24586 0.24719 0.24814 0.24874 0.24963 0.25680 0.29537 0.30089 0.33379 0.33950 0.34871 0.34906 0.34949 0.34988 0.35026 0.35053 0.35094 0.35143 0.35228 0.35235 0.35371 0.36046 0.36863 0.37781 0.39244 0.39572 0.39875 0.40705 0.41252 0.42281 0.43259 0.43465 0.44201 0.44707 0.45266 0.45322 0.45562 0.45924 0.46040 0.46421 0.47145 0.51727 0.52011 0.53165 RFO step: Lambda=-2.68730493D-05. 1 2 3 0.00143471 0.00000334 0.00000000 0.00000500 0.00000417 0.00000417 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 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 D96 D97 D98 D99 D100 D101 D102 2.88228 2.88340 2.65950 1.86897 2.79920 2.82881 2.08132 2.83412 2.08083 2.79834 2.60420 2.76941 2.63359 2.79674 2.70226 2.71662 2.77103 2.72716 2.72205 2.06979 2.72055 2.70869 2.70082 2.06822 2.73339 2.69421 2.69756 2.61832 2.06583 2.07132 2.64113 2.07152 2.06950 2.64685 2.06368 2.63956 2.07069 2.69452 2.07321 1.93640 2.46087 1.86065 1.89691 1.99653 1.94450 2.45961 1.86157 1.88949 2.00161 1.94592 1.84164 2.31298 2.11757 1.84337 2.31174 2.11717 2.12401 2.07007 2.08777 2.14813 2.05296 2.08081 2.08820 2.07291 2.12201 2.10669 2.09602 2.08044 2.07908 2.08667 2.11737 2.09168 2.09055 2.10090 2.08307 2.13602 2.06407 2.09364 2.10399 2.08509 2.12529 2.08478 2.07277 2.11515 2.06847 2.09938 2.11442 2.07043 2.09828 2.09852 2.08729 2.09686 2.10962 2.12698 2.04652 2.11940 2.07164 2.09215 2.03982 2.13019 2.11317 2.07501 2.10655 2.10162 3.13576 -0.00342 1.44181 -0.74312 -0.74343 -2.92836 -2.10590 1.19826 -0.94251 2.36166 1.27292 -1.70610 -2.08340 1.22002 -0.92981 2.37361 1.28766 -1.69210 0.17420 -2.91154 -3.10749 0.08995 2.96750 -0.16504 0.00951 -3.12303 0.16565 -2.92088 -3.11553 0.08112 2.95665 -0.17317 -0.00231 -3.13213 0.22297 -2.97452 -2.97502 0.11067 -0.12173 3.00826 3.07452 -0.07867 3.03032 -0.09901 -0.05841 3.09545 0.05871 -3.07583 -3.07094 0.07769 -0.00562 -3.11891 3.12414 0.01085 -0.07507 3.09947 3.05754 -0.05110 -0.02564 3.13695 3.10347 -0.01713 0.04085 -3.11244 -3.08821 0.04169 -0.05974 3.11637 3.07001 -0.03707 0.04080 -3.13338 -3.10754 0.00146 3.13230 0.00298 -0.00232 -3.13164 3.10874 -0.03166 -0.00007 -3.14046 0.05945 -3.10351 -3.11025 0.00997 0.04061 -3.13569 -3.08911 0.01778 -3.13740 0.00180 -0.00753 3.13167 -0.00051 3.14079 3.13987 -0.00202 3.13873 -0.00257 -0.00036 3.14154 0.00075 0.00079 -0.00066 0.00007 0.00220 -0.00044 0.00025 -0.00052 0.00022 -0.00060 0.00044 -0.00033 0.00045 0.00028 0.00059 0.00056 0.00011 -0.00001 0.00010 0.00008 0.00012 0.00035 0.00016 0.00012 0.00057 0.00004 0.00033 0.00017 0.00008 0.00007 0.00038 0.00007 0.00010 0.00014 0.00007 0.00011 0.00002 0.00047 0.00020 0.00018 0.00002 -0.00008 -0.00003 -0.00015 0.00015 -0.00006 -0.00002 -0.00004 -0.00016 0.00017 -0.00014 -0.00030 0.00045 -0.00015 -0.00025 0.00041 0.00031 -0.00026 -0.00004 0.00019 -0.00027 0.00008 0.00008 -0.00013 0.00005 -0.00014 -0.00003 0.00017 -0.00023 0.00006 0.00017 -0.00014 0.00000 0.00014 0.00003 -0.00014 0.00012 -0.00017 0.00029 -0.00012 0.00015 -0.00001 -0.00014 0.00015 0.00005 -0.00021 0.00001 -0.00001 -0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00005 0.00005 -0.00007 0.00010 -0.00003 -0.00012 0.00021 -0.00008 0.00015 -0.00017 0.00002 -0.00001 -0.00001 -0.00005 -0.00013 -0.00012 -0.00020 0.00072 0.00059 0.00025 0.00012 0.00014 0.00001 0.00074 0.00064 0.00023 0.00013 0.00011 0.00001 0.00014 0.00009 0.00017 0.00012 -0.00001 0.00000 -0.00009 -0.00008 0.00017 0.00013 0.00019 0.00014 -0.00005 -0.00002 -0.00010 -0.00008 0.00010 0.00014 0.00014 0.00017 -0.00006 -0.00004 -0.00012 -0.00010 -0.00007 -0.00007 -0.00012 -0.00012 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00003 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-0.00061 0.00114 0.00082 -0.00016 -0.00047 -0.00036 0.00013 -0.00044 0.00033 -0.00018 0.00022 0.00070 -0.00002 0.00036 0.00032 0.00015 0.00008 0.00058 0.00008 0.00016 0.00023 0.00014 0.00023 -0.00002 0.00026 0.00038 0.00073 0.00125 -0.00182 -0.00059 -0.00086 0.00133 0.00098 -0.00155 -0.00094 -0.00093 0.00142 0.00185 -0.00281 0.00094 0.00176 -0.00273 0.00079 0.00068 -0.00076 0.00008 0.00031 -0.00071 0.00036 0.00041 -0.00054 0.00014 -0.00006 -0.00068 0.00075 -0.00059 0.00039 0.00019 -0.00008 -0.00027 0.00036 0.00005 -0.00030 0.00026 -0.00059 0.00078 -0.00022 0.00034 0.00039 -0.00075 0.00031 0.00075 -0.00108 -0.00005 0.00017 -0.00012 -0.00041 0.00041 -0.00005 0.00009 -0.00033 0.00024 -0.00032 0.00068 -0.00037 -0.00004 0.00047 -0.00043 0.00062 -0.00095 0.00033 -0.00024 -0.00044 -0.00386 -0.00430 -0.00451 -0.00495 0.00677 0.00669 0.00241 0.00233 0.00181 0.00173 0.00659 0.00774 0.00160 0.00275 0.00070 0.00185 -0.00031 -0.00023 -0.00069 -0.00061 0.00103 -0.00091 0.00095 -0.00098 0.00067 0.00136 -0.00075 -0.00006 -0.00054 -0.00182 0.00076 -0.00052 0.00091 0.00018 0.00080 0.00007 0.00020 0.00051 0.00026 0.00057 -0.00078 -0.00007 -0.00012 0.00060 -0.00015 -0.00051 -0.00047 -0.00082 -0.00117 -0.00056 -0.00085 -0.00025 -0.00092 0.00030 0.00099 0.00221 -0.00048 0.00055 -0.00121 -0.00018 -0.00054 -0.00044 0.00020 0.00030 -0.00140 0.00018 -0.00011 0.00147 0.00051 -0.00068 0.00085 -0.00035 0.00051 0.00029 0.00016 -0.00006 -0.00112 -0.00044 0.00011 0.00079 0.00114 0.00012 0.00055 -0.00047 0.00129 -0.00029 0.00118 -0.00040 0.00006 0.00026 0.00028 0.00048 0.00031 0.00014 -0.00037 -0.00055 -0.00030 -0.00012 -0.00051 -0.00033 2.88194 2.88329 2.65777 1.86889 2.81019 2.82789 2.08188 2.83301 2.08131 2.79611 2.60525 2.76807 2.63453 2.79614 2.70340 2.71743 2.77087 2.72668 2.72170 2.06992 2.72011 2.70902 2.70064 2.06844 2.73410 2.69419 2.69792 2.61864 2.06598 2.07140 2.64171 2.07160 2.06966 2.64708 2.06382 2.63978 2.07067 2.69478 2.07359 1.93713 2.46212 1.85883 1.89632 1.99568 1.94582 2.46059 1.86002 1.88854 2.00068 1.94734 1.84349 2.31017 2.11851 1.84513 2.30901 2.11796 2.12468 2.06931 2.08785 2.14844 2.05225 2.08117 2.08861 2.07237 2.12215 2.10663 2.09534 2.08119 2.07849 2.08706 2.11756 2.09160 2.09028 2.10126 2.08312 2.13572 2.06433 2.09305 2.10477 2.08486 2.12564 2.08517 2.07203 2.11545 2.06922 2.09830 2.11437 2.07060 2.09816 2.09811 2.08769 2.09681 2.10971 2.12665 2.04676 2.11908 2.07232 2.09178 2.03978 2.13066 2.11275 2.07564 2.10559 2.10195 3.13552 -0.00386 1.43795 -0.74742 -0.74794 -2.93332 -2.09913 1.20495 -0.94010 2.36398 1.27473 -1.70437 -2.07681 1.22777 -0.92821 2.37636 1.28836 -1.69025 0.17389 -2.91177 -3.10819 0.08934 2.96853 -0.16595 0.01046 -3.12401 0.16632 -2.91952 -3.11628 0.08107 2.95612 -0.17499 -0.00155 -3.13265 0.22388 -2.97434 -2.97422 0.11074 -0.12153 3.00877 3.07478 -0.07810 3.02954 -0.09907 -0.05853 3.09604 0.05856 -3.07634 -3.07141 0.07687 -0.00679 -3.11947 3.12329 0.01060 -0.07600 3.09978 3.05853 -0.04888 -0.02612 3.13750 3.10226 -0.01731 0.04031 -3.11288 -3.08801 0.04199 -0.06114 3.11655 3.06990 -0.03560 0.04131 -3.13407 -3.10669 0.00111 3.13281 0.00327 -0.00216 -3.13170 3.10762 -0.03210 0.00004 -3.13967 0.06059 -3.10339 -3.10970 0.00951 0.04190 -3.13599 -3.08792 0.01738 -3.13734 0.00207 -0.00726 3.13215 -0.00019 3.14093 3.13950 -0.00257 3.13843 -0.00269 -0.00086 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002199 0.000260 0.009571 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.001578e-05 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 22 3 4 21 34 4 5 23 6 24 7 10 8 12 8 9 11 13 15 14 25 16 17 18 26 14 19 20 16 27 28 18 29 30 21 31 22 32 22 33 1.5252 1.5258 1.4073 0.989 1.4813 1.4969 1.1014 1.4998 1.1011 1.4808 1.3781 1.4655 1.3936 1.48 1.43 1.4376 1.4664 1.4431 1.4404 1.0953 1.4397 1.4334 1.4292 1.0945 1.4464 1.4257 1.4275 1.3856 1.0932 1.0961 1.3976 1.0962 1.0951 1.4007 1.0921 1.3968 1.0958 1.4259 1.0971 -DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0022|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002 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 21 1 1 4 4 5 1 1 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 7 7 13 5 5 14 8 8 16 6 6 18 9 9 14 10 10 13 9 9 16 11 11 15 11 11 18 12 12 17 13 13 21 14 14 22 2 2 19 20 20 21 2 3 3 3 3 3 4 4 4 4 4 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 20 20 20 21 21 21 22 22 22 34 5 23 5 23 23 6 24 6 24 24 7 10 10 8 12 12 8 9 9 7 11 11 13 15 15 14 25 25 16 17 17 18 26 26 14 19 19 13 20 20 16 27 27 15 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 22 22 21 33 33 110.9475 140.9973 106.6075 108.6852 114.3929 111.4114 140.9251 106.6602 108.2597 114.6838 111.493 105.5181 132.5242 121.3275 105.6171 132.4531 121.3051 121.6966 118.6063 119.6203 123.0789 117.6258 119.2214 119.6451 118.7693 121.5822 120.7045 120.0929 119.2006 119.1225 119.5572 121.3164 119.8444 119.7795 120.3726 119.3512 122.385 118.2627 119.957 120.5497 119.4666 121.7702 119.4492 118.7612 121.1889 118.5146 120.2855 121.1471 118.627 120.2225 120.2366 119.5928 120.141 120.8725 121.8668 117.2572 121.4326 118.696 119.8714 116.873 122.0509 121.076 118.8895 120.6963 120.4142 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D95 D96 D97 D98 D99 D100 D101 34 34 5 5 23 23 1 1 4 4 23 23 1 1 3 3 24 24 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 15 15 7 7 13 13 5 5 25 25 8 8 17 17 8 8 16 16 6 6 26 26 9 9 19 19 9 9 14 14 10 10 13 13 9 9 27 27 11 11 29 29 13 13 31 31 14 14 32 32 2 2 19 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 19 22 6 24 6 24 7 10 7 10 7 10 8 12 8 12 8 12 8 9 8 9 14 25 14 25 7 11 7 11 18 26 18 26 6 11 6 11 13 15 13 15 16 17 16 17 14 19 14 19 16 27 16 27 13 20 13 20 15 28 15 28 18 29 18 29 17 30 17 30 10 20 10 20 21 31 21 31 22 32 22 32 11 28 11 28 12 30 12 30 2 22 2 22 21 33 21 33 20 33 20 179.6657 -0.1961 82.6099 -42.5777 -42.5953 -167.7829 -120.6594 68.6554 -54.0018 135.313 72.9329 -97.7523 -119.3699 69.9022 -53.2743 135.9979 73.7776 -96.9503 9.9811 -166.819 -178.0463 5.1535 170.025 -9.4561 0.5448 -178.9363 9.4913 -167.354 -178.5067 4.6479 169.4037 -9.9218 -0.1323 -179.4579 12.7752 -170.4274 -170.4564 6.341 -6.9747 172.3606 176.157 -4.5077 173.6247 -5.6728 -3.3467 177.3559 3.3641 -176.2324 -175.952 4.4516 -0.3217 -178.7004 179.0001 0.6215 -4.3013 177.5868 175.1844 -2.9276 -1.4691 179.734 177.8155 -0.9814 2.3403 -178.3296 -176.9412 2.3888 -3.423 178.5548 175.8985 -2.1237 2.3379 -179.5296 -178.049 0.0835 179.4675 0.1707 -0.1331 -179.4299 178.1174 -1.8137 -0.0037 -179.9349 3.4062 -177.8181 -178.2044 0.5714 2.3267 -179.662 -176.9927 1.0186 -179.7599 0.1034 -0.4316 179.4316 -0.0289 179.9539 179.9014 -0.1158 179.8357 -0.1471 -0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 272.21279999999985 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.039514 0.000000 1.395407 7.889528 0.000000 1.397111 8.642116 1.687406 0.000000 2.705800 6.407473 1.514794 2.463339 0.000000 2.708187 8.599999 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2.693912 1.480816 2.589516 0.000000 3.705096 7.437515 2.675515 2.362277 2.585755 1.465509 1.479973 0.000000 5.099271 4.926219 3.710371 4.098435 2.503067 3.870892 1.429975 2.515380 0.000000 3.781789 5.676655 2.632222 3.667967 1.378081 4.441719 2.492779 3.845061 2.885111 0.000000 5.088681 7.579612 4.086115 3.705286 3.878091 2.483572 2.516788 1.437571 2.891864 5.006701 0.000000 3.800413 9.917621 3.681499 2.648219 4.457612 1.393634 3.859059 2.492461 5.004661 5.831815 2.859179 0.000000 5.699044 3.716136 4.325603 4.974899 2.868669 5.084620 2.503877 3.858069 1.466368 2.499586 4.358176 6.324536 0.000000 5.145321 4.236673 3.900059 4.787573 2.449731 5.299945 2.883656 4.363090 2.514306 1.440449 5.223734 6.656700 1.446448 0.000000 6.152782 5.191904 4.810912 4.959670 3.818285 4.316466 2.472635 2.857859 1.443149 4.324936 2.461373 5.147683 2.539586 3.845124 0.000000 6.151587 6.548228 4.954157 4.816494 4.335452 3.801739 2.861892 2.480662 2.471446 5.170783 1.439655 4.296909 3.812856 4.984559 1.385557 0.000000 5.660621 8.949336 4.935614 4.289304 5.058988 2.827473 3.828964 2.480752 4.325217 6.290559 1.433379 2.451074 5.791491 6.624243 3.772004 2.504461 0.000000 5.145955 10.008897 4.778962 3.895496 5.290745 2.442803 4.345788 2.866377 5.187601 6.632314 2.465830 1.429211 6.623300 7.229132 4.925835 3.783920 1.397624 0.000000 7.121277 2.392589 5.749594 6.359087 4.292978 6.366528 3.822028 5.046572 2.534244 3.786463 5.259357 7.530474 1.425714 2.465330 2.987399 4.372809 6.662139 7.658493 0.000000 6.237388 3.734242 5.115621 6.065257 3.749797 6.694000 4.310628 5.789546 3.818007 2.490563 6.617988 8.062655 2.482202 1.427486 5.020662 6.262867 8.030066 8.655494 2.823778 0.000000 7.911511 1.407347 6.601740 7.336130 5.117043 7.535600 4.961095 6.293499 3.813107 4.270309 6.623872 8.767084 2.458427 2.830257 4.387606 5.773052 8.038155 8.989766 1.400654 2.430758 0.000000 7.539530 2.478620 6.347738 7.223903 4.912632 7.691717 5.174558 6.622758 4.334260 3.775646 7.225762 9.016528 2.868233 2.463406 5.253816 6.605811 8.658948 9.448516 2.461041 1.396793 1.425877 0.000000 2.121245 8.308219 1.101389 2.180547 2.158162 2.592356 2.737957 2.831713 3.997058 3.221086 4.078255 3.660383 4.701493 4.389293 4.947641 4.971602 4.815667 4.644545 6.082667 5.603417 6.977039 6.785849 0.000000 2.122270 8.398252 2.183796 1.101130 2.604256 2.161450 2.860704 2.741046 4.106777 3.654811 4.006003 3.232593 4.862597 4.657840 5.001243 4.976155 4.670205 4.380272 6.186971 5.865177 7.108466 6.983643 3.116029 0.000000 3.782593 6.289486 2.947985 4.083548 2.147648 5.095972 3.488538 4.731339 3.979183 1.095287 5.981251 6.470142 3.485230 2.194077 5.417334 6.237331 7.201951 7.408405 4.655324 2.714730 4.895278 4.107166 3.533415 4.078602 0.000000 3.800148 10.875878 4.094592 2.958999 5.107944 2.157579 4.744229 3.483090 5.979471 6.465861 3.952858 1.094456 7.236040 7.427804 6.215201 5.389497 3.441050 2.195968 8.492421 8.801503 9.684060 9.836056 4.083236 3.538394 6.970844 0.000000 7.176508 4.535411 5.803899 6.018849 4.693324 5.407927 3.462068 3.950821 2.197507 4.968101 3.443061 6.206181 2.764637 4.199012 1.093189 2.138325 4.640649 5.883608 2.648713 5.152616 3.991490 5.089533 5.934595 6.003051 6.044049 7.281232 0.000000 7.167524 6.997528 6.007695 5.803142 5.429307 4.666194 3.957618 3.465969 3.464413 6.238326 2.186468 4.918045 4.694938 5.958781 2.157077 1.096093 2.720582 4.112997 5.019523 7.173563 6.404064 7.377854 5.961991 5.962559 7.311083 5.993027 2.464373 0.000000 6.755021 9.260709 5.989838 5.380398 6.014966 3.923519 4.696069 3.465788 4.945120 7.182252 2.182164 3.447024 6.389432 7.369770 4.101192 2.720440 1.096201 2.167343 7.083225 8.741796 8.481787 9.241799 5.827168 5.718444 8.138751 4.349831 4.779420 2.475553 0.000000 5.972128 11.031451 5.755409 4.815400 6.360088 3.429890 5.440490 3.961302 6.254566 7.711249 3.457702 2.188112 7.699833 8.323947 5.896162 4.667506 2.165589 1.095134 8.700021 9.750431 10.045945 10.534467 5.567303 5.295873 8.462079 2.523662 6.799734 4.810640 2.499362 0.000000 7.766681 2.552863 6.375168 6.845412 4.985749 6.629281 4.221518 5.222003 2.804932 4.697510 5.132722 7.663005 2.206629 3.473792 2.691093 4.014794 6.457354 7.589130 1.092052 3.914456 2.134353 3.428934 6.644585 6.686690 5.637508 8.682708 1.990402 4.451798 6.716648 8.576136 0.000000 6.204782 4.634169 5.262261 6.289107 4.072925 7.116384 4.934114 6.390638 4.689031 2.700496 7.365872 8.507470 3.468975 2.177277 5.980729 7.158501 8.743744 9.240061 3.919507 1.095762 3.429032 2.162481 5.780087 6.090135 2.462986 9.147341 6.196033 8.116098 9.527631 10.330665 5.010194 0.000000 8.404108 2.739254 7.279055 8.192117 5.884456 8.735659 6.244983 7.702254 5.431352 4.661232 8.322814 10.074839 3.965285 3.459549 6.325823 7.687006 9.755966 10.536710 3.452148 2.172376 2.195591 1.097098 7.722868 7.925159 4.806837 10.869944 6.098178 8.433465 10.334182 11.624342 4.323300 2.502607 0.000000 9.836772 0.989017 8.555921 9.304770 7.074763 9.513661 6.943975 8.250763 5.749956 6.128105 8.480425 10.727939 4.441639 4.706848 6.127711 7.496043 9.867580 10.888954 3.233198 3.917787 1.988470 2.533676 8.922125 9.029159 6.600724 11.656784 5.510968 7.974828 10.213452 11.926310 3.525385 4.648165 2.371441 0.000000 0.6040776 0.1948345 0.1486495 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 64044 LenC2= 10788 LenP2D= 35625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.213738366500 -918.306172142896 -0.092433776396 -918.428451279329 -0.122279136433 -918.254491115195 0.173960164135 -918.441965799219 -0.187474684024 -918.459426045698 -0.017460246479 -918.459577702652 -0.000151656953 -918.459610135566 -0.000032432914 -918.459611725145 -0.000001589579 -918.459646901516 -0.000035176371 -918.459657389923 -0.000010488407 -918.459654711672 0.000002678252 -918.459657724853 -0.000003013181 -918.459657808712 -0.000000083859 -918.459657809796 -0.000000001084 -918.459657809752 0.000000000045 -918.459657809847 -0.000000000095 -918.459657809834 0.000000000013 -918.459657810 18 9.153584372542e+02 -5.387979648469e+03 1.929508559470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -8.33366835e-01 -3.37168113e-01 -1.78554960e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 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 0.023919396 0.069619933 0.001718804 -0.010883839 -0.029067646 0.001979177 -0.025984258 -0.043060153 0.001573991 -0.006544425 -0.048033912 -0.002683421 -0.018486850 0.046254326 0.002408579 0.024253454 0.019485257 -0.003160386 0.004535924 0.004625515 -0.000591579 0.003786079 0.021424895 0.003344366 0.002883263 0.001402479 -0.000204393 0.028849508 0.010504056 -0.005269809 0.013499907 -0.002792848 0.000136320 -0.002442906 0.014907305 0.004270117 -0.014615180 -0.010919636 -0.000261403 -0.006372174 0.003988495 0.003289363 0.010421946 -0.023859865 -0.000557576 -0.038008606 -0.012596373 -0.000447437 0.020156304 -0.005001552 0.000280175 0.004128249 -0.022699926 -0.004036535 0.000365130 -0.014453803 0.000383960 -0.018823038 0.002470547 0.001182910 0.025750448 -0.006394301 -0.000881081 0.001586733 0.032064083 -0.001974078 0.007054617 -0.006857864 -0.006580034 -0.009932303 -0.001643431 0.006396278 -0.001820193 0.003838015 -0.000638174 0.002622217 0.005212245 0.000956699 -0.005879843 -0.001597785 0.000566205 0.002423744 -0.004591943 -0.000998910 -0.001209270 -0.005990228 -0.000226324 0.005909015 -0.002399551 -0.000879874 0.000414733 -0.004571449 0.000175174 0.002559155 0.004932855 -0.000179161 -0.008144652 0.002590593 0.000224524 -0.015972285 0.003211665 0.000683535 0.069619933 0.015188597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.505817160539 -918.506022588109 -0.000205427569 -918.505903159627 0.000119428481 -918.506060980631 -0.000157821004 -918.506066389225 -0.000005408594 -918.506256265878 -0.000189876653 -918.506261362317 -0.000005096440 -918.506258499373 0.000002862945 -918.506261774559 -0.000003275186 -918.506261872036 -0.000000097477 -918.506261874417 -0.000000002381 -918.506261874492 -0.000000000075 -918.506261874513 -0.000000000021 -918.506261874569 -0.000000000056 -918.506261875 14 9.140091629053e+02 -5.342041712035e+03 1.907351081435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802197 -18.785595 -9.978948 -9.953286 -9.952987 -9.932442 -9.932322 -9.931521 -9.931052 -9.929661 -9.929640 -9.926401 -9.924277 -9.922891 -9.920573 -9.916493 -9.915622 -9.915221 -9.915127 -9.914489 -9.914080 -9.910800 -0.979643 -0.960621 -0.819598 -0.797092 -0.764364 -0.754242 -0.720521 -0.711645 -0.685848 -0.670346 -0.662925 -0.634819 -0.593964 -0.586806 -0.572140 -0.550334 -0.545678 -0.528745 -0.503533 -0.497669 -0.471212 -0.462891 -0.451839 -0.440572 -0.431298 -0.416649 -0.411022 -0.407763 -0.398046 -0.390033 -0.378161 -0.375381 -0.370564 -0.366327 -0.361922 -0.355605 -0.349264 -0.333971 -0.330650 -0.320665 -0.313319 -0.306290 -0.299164 -0.293195 -0.274607 -0.263302 -0.251902 -0.236907 -0.220403 -0.219474 -0.206330 -0.188653 -0.088324 -0.073962 -0.057079 -0.027458 -0.025801 0.003857 0.008515 0.023769 0.029225 0.046247 0.079577 0.093841 0.096141 0.106306 0.110428 0.116885 0.119898 0.126610 0.131946 0.137136 0.142251 0.153909 0.164205 0.168138 0.175742 0.183410 0.194041 0.204549 0.205920 0.211035 0.213877 0.224294 0.233025 0.240374 0.243301 0.250989 0.255892 0.260404 0.261984 0.273329 0.277355 0.286569 0.288812 0.297572 0.301640 0.308231 0.310374 0.315360 0.325080 0.331138 0.331796 0.334577 0.341746 0.344378 0.347700 0.351635 0.359783 0.360705 0.365166 0.371508 0.375147 0.378873 0.381842 0.386761 0.394538 0.400985 0.403463 0.406041 0.411081 0.418618 0.425070 0.429802 0.442636 0.451172 0.453389 0.462782 0.466954 0.482179 0.484162 0.494123 0.510033 0.515661 0.517226 0.536061 0.540986 0.548783 0.561504 0.566069 0.570292 0.590459 0.594134 0.608482 0.617192 0.633512 0.645705 0.648275 0.659747 0.672959 0.688612 0.694808 0.698924 0.714229 0.719891 0.727651 0.753278 0.771678 0.791777 0.806496 0.826092 0.852910 0.872358 0.877272 0.897755 0.909034 0.927611 0.935360 0.944131 0.960853 0.968107 0.975085 0.982192 0.998088 1.006358 1.011484 1.026558 1.034663 1.065690 1.086022 1.090981 1.140258 1.152441 1.163069 1.182948 1.206488 1.221407 1.240067 1.250493 1.262556 1.295765 1.321422 1.352740 1.358831 1.404888 1.407104 1.440558 1.492951 1.660921 1.718917 22.236987 22.422700 22.482733 22.514699 22.546329 22.559333 22.595630 22.608008 22.626318 22.631591 22.655665 22.690711 22.704241 22.706756 22.742096 22.761952 22.773452 22.777889 22.796532 22.811649 41.501487 41.510163 29.116938 29.117910 15.956444 15.954620 15.954950 15.953652 15.953802 15.953540 15.953376 15.952424 15.953890 15.953069 15.952943 15.954172 15.954075 15.955394 15.953331 15.954446 15.953849 15.954264 15.952726 15.952759 2.580446 2.298009 1.490520 1.511282 1.549130 1.577775 1.617098 1.602285 1.690224 1.685619 1.717856 1.794382 1.571670 1.587353 1.433029 1.521857 1.742997 1.584652 1.543669 1.304488 1.332594 1.424986 1.339063 1.380951 1.481804 1.497438 1.406366 1.364456 1.275947 1.491325 1.205403 1.343007 1.359384 1.435391 1.392219 1.427732 1.405409 1.620349 1.267691 1.686322 1.743055 1.650914 1.250094 1.515866 1.396483 1.242505 1.367615 1.662167 1.296212 2.166946 1.384206 1.473768 1.433108 1.429239 1.540301 1.571114 1.561148 2.092304 2.106148 1.483581 1.946012 1.709342 1.438467 1.282862 1.521831 1.324533 1.250510 1.350944 1.332313 1.355643 1.328919 1.632183 1.295247 1.798266 1.695098 1.342676 1.526718 1.386195 1.527731 1.313915 1.295598 1.244491 1.258428 1.568110 1.266288 1.396186 1.266823 1.445437 1.357629 1.546909 1.293996 1.311006 1.603845 1.670171 1.357833 1.576529 1.620891 1.773007 1.535817 1.686344 1.398155 1.723014 1.860604 1.920802 1.828089 1.836512 1.741063 1.577032 1.766213 1.636630 1.898777 2.014943 1.793736 1.974240 1.918231 1.880443 1.811728 1.928879 1.911229 2.032224 1.672917 2.485491 1.803763 2.026505 2.341629 1.845953 1.746731 2.069652 1.716074 2.216543 1.741273 1.769105 2.334127 1.853090 2.319071 1.802584 2.468185 2.267047 2.044031 2.178929 2.110075 2.103149 2.280228 2.751441 2.682464 2.607682 2.614254 2.949606 2.184398 2.829183 2.561434 2.508590 2.462184 2.643582 2.299522 2.354826 2.266588 2.189879 2.561329 2.305330 2.349593 2.393068 2.643272 2.597728 2.551724 2.587338 2.951494 2.833070 2.824873 2.856917 2.781753 2.803213 2.881042 2.895569 2.868329 2.927281 2.906390 2.939842 2.689093 2.782332 2.811284 2.861298 2.905559 2.571351 2.811771 2.940883 3.110643 2.970436 3.025626 3.007844 2.991049 2.964689 2.884321 3.011028 2.872838 3.023910 2.894044 2.902596 5.103214 5.026978 57.413645 57.407468 57.408120 57.406577 57.415327 57.401393 57.409000 57.406704 57.398909 57.397490 57.413777 57.396463 57.405120 57.407019 57.402453 57.394154 57.398297 57.386315 57.393425 57.378352 105.843918 105.845508 9.140091629053D+02 PT3161.500S 2017-08-22T05:48:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C 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 -0.119659 -0.408606 -0.378761 -0.375858 0.270075 0.306679 0.087258 0.007431 0.316056 -0.775057 0.530652 -0.450015 0.244634 0.493549 -0.453695 -0.529291 -0.462266 -0.239838 -0.536399 -0.457186 0.336161 -0.469261 0.247969 0.246802 0.265151 0.260842 0.233824 0.243072 0.246903 0.233215 0.250677 0.249338 0.227618 0.357987 0.00000 -9.93244 -9.93232 -9.93152 -9.93105 -9.92966 -9.92964 -9.92640 -9.92428 -9.92289 -9.92057 -9.91649 -9.91562 -9.91522 -9.91513 -9.91449 -9.91408 -9.91080 -0.97964 -0.96062 -0.81960 -0.79709 -0.76436 -0.75424 -0.72052 -0.71164 -0.68585 -0.67035 -0.66293 -0.63482 -0.59396 -0.58681 -0.57214 -0.55033 -0.54568 -0.52875 -0.50353 -0.49767 -0.47121 -0.46289 -0.45184 -0.44057 -0.43130 -0.41665 -0.41102 -0.40776 -0.39805 -0.39003 -0.37816 -0.37538 -0.37056 -0.36633 -0.36192 -0.35561 -0.34926 -0.33397 -0.33065 -0.32067 -0.31332 -0.30629 -0.29916 -0.29319 -0.27461 -0.26330 -0.25190 -0.23691 -0.22040 -0.21947 -0.20633 -0.18865 -0.08832 -0.07396 -0.05708 -0.02746 -0.02580 0.00386 0.00852 0.02377 0.02922 0.04625 0.07958 0.09384 0.09614 0.10631 0.11043 0.11688 0.11990 0.12661 0.13195 0.13714 0.14225 0.15391 0.16420 0.16814 0.17574 0.18341 0.19404 0.20455 0.20592 0.21104 0.21388 0.22429 0.23303 0.24037 0.24330 0.25099 0.25589 0.26040 0.26198 0.27333 0.27736 0.28657 0.28881 0.29757 0.30164 0.30823 0.31037 0.31536 0.32508 0.33114 0.33180 0.33458 0.34175 0.34438 0.34770 0.35164 0.35978 0.36071 0.36517 0.37151 0.37515 0.37887 0.38184 0.38676 0.39454 0.40098 0.40346 0.40604 0.41108 0.41862 0.42507 0.42980 0.44264 0.45117 0.45339 0.46278 0.46695 0.48218 0.48416 0.49412 0.51003 0.51566 0.51723 0.53606 0.54099 0.54878 0.56150 0.56607 0.57029 0.59046 0.59413 0.60848 0.61719 0.63351 0.64570 0.64828 0.65975 0.67296 0.68861 0.69481 0.69892 0.71423 0.71989 0.72765 0.75328 0.77168 0.79178 0.80650 0.82609 0.85291 0.87236 0.87727 0.89776 0.90903 0.92761 0.93536 0.94413 0.96085 0.96811 0.97509 0.98219 0.99809 1.00636 1.01148 1.02656 1.03466 1.06569 1.08602 1.09098 1.14026 1.15244 1.16307 1.18295 1.20649 1.22141 1.24007 1.25049 1.26256 1.29576 1.32142 1.35274 1.35883 1.40489 1.40710 1.44056 1.49295 1.66092 1.71892 22.23699 22.42270 22.48273 22.51470 22.54633 22.55933 22.59563 22.60801 22.62632 22.63159 22.65567 22.69071 22.70424 22.70676 22.74210 22.76195 22.77345 22.77789 22.79653 22.81165 41.50149 41.51016 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13280 0.85883 0.98893 0.94651 1.07951 0.95338 1.24488 0.35862 0.28438 0.36497 1.13231 0.85944 0.94881 0.89928 0.98188 1.15690 1.31450 0.20087 0.40721 0.53105 1.17429 0.81394 0.73727 0.62564 0.90047 0.77287 0.91976 0.16682 0.13431 0.10513 1.17429 0.81395 0.73699 0.62673 0.90888 0.75861 0.92412 0.20545 0.08227 0.10580 1.17436 0.81374 0.74894 0.42473 0.92471 0.87616 0.79077 -0.13608 -0.23800 0.20135 1.17439 0.81378 0.75425 0.41655 0.92653 0.87295 0.78194 -0.14677 -0.16643 0.19575 1.17435 0.81369 0.74263 0.53510 0.90551 0.90253 0.78182 -0.05121 -0.02370 0.23274 1.17434 0.81369 0.74275 0.53198 0.89751 0.91184 0.78492 -0.00306 -0.05761 0.22953 1.17433 0.81374 0.74914 0.48487 0.91190 0.91791 0.77654 -0.18115 -0.15099 0.21998 1.17433 0.81389 0.74571 0.60655 0.92376 0.93884 0.76821 0.33129 0.23109 0.24756 1.17435 0.81379 0.75555 0.45031 0.92685 0.91572 0.76797 -0.10012 -0.39848 0.20459 1.17437 0.81402 0.74994 0.57145 0.93714 0.91757 0.76547 0.15122 0.13236 0.24021 1.17434 0.81372 0.74905 0.49134 0.91365 0.91491 0.77298 -0.07383 -0.18184 0.21754 1.17431 0.81381 0.75160 0.44750 0.92184 0.91102 0.78681 -0.07803 -0.41395 0.20721 1.17435 0.81395 0.74846 0.56719 0.94558 0.91744 0.75848 0.16184 0.09718 0.24148 1.17437 0.81394 0.74922 0.57524 0.92370 0.93479 0.75748 0.17389 0.16424 0.24859 1.17437 0.81399 0.75140 0.56490 0.91307 0.94047 0.76169 0.08200 0.20321 0.24889 1.17441 0.81413 0.75437 0.53534 0.94294 0.91017 0.75305 0.12574 -0.01314 0.24171 1.17427 0.81399 0.74298 0.56717 0.90182 0.94609 0.80044 0.10205 0.19788 0.25165 1.17437 0.81397 0.75215 0.55866 0.91590 0.94368 0.75581 0.09151 0.19555 0.24409 1.17446 0.81393 0.77334 0.33280 0.85392 0.86782 0.80477 -0.03647 -0.06926 0.20027 1.17432 0.81410 0.74351 0.55888 0.93636 0.89811 0.80032 0.18203 0.03537 0.27111 0.51001 0.23452 0.50996 0.23368 0.51448 0.22207 0.51431 0.22731 0.51882 0.25058 0.51552 0.24419 0.51594 0.23945 0.51559 0.25472 0.51422 0.23691 0.51607 0.23579 0.51318 0.26135 0.48463 0.15757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C 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 -0.212816 -0.432241 -0.350504 -0.337093 0.419323 0.377056 -0.013456 -0.025885 0.283722 -0.781234 0.489473 -0.453745 0.208146 0.477882 -0.425942 -0.515464 -0.453986 -0.238705 -0.498322 -0.445698 0.284428 -0.414106 0.255479 0.256360 0.263455 0.258382 0.230602 0.240289 0.244612 0.229695 0.248870 0.248141 0.225479 0.357802 0.00000 -9.75428081e-01 -6.94287115e-01 -1.25704314e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4793 -1.7647 -0.0320 3.0434 -96.2562 -127.4131 -130.6482 -17.4821 0.1846 0.0499 21.8496 -9.3072 -12.5424 -17.4821 0.1846 0.0499 -130.6873 -64.9311 0.6152 -17.0127 0.5012 11.3652 6.1760 8.3785 -6.7461 2.7426 -4951.5887 -2287.9790 -183.9898 -229.4505 -23.0191 -260.5051 -1.0649 0.6633 2.2437 -1574.9261 -1248.4594 -428.6168 15.8644 0.9439 32.1158 0 -918.5062619 4.988E-9 6.836E-4 16.2446416,-6.9196901,-9.3249515,-12.9974765,0.1372789,0.0371148 C01 [X(C20H12O2)] -0.9754281 -0.6942871 -0.0125704 @ 0.000200461 0.000613406 -0.000053000 0.000636135 0.000450072 -0.000054908 -0.003505458 0.000665614 -0.002133933 0.003106790 -0.001932390 0.002292277 0.000726056 -0.001357190 0.000088296 -0.001261218 -0.000221313 -0.000210781 0.000668436 0.001193996 0.000002217 -0.000049686 0.000931515 0.000023577 -0.000586856 -0.000381116 -0.000027526 -0.000319741 0.000286028 -0.000340948 0.000184544 -0.000492006 -0.000069509 0.000453263 0.000048949 0.000322722 -0.000015097 -0.000403848 0.000003898 0.000149337 0.000518417 0.000147066 -0.000017236 0.000165674 0.000086423 0.000065538 0.000129228 -0.000060031 0.000024666 -0.000220119 0.000045447 0.000215558 0.000135093 -0.000133177 0.000082007 -0.000099142 -0.000018785 -0.000274260 0.000183847 0.000022279 -0.000716613 -0.000820694 0.000085371 0.000217306 0.000155386 -0.000065670 0.000256469 0.000206471 -0.000224106 -0.000073271 0.000301890 0.000210651 0.000079706 0.000099042 0.000047630 0.000050539 0.000138362 -0.000022500 -0.000014622 -0.000103499 0.000008691 -0.000107714 -0.000091258 0.000000762 0.000012620 -0.000064320 0.000007050 0.000081818 -0.000067331 0.000020154 0.000057927 -0.000066565 -0.000006466 -0.000066103 0.000010337 -0.000011248 -0.000153921 0.000147047 -0.000000036 -0.000107381 -0.000059580 0.000018112 272.21279999999985 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000115064 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28458.inp" -scrdir="/scratch/" chk=000115064-Freq.chk nprocshared=8 mem=31GB #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 000115064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003498 0.000680 0.011759 0.003086 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.952299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.1752225756 244 576 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.291435 0.000000 1.525239 7.965675 0.000000 1.525832 8.649823 1.481273 0.000000 2.848826 6.482534 1.496942 2.419868 0.000000 2.851394 8.747590 2.415689 1.499753 3.070556 0.000000 3.718975 6.193294 2.370605 2.693912 1.480815 2.589516 0.000000 3.705096 7.437515 2.675514 2.362277 2.585755 1.465508 1.479973 0.000000 5.099271 4.926218 3.710371 4.098436 2.503067 3.870892 1.429976 2.515381 0.000000 3.781789 5.676655 2.632221 3.667967 1.378081 4.441719 2.492779 3.845061 2.885111 0.000000 5.088681 7.579612 4.086115 3.705287 3.878092 2.483572 2.516789 1.437571 2.891864 5.006701 0.000000 3.800413 9.917620 3.681499 2.648219 4.457612 1.393634 3.859059 2.492460 5.004662 5.831814 2.859179 0.000000 5.699044 3.716135 4.325603 4.974899 2.868668 5.084620 2.503876 3.858069 1.466368 2.499586 4.358176 6.324536 0.000000 5.145322 4.236672 3.900059 4.787573 2.449732 5.299945 2.883656 4.363091 2.514306 1.440450 5.223734 6.656700 1.446447 0.000000 6.152782 5.191904 4.810911 4.959670 3.818285 4.316466 2.472636 2.857859 1.443149 4.324936 2.461373 5.147683 2.539587 3.845124 0.000000 6.151587 6.548227 4.954156 4.816494 4.335451 3.801739 2.861892 2.480662 2.471445 5.170783 1.439655 4.296909 3.812855 4.984559 1.385556 0.000000 5.660621 8.949336 4.935614 4.289305 5.058989 2.827473 3.828964 2.480752 4.325217 6.290559 1.433379 2.451074 5.791491 6.624243 3.772003 2.504461 0.000000 5.145955 10.008897 4.778962 3.895497 5.290746 2.442803 4.345789 2.866377 5.187601 6.632314 2.465830 1.429212 6.623300 7.229133 4.925835 3.783920 1.397624 0.000000 7.121277 2.392590 5.749593 6.359086 4.292978 6.366528 3.822027 5.046572 2.534243 3.786463 5.259357 7.530474 1.425714 2.465330 2.987400 4.372808 6.662139 7.658493 0.000000 6.237389 3.734242 5.115621 6.065257 3.749797 6.694000 4.310627 5.789547 3.818006 2.490564 6.617988 8.062655 2.482202 1.427486 5.020662 6.262866 8.030066 8.655494 2.823777 0.000000 7.911511 1.407347 6.601740 7.336130 5.117043 7.535600 4.961094 6.293499 3.813106 4.270310 6.623872 8.767084 2.458427 2.830257 4.387606 5.773051 8.038155 8.989766 1.400654 2.430758 0.000000 7.539530 2.478620 6.347737 7.223902 4.912631 7.691716 5.174558 6.622758 4.334259 3.775647 7.225762 9.016527 2.868233 2.463405 5.253816 6.605811 8.658948 9.448516 2.461041 1.396793 1.425878 0.000000 2.121245 8.308219 1.101389 2.180547 2.158162 2.592357 2.737957 2.831713 3.997058 3.221085 4.078255 3.660383 4.701493 4.389293 4.947641 4.971602 4.815667 4.644546 6.082666 5.603417 6.977039 6.785849 0.000000 2.122270 8.398252 2.183796 1.101130 2.604256 2.161450 2.860704 2.741045 4.106778 3.654811 4.006004 3.232593 4.862597 4.657841 5.001243 4.976155 4.670205 4.380273 6.186971 5.865177 7.108466 6.983642 3.116029 0.000000 3.782594 6.289486 2.947985 4.083547 2.147648 5.095972 3.488538 4.731339 3.979184 1.095287 5.981252 6.470142 3.485230 2.194078 5.417335 6.237331 7.201951 7.408406 4.655324 2.714731 4.895279 4.107166 3.533415 4.078602 0.000000 3.800148 10.875877 4.094591 2.958999 5.107945 2.157579 4.744230 3.483089 5.979471 6.465861 3.952858 1.094456 7.236040 7.427804 6.215200 5.389497 3.441049 2.195968 8.492421 8.801503 9.684060 9.836055 4.083236 3.538394 6.970844 0.000000 7.176508 4.535410 5.803898 6.018849 4.693323 5.407927 3.462068 3.950822 2.197506 4.968101 3.443061 6.206181 2.764636 4.199011 1.093189 2.138325 4.640650 5.883608 2.648713 5.152615 3.991489 5.089532 5.934595 6.003051 6.044048 7.281232 0.000000 7.167524 6.997528 6.007694 5.803142 5.429307 4.666194 3.957618 3.465969 3.464413 6.238326 2.186468 4.918045 4.694938 5.958781 2.157076 1.096094 2.720582 4.112997 5.019523 7.173563 6.404064 7.377854 5.961990 5.962559 7.311084 5.993027 2.464374 0.000000 6.755021 9.260709 5.989838 5.380399 6.014966 3.923519 4.696070 3.465789 4.945121 7.182252 2.182165 3.447024 6.389433 7.369771 4.101192 2.720441 1.096201 2.167343 7.083225 8.741796 8.481787 9.241799 5.827169 5.718444 8.138752 4.349831 4.779421 2.475553 0.000000 5.972128 11.031450 5.755409 4.815400 6.360088 3.429890 5.440490 3.961302 6.254566 7.711249 3.457702 2.188113 7.699833 8.323947 5.896162 4.667507 2.165589 1.095134 8.700021 9.750431 10.045945 10.534467 5.567303 5.295873 8.462080 2.523662 6.799735 4.810639 2.499362 0.000000 7.766681 2.552863 6.375167 6.845412 4.985749 6.629280 4.221518 5.222003 2.804932 4.697510 5.132722 7.663005 2.206629 3.473791 2.691094 4.014793 6.457354 7.589131 1.092052 3.914456 2.134353 3.428934 6.644585 6.686690 5.637509 8.682707 1.990401 4.451798 6.716648 8.576136 0.000000 6.204782 4.634169 5.262261 6.289107 4.072924 7.116384 4.934113 6.390638 4.689031 2.700496 7.365871 8.507470 3.468974 2.177277 5.980730 7.158500 8.743744 9.240061 3.919507 1.095762 3.429032 2.162481 5.780086 6.090135 2.462986 9.147340 6.196032 8.116097 9.527632 10.330665 5.010194 0.000000 8.404109 2.739254 7.279055 8.192117 5.884456 8.735660 6.244983 7.702255 5.431352 4.661233 8.322815 10.074839 3.965286 3.459549 6.325824 7.687006 9.755967 10.536711 3.452148 2.172376 2.195592 1.097098 7.722868 7.925160 4.806837 10.869944 6.098178 8.433465 10.334182 11.624343 4.323301 2.502607 0.000000 9.836772 0.989017 8.555921 9.304769 7.074762 9.513661 6.943975 8.250764 5.749955 6.128105 8.480425 10.727938 4.441639 4.706847 6.127711 7.496042 9.867580 10.888954 3.233198 3.917787 1.988470 2.533676 8.922125 9.029159 6.600724 11.656783 5.510967 7.974827 10.213452 11.926310 3.525384 4.648165 2.371441 0.000000 C20H12O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,17,12,20,16,22,15,10,19,11,14,21,9,6,13,5,8,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s3;s4;s5;s6s7;s7;s5;s8;s6;s9;s10s13;s9;s11s15;s11;s12s17;s13;s14;s2s19;s20s21;s3;s4;s10;s12;s15;s16;s17;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6040776 0.1948346 0.1486495 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= 12246 NPrTT= 64044 LenC2= 10788 LenP2D= 35625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.282602006761 -918.359023957713 -0.076421950951 -918.453008741682 -0.093984783969 -917.945316093621 0.507692648061 -918.444110470630 -0.498794377010 -918.505700267910 -0.061589797279 -918.505982077473 -0.000281809563 -918.506045165888 -0.000063088416 -918.506048085789 -0.000002919900 -918.506247811716 -0.000199725927 -918.506247516169 0.000000295548 -918.506248166143 -0.000000649974 -918.506248303310 -0.000000137167 -918.506248331066 -0.000000027756 -918.506248333262 -0.000000002196 -918.506248333340 -0.000000000078 -918.506248333382 -0.000000000043 -918.506248333378 0.000000000005 -918.506248333 18 9.140092761253e+02 -5.342042013578e+03 1.907351266544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 4160749568 MDV= 3713827532 LenX= 3713827532 LenY= 3713767555 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.38D+03 1.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D+02 1.60D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.33D+00 1.01D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.80D-04 3.39D-03. 88 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.38D-07 3.30D-05. 23 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.16D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.34D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.492 -16.652 241.004 0.763 0.687 92.222 844.110 -21.212 563.395 3.926 1.576 152.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2392.900S 2017-08-22T05:53:39.000+02:00 -18.80220 -18.78559 -9.97895 -9.95328 -9.95298 -9.93244 -9.93232 -9.93152 -9.93105 -9.92966 -9.92964 -9.92640 -9.92427 -9.92289 -9.92057 -9.91649 -9.91562 -9.91522 -9.91512 -9.91449 -9.91408 -9.91080 -0.97964 -0.96062 -0.81960 -0.79709 -0.76436 -0.75424 -0.72052 -0.71164 -0.68585 -0.67035 -0.66292 -0.63482 -0.59396 -0.58681 -0.57214 -0.55033 -0.54568 -0.52874 -0.50353 -0.49767 -0.47121 -0.46289 -0.45184 -0.44057 -0.43130 -0.41665 -0.41102 -0.40776 -0.39804 -0.39003 -0.37816 -0.37538 -0.37056 -0.36633 -0.36192 -0.35560 -0.34926 -0.33397 -0.33065 -0.32066 -0.31332 -0.30629 -0.29916 -0.29319 -0.27461 -0.26330 -0.25190 -0.23691 -0.22040 -0.21947 -0.20633 -0.18865 -0.08832 -0.07396 -0.05708 -0.02746 -0.02580 0.00386 0.00852 0.02377 0.02923 0.04625 0.07958 0.09384 0.09614 0.10631 0.11044 0.11689 0.11990 0.12661 0.13195 0.13714 0.14225 0.15391 0.16421 0.16814 0.17574 0.18342 0.19405 0.20456 0.20593 0.21104 0.21388 0.22430 0.23303 0.24038 0.24330 0.25101 0.25591 0.26041 0.26199 0.27335 0.27736 0.28658 0.28882 0.29758 0.30164 0.30824 0.31038 0.31537 0.32509 0.33115 0.33180 0.33458 0.34176 0.34438 0.34770 0.35164 0.35979 0.36072 0.36517 0.37151 0.37515 0.37888 0.38184 0.38677 0.39455 0.40100 0.40346 0.40605 0.41109 0.41862 0.42508 0.42981 0.44264 0.45118 0.45339 0.46278 0.46696 0.48217 0.48416 0.49413 0.51004 0.51566 0.51723 0.53606 0.54099 0.54878 0.56150 0.56607 0.57029 0.59045 0.59413 0.60848 0.61719 0.63352 0.64571 0.64828 0.65975 0.67296 0.68861 0.69481 0.69892 0.71423 0.71990 0.72765 0.75328 0.77167 0.79178 0.80649 0.82608 0.85291 0.87235 0.87727 0.89776 0.90904 0.92761 0.93536 0.94413 0.96086 0.96811 0.97509 0.98220 0.99810 1.00636 1.01149 1.02656 1.03467 1.06570 1.08602 1.09099 1.14027 1.15245 1.16307 1.18295 1.20649 1.22141 1.24007 1.25050 1.26256 1.29576 1.32142 1.35275 1.35883 1.40489 1.40711 1.44056 1.49295 1.66092 1.71892 22.23699 22.42270 22.48274 22.51470 22.54633 22.55933 22.59563 22.60801 22.62632 22.63159 22.65567 22.69071 22.70424 22.70676 22.74210 22.76195 22.77345 22.77789 22.79653 22.81165 41.50149 41.51016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C 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 -0.212820 -0.432239 -0.350521 -0.337070 0.419332 0.377014 -0.013472 -0.025747 0.283732 -0.781246 0.489449 -0.453739 0.208114 0.477900 -0.425943 -0.515477 -0.453998 -0.238702 -0.498349 -0.445701 0.284428 -0.414086 0.255470 0.256346 0.263460 0.258380 0.230598 0.240285 0.244614 0.229695 0.248874 0.248141 0.225475 0.357802 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 C C C C C C C C C C C C C C C C C C C C -0.212820 -0.074437 -0.095050 -0.080724 0.419332 0.377014 -0.013472 -0.025747 0.283732 -0.517786 0.489449 -0.195359 0.208114 0.477900 -0.195345 -0.275192 -0.209384 -0.009008 -0.249474 -0.197560 0.284428 -0.188611 0.00000 -9.88911949e-01 -6.74919453e-01 -1.57238370e-02 4.06491547e+02 -1.66524627e+01 2.41003813e+02 7.63144234e-01 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