Gaussian 09 GINC-KIMIK2077 CBGUSER 000281738 EM64L-G09RevD.01 25-Apr-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 310.1995999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,12,13,14,11,15,9,17,16,10,8,18,19,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39OOO1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;;s2s8;s8s9;s9;s10s12;s9;s1s2;s5s14;;s3s5s17;s4s6s16;s17;s17;s20;s21;s22s23;s11;s12;s13;s14;s15;s15;s5;s20;s21;s22;s23;s24;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21241.inp" -scrdir="/scratch/" chk=000281738.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281738 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 16 17 17 17 20 20 21 21 22 22 23 23 24 8 15 10 15 18 19 16 18 31 7 19 37 38 39 10 11 11 12 14 13 25 13 26 27 16 28 29 30 19 18 20 21 22 32 23 33 24 34 24 35 36 1.3893 1.4658 1.3881 1.4659 1.2176 1.2243 1.441 1.4044 1.0203 1.418 1.3877 1.0384 1.0311 1.0309 1.429 1.3733 1.4251 1.3964 1.4704 1.3757 1.0861 1.4142 1.0979 1.0868 1.3424 1.0983 1.098 1.0978 1.5119 1.4971 1.4003 1.4003 1.398 1.0907 1.3977 1.0899 1.399 1.0897 1.3993 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 16 16 18 7 7 19 6 6 38 1 1 10 11 11 12 2 2 8 8 8 9 9 9 13 10 10 12 9 9 16 1 1 1 2 2 29 5 5 14 18 18 20 3 3 5 4 4 6 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 15 18 31 31 19 37 37 38 39 39 10 11 11 12 14 14 8 13 13 9 25 25 13 26 26 12 27 27 16 28 28 2 29 30 29 30 30 14 19 19 20 21 21 5 17 17 6 16 16 22 32 32 23 33 33 24 34 34 24 35 35 23 36 36 106.0395 106.082 122.7151 116.0568 121.2033 122.0575 113.3315 123.3211 110.2132 108.967 105.4588 109.873 127.8247 122.302 121.4827 117.1099 121.3863 109.8884 128.1562 121.9553 116.0139 122.2393 121.7422 122.0435 119.798 118.1565 116.2008 122.4571 121.3416 125.721 114.1924 120.0845 108.1153 107.8899 107.8625 107.8756 107.8619 116.9524 121.0923 114.6466 124.2082 119.3939 119.8184 120.7604 121.5542 125.077 113.3684 121.4369 122.9698 115.5671 119.4289 120.2871 120.2823 119.4434 120.3208 120.2327 120.0905 119.8467 120.0622 120.0802 119.8905 120.0288 120.1953 119.9052 119.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 15 15 10 10 10 18 18 31 31 16 16 31 31 19 19 37 37 7 7 37 37 1 1 11 11 1 1 10 10 12 12 14 14 11 11 14 14 11 11 12 12 2 2 8 8 9 9 26 26 9 9 28 28 5 5 14 14 20 20 21 21 18 18 21 21 18 18 20 20 17 17 32 32 17 17 33 33 20 20 34 34 21 21 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 15 15 15 10 10 15 15 15 16 16 16 16 18 18 18 18 7 7 7 7 19 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 2 29 30 8 13 1 29 30 14 19 14 19 3 17 3 17 38 39 38 39 4 16 4 16 2 13 2 13 9 25 9 25 8 25 8 25 13 26 13 26 16 28 16 28 12 27 12 27 10 27 10 27 5 19 5 19 4 6 4 6 3 5 3 5 22 32 22 32 23 33 23 33 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 -0.2464 179.956 0.4089 -116.0125 116.7998 0.2697 -179.7721 -0.418 116.0127 -116.8094 -111.6035 70.9348 66.6017 -110.86 -0.9001 179.3019 -179.015 1.187 -44.0334 71.2368 123.3909 -121.339 -3.2334 178.5772 -169.3905 12.42 -0.0152 -179.9764 179.7957 -0.1656 -179.7744 -0.5333 0.4508 179.6919 -0.4164 -179.6617 -178.7669 1.9879 0.0945 179.5552 178.3744 -2.1649 -132.8202 46.6545 48.8277 -131.6976 179.8729 0.1098 -0.1735 -179.9365 0.2043 179.9701 -179.265 0.5009 -177.4053 -0.1952 3.1484 -179.6414 103.2017 -78.6397 -74.1699 103.9887 -82.7799 97.0099 95.3358 -84.8745 178.5096 -1.0209 0.4121 -179.1184 -178.4293 0.9304 -0.3398 179.0198 -0.1962 -179.9189 179.3343 -0.3884 0.0514 179.7853 -179.3088 0.4251 -0.0878 -179.8594 179.6342 -0.1374 0.1609 179.9325 -179.5725 0.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 206 234 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= 15225 NPrTT= 79155 LenC2= 12183 LenP2D= 38274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00175 0.00299 0.00448 0.00693 0.01162 0.01408 0.01626 0.01735 0.01791 0.01809 0.01828 0.01932 0.01994 0.02042 0.02052 0.02058 0.02098 0.02102 0.02107 0.02111 0.02113 0.02126 0.02139 0.02166 0.02237 0.02243 0.02309 0.02455 0.02996 0.03961 0.04747 0.05990 0.07030 0.07345 0.09690 0.11530 0.11789 0.14638 0.15514 0.15706 0.15861 0.15896 0.15966 0.15993 0.15997 0.16000 0.16002 0.16021 0.16069 0.16664 0.21990 0.22032 0.22343 0.22434 0.22885 0.23279 0.23606 0.23644 0.24001 0.24483 0.24621 0.24880 0.24977 0.25192 0.25548 0.25771 0.28199 0.30722 0.31996 0.33737 0.33795 0.33886 0.33913 0.34011 0.34725 0.34797 0.34841 0.34873 0.34922 0.34982 0.35187 0.35256 0.35442 0.38000 0.38951 0.40073 0.40851 0.41392 0.41781 0.42134 0.42508 0.42688 0.43075 0.43351 0.44379 0.44925 0.45067 0.45629 0.45787 0.46368 0.46527 0.47589 0.48254 0.48821 0.50399 0.53717 0.72639 0.76187 0.88659 0.94516 RFO step: Lambda=-1.81379596D-08. 1 2 3 0.00121553 0.00000156 0.00000000 0.00000495 0.00000481 0.00000481 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.68363 2.80834 2.67328 2.81522 2.41774 2.42887 2.75554 2.61921 1.93269 2.69304 2.59435 1.96944 1.95217 1.94722 2.66824 2.62679 2.71898 2.69808 2.78021 2.64119 2.06795 2.67883 2.06673 2.06516 2.59779 2.08154 2.08935 2.08136 2.86280 2.84084 2.68087 2.68471 2.66390 2.06847 2.66748 2.07350 2.67418 2.06962 2.67271 2.06975 2.07018 1.83725 1.83806 2.20957 2.02432 2.04918 2.09173 2.06716 2.08880 1.88081 1.92794 1.93724 1.92599 2.22827 2.12843 2.08291 2.01874 2.18128 1.92892 2.23328 2.12035 2.05927 2.11078 2.11303 2.12353 2.07459 2.08447 2.05143 2.11688 2.11479 2.32797 1.97550 1.97854 1.87833 1.90558 1.90352 1.89974 1.90050 1.97382 2.02417 2.04502 2.20886 2.04846 2.15227 2.08220 2.13346 2.11442 2.03517 2.12032 2.14918 2.01330 2.10104 2.06327 2.11887 2.09846 2.11245 2.07148 2.09615 2.09182 2.09522 2.09668 2.09138 2.09507 2.09161 2.09713 2.09440 -0.10336 3.07189 0.16352 -1.89584 2.22267 0.10201 -3.07788 -0.16329 1.89984 -2.22440 -2.06362 1.17952 1.09506 -1.94498 -0.10288 3.05604 3.02141 -0.10286 -0.17348 1.94546 2.68426 -1.47998 -0.12683 2.98575 -2.98104 0.13154 0.00073 -3.10546 3.11092 0.00473 3.12424 -0.03366 0.01985 -3.13805 -0.03268 3.12524 3.13196 0.00670 0.02234 -3.08198 3.13858 0.03426 -2.82790 0.25685 0.33821 -2.86023 -3.11529 0.01282 -0.01576 3.11236 0.00201 -3.12613 3.10612 -0.02201 -3.05559 -0.02652 0.14293 -3.11119 2.09696 -1.01508 -0.93093 2.24022 -0.35353 2.77094 2.76331 -0.39541 3.14039 0.00323 0.02252 -3.11464 -3.13561 -0.03749 -0.01922 3.07889 -0.00888 3.13383 3.12814 -0.01234 0.00232 3.13293 -3.09681 0.03380 -0.00824 -3.13967 3.13223 0.00081 0.01150 -3.14024 -3.11908 0.01235 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00012 0.00005 0.00000 0.00002 0.00002 0.00003 0.00005 0.00016 -0.00024 -0.00003 0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00013 -0.00017 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00229 -0.00166 0.00363 0.00365 0.00359 0.00225 0.00169 -0.00362 -0.00362 -0.00356 -0.00115 -0.00086 -0.00109 -0.00081 0.00056 0.00053 0.00050 0.00047 -0.00051 -0.00075 -0.00194 -0.00218 -0.00029 -0.00030 0.00117 0.00116 0.00002 0.00054 -0.00057 -0.00005 -0.00059 -0.00049 0.00011 0.00022 -0.00007 -0.00017 0.00011 0.00000 -0.00003 -0.00010 -0.00023 -0.00029 0.00024 0.00021 0.00043 0.00039 0.00057 0.00047 -0.00005 -0.00015 0.00009 0.00019 0.00016 0.00026 0.00022 -0.00006 0.00025 -0.00003 -0.00085 -0.00084 -0.00056 -0.00055 0.00040 0.00044 0.00040 0.00043 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00007 -0.00003 -0.00007 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 2.68371 2.80831 2.67335 2.81518 2.41776 2.42878 2.75538 2.61921 1.93270 2.69305 2.59440 1.96948 1.95216 1.94723 2.66827 2.62679 2.71901 2.69810 2.78021 2.64117 2.06795 2.67885 2.06672 2.06516 2.59782 2.08156 2.08944 2.08127 2.86289 2.84086 2.68089 2.68472 2.66390 2.06847 2.66750 2.07350 2.67420 2.06962 2.67270 2.06976 2.07019 1.83701 1.83783 2.20968 2.02431 2.04907 2.09169 2.06697 2.08866 1.88084 1.92780 1.93710 1.92592 2.22829 2.12846 2.08290 2.01875 2.18128 1.92886 2.23333 2.12034 2.05925 2.11079 2.11303 2.12355 2.07454 2.08451 2.05142 2.11691 2.11477 2.32802 1.97547 1.97851 1.87821 1.90563 1.90352 1.89976 1.90053 1.97385 2.02422 2.04517 2.20862 2.04842 2.15231 2.08219 2.13348 2.11438 2.03519 2.12044 2.14901 2.01335 2.10104 2.06324 2.11890 2.09846 2.11247 2.07145 2.09615 2.09182 2.09521 2.09668 2.09138 2.09508 2.09161 2.09713 2.09439 -0.10566 3.07024 0.16715 -1.89219 2.22626 0.10426 -3.07619 -0.16692 1.89622 -2.22796 -2.06477 1.17866 1.09397 -1.94578 -0.10232 3.05657 3.02191 -0.10239 -0.17399 1.94471 2.68232 -1.48217 -0.12711 2.98544 -2.97986 0.13269 0.00076 -3.10491 3.11035 0.00468 3.12365 -0.03415 0.01996 -3.13784 -0.03274 3.12507 3.13207 0.00670 0.02231 -3.08208 3.13836 0.03397 -2.82766 0.25705 0.33864 -2.85983 -3.11472 0.01329 -0.01581 3.11221 0.00210 -3.12594 3.10628 -0.02176 -3.05536 -0.02658 0.14318 -3.11122 2.09610 -1.01592 -0.93149 2.23967 -0.35312 2.77138 2.76371 -0.39497 3.14039 0.00326 0.02252 -3.11461 -3.13564 -0.03756 -0.01925 3.07882 -0.00884 3.13385 3.12814 -0.01235 0.00235 3.13293 -3.09674 0.03384 -0.00828 -3.13970 3.13221 0.00079 0.01151 -3.14024 -3.11905 0.01238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.007167 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.733340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 16 17 17 17 20 20 21 21 22 22 23 23 24 8 15 10 15 18 19 16 18 31 7 19 37 38 39 10 11 11 12 14 13 25 13 26 27 16 28 29 30 19 18 20 21 22 32 23 33 24 34 24 35 36 1.4201 1.4861 1.4146 1.4897 1.2794 1.2853 1.4582 1.386 1.0227 1.4251 1.3729 1.0422 1.033 1.0304 1.412 1.39 1.4388 1.4278 1.4712 1.3977 1.0943 1.4176 1.0937 1.0928 1.3747 1.1015 1.1056 1.1014 1.5149 1.5033 1.4187 1.4207 1.4097 1.0946 1.4116 1.0972 1.4151 1.0952 1.4143 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 16 16 18 7 7 19 6 6 38 1 1 10 11 11 12 2 2 8 8 8 9 9 9 13 10 10 12 9 9 16 1 1 1 2 2 29 5 5 14 18 18 20 3 3 5 4 4 6 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 15 18 31 31 19 37 37 38 39 39 10 11 11 12 14 14 8 13 13 9 25 25 13 26 26 12 27 27 16 28 28 2 29 30 29 30 30 14 19 19 20 21 21 5 17 17 6 16 16 22 32 32 23 33 33 24 34 34 24 35 35 23 36 36 105.2666 105.3133 126.5988 115.9852 117.4092 119.8471 118.4396 119.6796 107.7626 110.463 110.9956 110.3513 127.6703 121.9501 119.3419 115.6654 124.9781 110.5189 127.9577 121.4871 117.9872 120.9386 121.0674 121.6693 118.8651 119.4316 117.5381 121.2885 121.1688 133.3827 113.1877 113.3623 107.6206 109.1819 109.0638 108.8468 108.8909 113.0917 115.9763 117.1707 126.5585 117.3679 123.316 119.3011 122.2385 121.1472 116.6067 121.4852 123.1388 115.3538 120.3805 118.2169 121.4021 120.2329 121.0343 118.6872 120.1004 119.8524 120.0472 120.1308 119.8274 120.0388 119.8406 120.1567 120.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 15 15 10 10 10 18 18 31 31 16 16 31 31 19 19 37 37 7 7 37 37 1 1 11 11 1 1 10 10 12 12 14 14 11 11 14 14 11 11 12 12 2 2 8 8 9 9 26 26 9 9 28 28 5 5 14 14 20 20 21 21 18 18 21 21 18 18 20 20 17 17 32 32 17 17 33 33 20 20 34 34 21 21 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 15 15 15 10 10 15 15 15 16 16 16 16 18 18 18 18 7 7 7 7 19 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 2 29 30 8 13 1 29 30 14 19 14 19 3 17 3 17 38 39 38 39 4 16 4 16 2 13 2 13 9 25 9 25 8 25 8 25 13 26 13 26 16 28 16 28 12 27 12 27 10 27 10 27 5 19 5 19 4 6 4 6 3 5 3 5 22 32 22 32 23 33 23 33 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 -5.9224 176.0064 9.369 -108.6237 127.3499 5.8447 -176.3493 -9.3561 108.8528 -127.4487 -118.237 67.5817 62.7423 -111.439 -5.8945 175.0984 173.1139 -5.8933 -9.9399 111.4667 153.7966 -84.7968 -7.2665 171.0706 -170.8007 7.5364 0.042 -177.9295 178.2427 0.2713 179.0058 -1.9284 1.1372 -179.7971 -1.8722 179.0633 179.4481 0.3836 1.2801 -176.5844 179.8276 1.9632 -162.0266 14.7163 19.3781 -163.879 -178.4931 0.7348 -0.9029 178.3251 0.1149 -179.114 177.9675 -1.2614 -175.0722 -1.5193 8.1892 -178.2579 120.1468 -58.1597 -53.3382 128.3553 -20.2556 158.7632 158.3261 -22.6551 179.931 0.1849 1.2901 -178.456 -179.657 -2.1481 -1.1014 176.4075 -0.5086 179.5554 179.2292 -0.7068 0.1328 179.5036 -177.4341 1.9368 -0.4723 -179.8896 179.4635 0.0462 0.6591 -179.9226 -178.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 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0.75568 0.34745 0.82054 0.91519 0.84890 -0.07825 -0.09899 0.20442 1.17429 0.81386 0.75532 0.40883 0.90126 0.90642 0.82381 -0.09525 -0.12328 0.13597 1.17447 0.81389 0.79172 0.26608 0.91242 0.79092 0.81292 0.09786 0.13165 0.10091 1.17445 0.81386 0.78808 0.26452 0.76606 0.90495 0.85059 0.16061 0.14064 0.04328 1.17437 0.81400 0.75366 0.54355 0.91218 0.91653 0.79697 0.05018 0.21296 0.21732 1.17436 0.81402 0.75293 0.54063 0.92910 0.89702 0.80154 0.13906 0.12544 0.22482 1.17439 0.81413 0.75734 0.50290 0.92237 0.90300 0.79434 0.07247 0.06154 0.21421 1.17439 0.81413 0.75714 0.50119 0.91165 0.91506 0.79329 -0.01477 0.16427 0.19955 1.17440 0.81415 0.75716 0.51803 0.93532 0.89366 0.78854 0.14289 0.02809 0.17961 0.51406 0.21644 0.50681 0.19370 0.51338 0.22594 0.51219 0.24264 0.51686 0.24317 0.51695 0.24369 0.48993 0.18193 0.51649 0.23121 0.51746 0.23186 0.51800 0.24474 0.51824 0.24536 0.51797 0.24519 0.46809 0.14733 0.49942 0.20457 0.50106 0.20214 -0.8775 3.0732 -0.7914 3.2925 -106.0078 -132.5702 -146.5900 -5.9505 12.1884 6.0585 22.3815 -4.1809 -18.2006 -5.9505 12.1884 6.0585 -31.9973 -10.5849 -60.8363 -15.6338 39.4386 0.9560 16.4602 4.0052 -28.9642 -22.8530 -10983.4862 -1698.7974 -858.8253 36.2426 602.9098 -129.3129 -64.6203 53.7839 -208.8949 -2294.4972 -2371.3044 -453.8875 56.2403 -2.1467 -57.6738 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 0 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,14,11,15,9,17,16,10,8,18,19,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39OOO1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;;s2s8;s8s9;s9;s10s12;s9;s1s2;s5s14;;s3s5s17;s4s6s16;s17;s17;s20;s21;s22s23;s11;s12;s13;s14;s15;s15;s5;s20;s21;s22;s23;s24;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401717 0.000000 8.479736 9.199465 0.000000 7.108506 6.714006 4.547898 0.000000 7.319252 8.059863 2.334500 3.543687 0.000000 7.945045 7.943319 2.709501 2.319475 3.031412 0.000000 8.991103 8.678160 3.813849 2.760912 4.326758 1.425096 0.000000 1.420116 2.322744 7.338290 5.688868 6.126411 6.602584 7.626451 0.000000 3.786410 4.213746 5.210504 3.488558 3.846891 4.362676 5.477275 2.424774 0.000000 2.324885 1.414640 7.835384 5.404307 6.654479 6.605785 7.414625 1.411974 2.813469 0.000000 2.522228 3.641141 6.093288 4.926705 4.805844 5.636780 6.801866 1.390037 1.438823 2.450125 0.000000 4.196454 3.764583 5.914358 3.010881 4.661098 4.387966 5.195909 2.791109 1.427763 2.407285 2.474270 0.000000 3.648684 2.527232 7.236978 4.209610 6.059676 5.633825 6.295946 2.451247 2.484603 1.397658 2.877591 1.417576 0.000000 4.983940 5.676505 3.959427 3.190311 2.402497 3.604798 4.902547 3.736880 1.471221 4.282564 2.463404 2.571254 3.861380 0.000000 1.486109 1.489750 9.538123 7.666402 8.433033 8.669686 9.556535 2.310121 4.678806 2.309483 3.673358 4.659380 3.681886 6.040643 0.000000 6.295693 6.767288 2.941506 2.464935 1.458169 2.441508 3.768665 4.999675 2.613926 5.353932 3.791867 3.258825 4.663480 1.374690 7.271580 0.000000 9.319414 10.344211 2.426213 5.744000 2.459139 4.580584 5.652925 8.269953 6.160410 8.961297 6.895987 7.083013 8.465681 4.696618 10.554613 3.858719 0.000000 8.268771 9.105093 1.279415 4.450485 1.386026 3.183617 4.387442 7.132834 4.938170 7.712316 5.803466 5.765849 7.146515 3.521270 9.411815 2.541116 1.503309 0.000000 7.022510 7.007164 3.291164 1.285304 2.537467 1.372872 2.421385 5.638046 3.291032 5.631356 4.663944 3.296795 4.635112 2.581802 7.763258 1.514929 4.668604 3.281646 0.000000 10.570217 11.565156 2.852124 6.672553 3.706877 5.174695 6.028893 9.520910 7.402054 10.181882 8.162264 8.258114 9.642611 5.961431 11.787616 5.014119 1.418656 2.496661 5.575983 0.000000 9.294836 10.492094 3.701333 6.364990 2.943667 5.627186 6.763261 8.341075 6.375948 9.141268 6.955276 7.410833 8.758721 4.930788 10.604818 4.369512 1.420687 2.573795 5.418566 2.450240 0.000000 11.660468 12.775939 4.252876 7.947948 4.889130 6.553780 7.357733 10.670308 8.607322 11.400072 9.291258 9.519672 10.906146 7.146962 12.934241 6.275108 2.454095 3.804710 6.901942 1.409678 2.827097 0.000000 10.519299 11.815160 4.863626 7.694350 4.341145 6.918359 7.972480 9.633783 7.744515 10.482964 8.252539 8.797038 10.135282 6.314794 11.867653 5.775127 2.455681 3.856719 6.777691 2.825876 1.411567 2.448406 0.000000 11.641963 12.893935 5.087766 8.399191 5.146439 7.316841 8.232818 10.725135 8.760479 11.539715 9.335292 9.761496 11.130858 7.300781 12.975263 6.597303 2.836873 4.338819 7.422894 2.447580 2.448916 1.415115 1.414336 0.000000 2.826802 4.488087 5.988597 5.588748 4.732976 6.025117 7.302554 2.166520 2.211962 3.443036 1.094311 3.473857 3.971821 2.669213 4.209271 4.004526 6.551510 5.620031 5.131894 7.821629 6.489590 8.861273 7.711983 8.817578 0.000000 5.288337 4.682553 5.644575 2.040550 4.432767 3.748112 4.378622 3.884137 2.177667 3.401287 3.459559 1.093666 2.174687 2.810306 5.694650 3.027993 6.863607 5.522808 2.630682 7.969759 7.290154 9.250083 8.673961 9.564571 4.373840 0.000000 4.499531 2.841167 7.918889 4.432839 6.805582 6.020834 6.455960 3.445945 3.477261 2.175831 3.970192 2.192576 1.092834 4.759047 4.226744 5.382016 9.235639 7.884202 5.082803 10.369181 9.585650 11.655663 10.966862 11.929404 5.064345 2.520739 0.000000 4.986564 6.107502 4.111738 4.209851 2.473887 4.412574 5.780791 3.943943 2.157305 4.785336 2.560922 3.476588 4.631625 1.101502 6.227158 2.074606 4.406217 3.488440 3.511132 5.737214 4.401625 6.801255 5.721292 6.798442 2.303290 3.853053 5.609910 0.000000 2.123836 2.122722 9.811559 8.191009 8.943532 8.982712 9.835583 2.970563 5.258092 2.968138 4.256189 5.241324 4.263523 6.587253 1.105634 7.769860 10.992486 9.812369 8.210347 12.159597 11.133553 13.332262 12.404656 13.449464 4.726159 6.258661 4.746439 6.785587 0.000000 2.119164 2.120129 10.431048 8.433463 9.175350 9.581983 10.475309 3.101371 5.453306 3.099169 4.415322 5.430775 4.420932 6.791818 1.101409 8.060101 11.294417 10.214910 8.598489 12.571434 11.235642 13.672087 12.456395 13.623652 4.867668 6.444207 4.878001 6.906851 1.841398 0.000000 7.521607 8.329198 3.224055 3.976955 1.022737 3.891389 5.097006 6.372847 4.169297 6.942003 5.048141 5.011947 6.386166 2.761110 8.674739 2.116379 2.569947 2.066922 3.212054 3.920911 2.562790 4.895564 3.896465 4.887957 4.913656 4.803763 7.139227 2.621550 9.282817 9.320599 0.000000 10.760250 11.623103 2.502949 6.547175 3.983500 4.763849 5.469975 9.670827 7.526490 10.244882 8.357421 8.275516 9.642003 6.149137 11.907211 5.098159 2.163123 2.653266 5.421057 1.094586 3.432040 2.189351 3.920120 3.448715 8.102351 7.929585 10.311608 6.078087 12.208759 12.754756 4.423796 0.000000 8.451713 9.693791 4.054705 6.043069 2.689461 5.654521 6.878074 7.534653 5.671642 8.371106 6.165381 6.759580 8.060434 4.288245 9.774097 3.969978 2.197644 2.830076 5.191635 3.452854 1.097249 3.923373 2.164128 3.433442 5.678329 6.729702 8.920237 3.647060 10.362792 10.345249 2.072472 4.346681 0.000000 12.626672 13.714176 4.906095 8.731799 5.839412 7.184258 7.853734 11.630962 9.556050 12.337290 10.261712 10.427801 11.814517 8.107534 13.885123 7.178006 3.444739 4.669711 7.681718 2.173391 3.922289 1.095197 3.441514 2.180377 9.843609 10.119867 12.536757 7.807265 14.242232 14.652537 5.916382 2.525230 5.018455 0.000000 10.696368 12.086562 5.826288 8.322008 5.012739 7.769315 8.858074 9.892366 8.139495 10.795541 8.538199 9.232688 10.525264 6.769861 12.072735 6.390242 3.446715 4.744770 7.484849 3.921043 2.174879 3.441576 1.095267 2.179644 7.938147 9.170871 11.380584 6.075779 12.663172 12.578597 4.407519 5.015187 2.483291 4.347621 0.000000 12.595551 13.908284 6.157919 9.452165 6.219509 8.391162 9.269005 11.719514 9.799613 12.565154 10.331804 10.817155 12.180558 8.346951 13.952200 7.673695 3.932365 5.434182 8.500627 3.440483 3.440845 2.181799 2.179416 1.095494 9.772962 10.626090 12.985592 7.802362 14.435883 14.571422 5.904960 4.357919 4.333597 2.513835 2.510388 0.000000 8.193944 8.457296 1.751571 3.245797 2.773468 1.042183 2.128768 6.920811 4.713910 7.108894 5.848564 5.008967 6.281992 3.756903 9.036810 2.583751 3.874305 2.501829 2.094714 4.347169 5.050567 5.748888 6.298783 6.593929 6.060846 4.526634 6.782950 4.356220 9.302290 9.968324 3.729776 3.867382 5.213590 6.344835 7.213285 7.666926 0.000000 9.010110 8.509211 4.541265 2.279705 4.583670 1.999082 1.033042 7.610164 5.462090 7.267674 6.857319 4.987429 6.041220 5.001871 9.498746 3.921207 6.122109 4.891278 2.439553 6.607441 7.100723 7.894833 8.314454 8.665746 7.453790 4.033620 6.084144 5.949861 9.858232 10.359836 5.210197 6.156518 7.120746 8.440385 9.131718 9.691086 2.903057 0.000000 9.003987 8.576672 4.314757 3.339273 5.059779 2.029637 1.030426 7.682029 5.729064 7.393218 6.978401 5.352814 6.301703 5.340937 9.468122 4.359654 6.390111 5.067574 3.047180 6.716507 7.548012 8.069787 8.775546 9.006583 7.526928 4.607639 6.394655 6.251270 9.641907 10.433229 5.903097 6.068947 7.657488 8.518553 9.680661 10.048853 2.610997 1.700513 0.000000 0.4461597 0.0948480 0.0819001 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= 254 254 254 255 255 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 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= 15225 NPrTT= 79155 LenC2= 12032 LenP2D= 37542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.79D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1120.07507192164 -1119.91329676369 0.161775157954 -1120.35167556636 -0.438378802677 -1120.40736265556 -0.055687089196 -1120.47307936087 -0.065716705317 -1120.47864288581 -0.005563524936 -1120.47971516989 -0.001072284077 -1120.47976787020 -0.000052700316 -1120.47980838253 -0.000040512323 -1120.47992990869 -0.000121526162 -1120.47993495096 -0.000005042267 -1120.47993200448 0.000002946480 -1120.47993596171 -0.000003957230 -1120.47993610590 -0.000000144193 -1120.47993610956 -0.000000003666 -1120.47993610965 -0.000000000082 -1120.47993610973 -0.000000000084 -1120.47993610974 -0.000000000015 -1120.47993611 18 1.116368679951e+03 -6.396175658407e+03 2.269640530019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -3.45237630e-01 1.20908666e+00 -3.11357075e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001611937 0.007955019 0.014333966 0.013712799 -0.005488549 -0.007713969 0.018665199 -0.041203979 0.055647558 0.019699598 -0.020099500 -0.063925473 -0.000435352 0.004009954 0.000761804 -0.009221116 0.004091444 0.016440608 0.007474000 -0.008244642 -0.008456431 0.005034671 -0.008987154 -0.014581546 -0.009917710 0.005071193 0.007322521 -0.009949176 0.008235869 0.013244786 -0.004013798 0.002370853 -0.002734631 0.000425386 -0.010561409 -0.017650150 -0.003106214 -0.003563207 -0.006292063 0.012085528 0.013093591 0.001441856 0.006230958 0.000945957 0.003156881 -0.017735829 -0.011634496 0.002189584 0.008254875 -0.003949984 0.001635170 -0.008028533 0.039849174 -0.056734672 -0.014346467 0.009561653 0.058915769 0.000096828 -0.007581895 -0.003039642 0.004382504 0.005674611 0.002672802 -0.007055976 -0.006817726 -0.004734540 -0.003327925 0.009638761 0.003821101 -0.010975234 0.004040229 -0.001136391 -0.001868219 0.002303952 0.003503134 0.000999365 0.002416165 0.003081112 0.002180797 -0.001425259 -0.002690748 -0.005591224 -0.000687618 0.002280828 0.007097862 0.001734096 0.002785046 0.006930549 0.000285633 0.003655187 -0.006778836 0.001340187 0.001120599 0.001291742 -0.002774129 -0.000921756 0.002925769 0.002018405 0.001670496 -0.002703823 -0.002167493 -0.001766443 -0.001201183 0.003619481 0.001405585 -0.003578706 0.001198102 -0.000384021 0.003365518 0.006487495 -0.011290078 -0.006499419 0.000052954 -0.001318084 0.003868854 -0.000807738 0.004284245 0.063925473 0.014066010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.50642617693 -1120.50645155918 -0.000025382245 -1120.50645049123 0.000001067943 -1120.50645180482 -0.000001313591 -1120.50645186778 -0.000000062954 -1120.50645189048 -0.000000022706 -1120.50645189350 -0.000000003019 -1120.50645189353 -0.000000000030 -1120.50645189365 -0.000000000118 -1120.50645189367 -0.000000000019 -1120.50645189 10 1.115248344912e+03 -6.324439511046e+03 2.234425657209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817089 -18.814565 -18.754970 -18.731694 -14.053350 -14.040008 -14.016416 -10.023610 -10.022103 -9.998952 -9.975375 -9.973686 -9.961978 -9.939158 -9.934043 -9.928391 -9.928087 -9.927937 -9.927679 -9.924842 -9.923475 -9.919673 -9.916459 -9.903581 -1.033306 -0.968013 -0.949964 -0.949468 -0.882432 -0.869089 -0.798269 -0.793580 -0.746267 -0.727424 -0.708519 -0.695876 -0.691703 -0.681014 -0.629188 -0.599728 -0.586203 -0.568922 -0.565361 -0.559892 -0.543218 -0.528498 -0.507906 -0.493408 -0.475744 -0.468861 -0.466156 -0.456931 -0.452485 -0.444088 -0.438516 -0.422356 -0.407891 -0.405646 -0.401966 -0.394324 -0.393278 -0.379775 -0.373873 -0.369171 -0.362413 -0.348536 -0.342398 -0.336482 -0.333575 -0.328949 -0.326714 -0.319938 -0.315604 -0.309006 -0.302267 -0.265325 -0.252165 -0.249403 -0.246248 -0.242725 -0.231094 -0.222593 -0.203233 -0.185433 -0.175517 -0.092920 -0.078333 -0.057687 -0.040691 -0.022015 -0.007135 0.005985 0.022792 0.045957 0.051018 0.062645 0.068963 0.086399 0.090393 0.098340 0.104336 0.108974 0.111526 0.115880 0.125290 0.133920 0.138702 0.143258 0.150382 0.155050 0.159878 0.165470 0.171659 0.174448 0.187883 0.194370 0.194439 0.200667 0.209333 0.222497 0.227888 0.229468 0.234574 0.238345 0.242649 0.250341 0.250768 0.259776 0.260078 0.266586 0.275836 0.277390 0.292157 0.299055 0.305254 0.307702 0.313029 0.320304 0.328155 0.330588 0.335914 0.339451 0.346887 0.351635 0.356949 0.362409 0.366861 0.372475 0.375056 0.379144 0.382444 0.388571 0.389478 0.395848 0.397123 0.402963 0.408719 0.410388 0.417896 0.421601 0.425010 0.429842 0.437178 0.447262 0.454964 0.458574 0.470417 0.474153 0.479518 0.482068 0.498228 0.506922 0.520624 0.522845 0.529550 0.544763 0.564774 0.567458 0.575717 0.589006 0.606013 0.607224 0.608759 0.619622 0.623359 0.634767 0.648991 0.650883 0.673099 0.688327 0.699207 0.701582 0.719448 0.737493 0.749447 0.758071 0.770651 0.801033 0.806160 0.818529 0.822130 0.834487 0.839532 0.858961 0.875973 0.897692 0.907248 0.915865 0.923888 0.925712 0.937547 0.951563 0.956558 0.959970 0.972006 0.978266 0.979906 1.001629 1.017931 1.023636 1.047943 1.066451 1.068698 1.081100 1.090076 1.098724 1.117511 1.145755 1.148189 1.165528 1.175995 1.202652 1.248177 1.259573 1.284965 1.309423 1.337225 1.360227 1.394740 1.442685 1.467694 1.495537 1.692713 1.730948 1.749426 1.778613 22.248018 22.302356 22.442221 22.458770 22.478272 22.535144 22.552593 22.560220 22.568890 22.575290 22.631652 22.645517 22.659500 22.712706 22.739983 22.757110 22.777470 31.414313 31.469881 31.498403 41.524971 41.537780 41.548954 41.578250 29.116342 29.116444 29.117334 29.117898 22.045204 22.045511 22.049983 15.957152 15.959648 15.955958 15.953776 15.953494 15.956617 15.953837 15.954902 15.955882 15.956066 15.954703 15.955070 15.955692 15.954542 15.953939 15.954735 15.954200 2.307913 2.390807 2.816354 2.313233 2.316944 2.142901 1.511973 1.564321 1.833060 1.805201 1.685424 1.619099 1.696683 1.757955 1.778338 1.776419 1.688891 1.555905 1.527320 1.680478 1.700469 1.564645 1.249860 1.570312 1.449398 1.453336 1.347352 1.525975 1.441051 1.558493 1.460013 1.426209 1.346870 1.425609 1.438277 1.457318 1.469938 1.424752 2.090174 1.649894 1.240677 1.477914 2.091328 1.216080 1.581729 1.616226 2.284500 1.410281 2.219675 1.603701 1.326347 1.699216 1.840393 1.307605 1.341890 1.678932 2.329413 1.628162 2.219326 1.908363 1.934319 1.689078 1.652080 1.399357 1.545746 2.050489 1.907112 1.730022 2.147566 2.300459 1.561220 1.889536 1.786503 1.647944 1.414359 1.298039 1.727689 1.715935 1.988835 1.221403 1.308208 1.653523 1.665473 1.565553 1.611879 1.396385 1.874489 1.555444 1.630888 1.668951 2.450590 1.635498 1.137293 1.390654 1.486618 2.039951 1.203825 1.115213 1.328221 1.572371 1.727149 1.627764 1.669536 1.301302 1.618545 1.331967 1.776291 1.627255 1.801789 1.535264 1.427751 1.541660 1.384350 1.351407 1.594562 1.803578 1.683103 1.594238 1.614320 1.935296 1.680951 1.982674 1.697249 1.851903 2.291153 2.025300 1.818621 1.817220 1.745790 1.870886 2.045637 2.198688 1.813740 2.303033 2.140576 1.803447 1.917314 2.251511 1.964649 2.226573 1.963855 2.292611 1.839164 1.973169 1.968794 2.007771 2.114568 2.620917 2.102755 1.885599 1.993183 2.270262 2.212961 2.943881 2.200017 2.386707 2.267147 2.636001 2.799272 2.508507 2.803827 2.089131 2.249550 2.134857 2.287130 2.191622 2.548871 2.223158 2.506921 2.231251 2.618493 2.264624 2.239362 2.705821 2.560690 2.553875 2.530559 2.825267 2.752494 2.830675 2.676922 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95376 0.91010 0.95099 1.20517 1.24919 0.16940 0.40756 0.43128 1.13242 0.85924 0.95491 0.90929 1.06502 1.18235 1.15645 0.30245 0.35939 0.33738 1.13247 0.85926 0.96359 0.88015 1.27802 1.03120 1.08233 0.45668 0.25842 0.37282 1.13251 0.85921 0.96685 0.88166 1.06096 1.28736 1.02776 0.35406 0.46831 0.29122 1.15915 0.83112 0.82020 0.75191 0.97174 1.05568 1.08394 0.16726 0.31916 0.34308 1.15926 0.83103 0.83724 0.72134 1.10240 0.90215 1.06609 0.34279 0.10653 0.29042 1.15945 0.83099 0.85392 0.78815 1.21290 0.85778 0.95158 0.52565 0.15597 0.16992 1.17437 0.81390 0.76903 0.33507 0.92739 0.81291 0.82695 -0.05694 0.10234 0.11323 1.17435 0.81398 0.75336 0.42736 0.89567 0.85829 0.84854 -0.13666 -0.07326 -0.06649 1.17440 0.81391 0.77336 0.33087 0.74444 0.91089 0.90252 0.00110 0.07585 0.10127 1.17431 0.81404 0.74468 0.56943 0.90463 0.87058 0.86003 0.15046 0.21799 0.21769 1.17438 0.81397 0.75263 0.59124 0.91024 0.84716 0.85191 0.05195 0.19326 0.18848 1.17433 0.81412 0.74690 0.54574 0.92697 0.85553 0.85197 0.08143 0.17778 0.18159 1.17442 0.81390 0.75437 0.58872 0.91738 0.89598 0.78598 0.02703 0.17558 0.23938 1.17462 0.81398 0.77763 0.61941 0.77926 0.86097 0.85116 0.05959 0.13924 0.12704 1.17435 0.81403 0.74900 0.40496 0.80143 0.89886 0.86119 -0.07539 -0.05426 0.16905 1.17435 0.81391 0.75382 0.46411 0.89601 0.90732 0.80365 -0.08311 -0.20351 0.20270 1.17454 0.81399 0.79213 0.23962 0.88387 0.83238 0.76768 0.09428 0.08056 0.12176 1.17447 0.81393 0.78062 0.28938 0.79039 0.88156 0.83019 0.12234 0.11084 0.09256 1.17441 0.81401 0.75617 0.56477 0.90825 0.94788 0.74749 0.02592 0.19458 0.20739 1.17439 0.81404 0.75128 0.55731 0.93059 0.90952 0.77034 0.15127 0.04827 0.24515 1.17442 0.81414 0.75660 0.52766 0.93245 0.90880 0.76370 0.10041 0.01050 0.23215 1.17441 0.81414 0.75604 0.52273 0.90584 0.93256 0.76633 -0.02400 0.15914 0.22791 1.17444 0.81416 0.75942 0.52642 0.93308 0.90836 0.75334 0.12019 0.01794 0.21548 0.51139 0.23755 0.50291 0.17657 0.51071 0.23566 0.51399 0.26336 0.51416 0.25018 0.51454 0.24402 0.49226 0.18322 0.50969 0.21461 0.51689 0.26794 0.51492 0.24884 0.51523 0.25154 0.51499 0.24893 0.45987 0.14861 0.48930 0.19725 0.49894 0.20592 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.269098 -0.258900 -0.314931 -0.329887 -0.503234 -0.359253 -0.506313 0.181758 0.504861 0.171376 -0.523856 -0.375221 -0.356351 -0.372730 -0.202918 0.256780 0.270748 0.199187 0.113719 -0.340872 -0.352158 -0.220823 -0.235105 -0.222818 0.251059 0.320526 0.253636 0.222653 0.235661 0.241444 0.324523 0.275705 0.215166 0.236241 0.233233 0.236081 0.391518 0.313453 0.295139 0.00000 -5.27655938e-01 1.25354875e+00 4.67917322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3412 3.1862 1.1893 3.6558 -106.9538 -127.9792 -147.6340 -8.7752 7.2592 -1.2893 20.5685 -0.4569 -20.1117 -8.7752 7.2592 -1.2893 -71.5772 -35.0769 -43.4719 1.0618 83.1699 55.8950 18.8840 -2.7410 -20.6369 18.6086 -11033.8809 -2085.5228 -863.9469 -109.5724 246.2299 -526.1287 -383.8164 91.6516 -385.1793 -2400.0806 -2343.8651 -544.6947 -64.7823 -14.1681 -100.6424 0 -1120.5064519 3.713E-9 1.483E-5 15.2921928,-0.3396668,-14.952526,-6.5241469,5.3970348,-0.9585632 C01 [X(C17H15N3O4)] -0.5276559 1.2535488 0.4679173 @ 0.000009334 0.000005989 -0.000003551 -0.000000315 0.000003430 -0.000008325 -0.000001096 -0.000022362 0.000011671 -0.000027149 0.000012993 0.000029899 0.000051798 -0.000005812 0.000010120 0.000027824 -0.000001796 0.000024628 -0.000031627 -0.000004410 -0.000004400 -0.000006903 -0.000013466 -0.000009218 -0.000016071 0.000001461 0.000004600 0.000001352 -0.000000338 -0.000000668 0.000001820 0.000010718 0.000010051 0.000015670 -0.000003428 -0.000015474 0.000005693 -0.000000264 0.000005051 0.000038784 -0.000010526 -0.000016725 -0.000007599 -0.000001058 0.000001308 -0.000085462 0.000007260 -0.000000710 -0.000002502 -0.000008546 -0.000000457 -0.000008960 0.000033915 -0.000018829 0.000047445 -0.000016879 -0.000037288 -0.000005536 -0.000002210 0.000006021 0.000011557 0.000005132 -0.000004586 0.000005757 -0.000007972 0.000004548 -0.000015072 0.000001685 0.000001418 0.000005162 0.000010593 -0.000002058 0.000001558 0.000000676 -0.000003675 -0.000008457 -0.000002442 0.000006362 -0.000001944 0.000000139 -0.000004172 -0.000004412 0.000002605 0.000001436 0.000003966 0.000001466 -0.000002469 0.000002660 -0.000001326 -0.000003180 -0.000007948 0.000001518 0.000001049 0.000001398 0.000001695 0.000003312 0.000000602 -0.000003781 0.000003518 -0.000000999 0.000002680 0.000002708 0.000000656 0.000001385 0.000000448 -0.000000340 0.000000508 0.000001850 -0.000016706 -0.000000437 0.000001915 0.000004208 -0.000001085 -0.000000384 0.000011855 0.000002290 0.000004256 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,14,11,15,9,17,16,10,8,18,19,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39OOO1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;;s2s8;s8s9;s9;s10s12;s9;s1s2;s5s14;;s3s5s17;s4s6s16;s17;s17;s20;s21;s22s23;s11;s12;s13;s14;s15;s15;s5;s20;s21;s22;s23;s24;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000281738 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1995999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,12,13,14,11,15,9,17,16,10,8,18,19,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39OOO1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;;s2s8;s8s9;s9;s10s12;s9;s1s2;s5s14;;s3s5s17;s4s6s16;s17;s17;s20;s21;s22s23;s11;s12;s13;s14;s15;s15;s5;s20;s21;s22;s23;s24;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16833.inp" -scrdir="/scratch/" chk=000281738-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 000281738 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000039 0.043647 0.013341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.362516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.2590536763 270 636 270 85 85 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 0 310.1995999999998 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6.122110 4.891278 2.439552 6.607441 7.100724 7.894833 8.314454 8.665746 7.453789 4.033620 6.084144 5.949860 9.858231 10.359835 5.210197 6.156518 7.120745 8.440384 9.131717 9.691086 2.903057 0.000000 9.003987 8.576672 4.314757 3.339273 5.059779 2.029636 1.030425 7.682029 5.729063 7.393217 6.978401 5.352814 6.301703 5.340936 9.468122 4.359654 6.390110 5.067573 3.047179 6.716507 7.548012 8.069786 8.775545 9.006582 7.526927 4.607639 6.394656 6.251270 9.641907 10.433229 5.903096 6.068946 7.657487 8.518552 9.680660 10.048853 2.610997 1.700513 0.000000 C17H15N3O4 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 0 310.1995999999998 AuxInfo=1/0/N:24,22,23,20,21,12,13,14,11,15,9,17,16,10,8,18,19,7,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39OOO1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;;s2s8;s8s9;s9;s10s12;s9;s1s2;s5s14;;s3s5s17;s4s6s16;s17;s17;s20;s21;s22s23;s11;s12;s13;s14;s15;s15;s5;s20;s21;s22;s23;s24;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4461597 0.0948480 0.0819001 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= 15225 NPrTT= 79155 LenC2= 12032 LenP2D= 37542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.79D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1120.11638084885 -1120.19460078170 -0.078219932844 -1120.29730175037 -0.102700968674 -1119.25978232787 1.037519422503 -1120.40981053788 -1.150028210013 -1120.43530657891 -0.025496041029 -1120.46339099477 -0.028084415865 -1120.50472984820 -0.041338853428 -1120.50618104083 -0.001451192631 -1120.50627739069 -0.000096349856 -1120.50629933084 -0.000021940147 -1120.50647851194 -0.000179181101 -1120.50647679702 0.000001714918 -1120.50647916001 -0.000002362993 -1120.50647923432 -0.000000074311 -1120.50647933638 -0.000000102054 -1120.50647934660 -0.000000010220 -1120.50647934725 -0.000000000658 -1120.50647934733 -0.000000000077 -1120.50647934731 0.000000000022 -1120.50647935 20 1.115248222129e+03 -6.324439076901e+03 2.234425321749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212290. 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= 36585 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= 1.57D-14 1.00D-09 XBig12= 1.12D+03 1.61D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.19D+02 3.47D+00. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.40D+00 1.17D-01. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.32D-03 3.03D-03. 101 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.41D-07 5.02D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.35D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.24D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.039 11.822 226.502 7.868 13.166 131.617 699.203 36.990 445.717 44.322 39.544 277.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3718.300S 2018-04-25T15:59:38.000+02:00 -18.81709 -18.81456 -18.75496 -18.73169 -14.05335 -14.04001 -14.01642 -10.02361 -10.02210 -9.99896 -9.97538 -9.97369 -9.96198 -9.93917 -9.93405 -9.92839 -9.92809 -9.92794 -9.92768 -9.92484 -9.92348 -9.91968 -9.91646 -9.90358 -1.03331 -0.96801 -0.94997 -0.94947 -0.88243 -0.86909 -0.79827 -0.79358 -0.74627 -0.72743 -0.70852 -0.69588 -0.69171 -0.68102 -0.62919 -0.59973 -0.58620 -0.56893 -0.56536 -0.55989 -0.54322 -0.52850 -0.50791 -0.49341 -0.47575 -0.46886 -0.46616 -0.45693 -0.45249 -0.44409 -0.43852 -0.42236 -0.40789 -0.40565 -0.40197 -0.39433 -0.39328 -0.37977 -0.37387 -0.36917 -0.36242 -0.34854 -0.34240 -0.33648 -0.33358 -0.32895 -0.32672 -0.31994 -0.31561 -0.30901 -0.30227 -0.26533 -0.25217 -0.24940 -0.24626 -0.24273 -0.23109 -0.22260 -0.20324 -0.18543 -0.17552 -0.09293 -0.07834 -0.05769 -0.04069 -0.02201 -0.00714 0.00598 0.02279 0.04595 0.05102 0.06264 0.06896 0.08639 0.09039 0.09834 0.10433 0.10897 0.11152 0.11587 0.12528 0.13391 0.13870 0.14326 0.15038 0.15505 0.15988 0.16546 0.17166 0.17445 0.18788 0.19436 0.19443 0.20064 0.20930 0.22249 0.22787 0.22942 0.23455 0.23832 0.24263 0.25033 0.25077 0.25976 0.26006 0.26657 0.27582 0.27739 0.29214 0.29905 0.30523 0.30766 0.31302 0.32027 0.32814 0.33058 0.33589 0.33947 0.34685 0.35163 0.35691 0.36239 0.36684 0.37247 0.37504 0.37912 0.38246 0.38856 0.38948 0.39582 0.39710 0.40297 0.40870 0.41040 0.41790 0.42159 0.42501 0.42983 0.43718 0.44725 0.45498 0.45856 0.47040 0.47415 0.47953 0.48207 0.49823 0.50692 0.52065 0.52285 0.52956 0.54479 0.56478 0.56746 0.57571 0.58901 0.60599 0.60720 0.60874 0.61961 0.62336 0.63477 0.64901 0.65084 0.67309 0.68835 0.69921 0.70158 0.71943 0.73749 0.74944 0.75800 0.77068 0.80102 0.80615 0.81851 0.82213 0.83449 0.83952 0.85893 0.87596 0.89768 0.90724 0.91585 0.92388 0.92571 0.93753 0.95152 0.95654 0.95994 0.97200 0.97824 0.97987 1.00161 1.01793 1.02362 1.04789 1.06642 1.06872 1.08109 1.09007 1.09873 1.11748 1.14577 1.14814 1.16550 1.17598 1.20265 1.24814 1.25956 1.28495 1.30942 1.33722 1.36023 1.39472 1.44269 1.46768 1.49553 1.69270 1.73095 1.74941 1.77860 22.24801 22.30235 22.44222 22.45877 22.47827 22.53514 22.55259 22.56022 22.56889 22.57529 22.63165 22.64551 22.65950 22.71270 22.73998 22.75711 22.77747 31.41431 31.46988 31.49840 41.52497 41.53778 41.54896 41.57825 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.269095 -0.258901 -0.314939 -0.329815 -0.503266 -0.359261 -0.506302 0.181802 0.504719 0.171344 -0.523879 -0.375073 -0.356311 -0.372704 -0.202944 0.256771 0.270615 0.199274 0.113670 -0.340903 -0.352193 -0.220821 -0.235066 -0.222828 0.251070 0.320488 0.253612 0.222650 0.235657 0.241458 0.324535 0.275725 0.215216 0.236254 0.233230 0.236094 0.391512 0.313465 0.295142 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 23 24 O O O O N N N C C C C C C C C C C C C C C C C C -0.269095 -0.258901 -0.314939 -0.329815 -0.178731 0.032251 0.102305 0.181802 0.504719 0.171344 -0.272809 -0.054585 -0.102699 -0.150053 0.274170 0.256771 0.270615 0.199274 0.113670 -0.065178 -0.136977 0.015433 -0.001836 0.013265 0.00000 4.37982039e-01 -1.36891888e+00 -5.79301240e-02 4.03039431e+02 1.18223973e+01 2.26502038e+02 7.86837445e+00 1.31663797e+01 1.31616980e+02 -0.4710 -0.0008 -0.0006 0.0007 3.1387 6.9123 17.3820 26.7191 37.4448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3694 26.6840 37.4377 39.1466 58.1221 64.7399 82.3691 97.4094 130.6157 133.7365 170.5222 189.3429 199.5752 204.1306 219.7821 228.8299 262.5579 280.0576 317.8160 332.9376 371.5881 399.2596 402.0922 418.4068 427.0204 435.9821 491.4515 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