Gaussian 09 GINC-KIMIK2026 CBGUSER 000149789 EM64L-G09RevD.01 28-Jul-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 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6121.inp" -scrdir="/scratch/" chk=000149789.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149789 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 14 14 14 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 1 1 1 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 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 2 2 2 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 7 7 7 8 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 8 25 6 11 11 32 33 5 6 9 8 12 9 10 11 14 22 13 23 24 15 26 17 18 16 27 16 28 29 19 30 20 31 21 34 21 35 36 1.3683 1.3769 1.0105 1.3464 1.3529 1.421 1.0139 1.0113 1.4277 1.3902 1.4058 1.3977 1.4104 1.3935 1.4925 1.3877 1.3996 1.0857 1.515 1.0961 1.1005 1.3995 1.0863 1.3833 1.3833 1.3975 1.0848 1.393 1.0868 1.087 1.3949 1.0861 1.3948 1.0846 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 11 11 32 5 5 6 4 4 8 1 1 2 9 9 10 1 1 5 4 4 7 7 7 7 13 13 23 2 2 3 5 5 15 10 10 17 8 8 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 8 25 25 11 32 33 33 6 9 9 8 12 12 2 4 4 10 11 11 5 14 14 7 22 22 13 23 24 23 24 24 3 7 7 15 26 26 17 18 18 16 27 27 16 28 28 15 29 29 19 30 30 20 31 31 21 34 34 21 35 35 20 36 36 110.2357 124.8769 124.8874 112.9888 115.2229 118.8938 115.9269 107.13 135.6467 117.2233 107.2593 134.1508 118.5899 124.7544 108.0334 127.2122 119.0045 118.6921 122.3033 107.3415 129.9987 122.6598 117.968 120.5176 121.5144 113.893 112.7271 108.8699 110.1002 108.3837 102.1197 116.8895 125.9156 117.1949 119.3385 120.7704 119.8911 119.1617 119.164 121.6743 117.6477 121.422 120.9303 120.7549 119.5266 119.7184 121.0092 119.4166 119.5742 119.1573 121.4446 119.398 119.1662 121.8929 118.9315 120.0085 119.9971 119.9944 120.0026 120.007 119.9899 119.991 120.0068 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 25 25 6 6 25 25 11 11 6 6 32 32 33 33 6 6 9 9 5 5 9 9 5 5 6 6 4 4 12 12 4 4 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 1 1 5 5 7 7 23 23 24 24 5 5 26 26 10 10 18 18 10 10 17 17 8 8 27 27 12 12 28 28 13 13 30 30 13 13 31 31 17 17 34 34 18 18 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 6 6 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 4 2 4 5 14 5 14 1 4 3 7 2 7 2 7 8 12 8 12 1 2 1 2 7 22 7 22 1 14 1 14 15 26 15 26 4 22 4 22 13 23 24 13 23 24 2 3 2 3 16 27 16 27 17 18 17 18 17 18 16 28 16 28 19 30 19 30 20 31 20 31 15 29 15 29 14 29 14 29 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 179.9955 -0.0032 -0.0018 179.9995 -0.0039 179.9976 179.9934 -0.0051 -179.9942 0.0042 -179.9856 -0.018 2.3835 -177.587 -141.9073 38.1222 -0.0112 179.986 179.9969 -0.006 0.0089 -179.9898 -179.9975 0.0039 179.9918 0.0156 0.0005 -179.9757 0.0092 -179.9921 -179.9884 0.0102 179.9928 0.0064 -0.0103 -179.9967 -179.996 -0.0201 -0.0124 179.9635 -90.0139 143.6109 31.0465 90.0031 -36.372 -148.9364 0.0228 179.9903 -179.9942 -0.0267 179.9926 -0.0126 -0.0057 179.9891 90.0046 -89.9726 -142.2558 37.767 -31.3265 148.6963 0.0065 -179.9973 179.993 -0.0108 -179.987 0.0377 -0.0103 -179.9857 -179.9995 -1.1268 0.0238 178.8966 0.0015 179.9977 -179.9934 0.0028 -0.002 -179.9982 -179.9983 0.0056 -0.012 -179.985 179.9639 -0.0092 -0.015 179.7339 -178.9214 0.8275 0.0204 -179.9273 179.9935 0.0457 -0.0068 179.9409 -179.7558 0.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 63321 LenC2= 10646 LenP2D= 34443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.17D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00651 0.01042 0.01270 0.01678 0.01724 0.01833 0.01947 0.02010 0.02037 0.02051 0.02059 0.02087 0.02091 0.02108 0.02120 0.02132 0.02140 0.02154 0.02157 0.02157 0.02167 0.02172 0.02188 0.02235 0.02251 0.02260 0.02310 0.02452 0.02617 0.03047 0.05448 0.06410 0.10412 0.14126 0.15480 0.15792 0.15908 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16017 0.16214 0.16380 0.20629 0.21936 0.22000 0.22134 0.22319 0.22648 0.23498 0.23584 0.23939 0.24505 0.24610 0.24984 0.25014 0.25728 0.29747 0.32024 0.33770 0.34261 0.34474 0.35166 0.35189 0.35228 0.35249 0.35261 0.35268 0.35306 0.35351 0.35467 0.35580 0.38495 0.38924 0.40828 0.41297 0.42220 0.42559 0.42876 0.43362 0.43941 0.44718 0.45391 0.45466 0.45769 0.45896 0.45905 0.46164 0.46510 0.47541 0.47883 0.47973 0.49045 0.49825 0.51218 0.54121 0.55851 RFO step: Lambda=-1.60294364D-07. 1 2 0.00078768 0.00000044 0.00000212 0.00000211 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 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 2.64314 2.66155 1.92323 2.55364 2.58951 2.62342 1.92438 1.92379 2.74969 2.71410 2.67314 2.72639 2.67377 2.66291 2.87572 2.73609 2.66207 2.07258 2.89932 2.09721 2.09396 2.66855 2.07100 2.68118 2.68191 2.67142 2.07027 2.68811 2.07015 2.07073 2.67309 2.07481 2.66834 2.07195 2.67088 2.07108 2.67445 2.07117 2.07060 1.90720 2.16511 2.21087 2.01747 2.04007 2.10874 2.08226 1.86787 2.38527 2.02996 1.86164 2.34322 2.07832 2.17872 1.89724 2.20721 2.11771 2.06209 2.10246 1.89083 2.26188 2.13048 2.09282 2.10957 2.08071 2.02039 1.91562 1.88602 1.89267 1.89213 1.84943 2.01811 2.15659 2.10825 2.07944 2.10509 2.09866 2.10343 2.11053 2.06895 2.05382 2.12130 2.10807 2.10984 2.09031 2.08303 2.11447 2.08349 2.08522 2.11012 2.08420 2.08880 2.10686 2.07989 2.09640 2.09519 2.09223 2.09576 2.09957 2.09059 2.09303 2.08566 2.09867 2.09885 -3.13442 0.00097 0.00491 3.14030 -0.00086 3.14100 -3.14012 0.00174 -3.13724 0.01166 3.12600 0.00765 0.04984 -3.11430 2.84789 -0.31625 0.00017 3.14113 -3.12594 0.01502 -0.00069 3.13457 3.12905 -0.01888 3.13155 0.00374 0.00648 -3.12134 0.00041 -3.14142 -3.14067 0.00068 -3.14095 0.00080 -0.00005 -3.14148 -3.08533 0.04271 0.01025 3.13829 -2.08909 2.04507 0.03585 1.09957 -1.04945 -3.05867 -0.01844 -3.13564 3.07755 -0.03964 3.14042 -0.00034 -0.00087 3.14155 -2.41516 0.75185 -0.25411 2.91290 1.74635 -1.36982 -0.00036 3.14159 3.14107 -0.00016 -3.11104 0.01886 0.00573 3.13563 3.11048 -0.04060 -0.00618 3.12592 0.00045 -3.14104 3.14121 -0.00027 0.00016 -3.14154 3.14140 -0.00030 -0.00219 3.13940 -3.13206 0.00954 0.00312 -3.14075 -3.12890 0.01042 -0.00100 -3.14030 3.14059 0.00129 0.00054 3.13984 -3.13878 0.00052 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00009 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00009 0.00002 0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00010 0.00006 0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00013 -0.00011 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00006 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00012 -0.00020 -0.00029 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00021 0.00000 -0.00021 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00005 -0.00007 0.00004 0.00003 -0.00004 0.00009 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00022 0.00024 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 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0.00017 -0.00023 -0.00041 -0.00017 -0.00023 0.00003 -0.00002 0.00026 0.00019 -0.00002 -0.00009 0.00023 0.00040 0.00024 0.00042 0.00000 -0.00043 -0.00030 -0.00002 -0.00045 -0.00031 -0.00015 0.00016 -0.00013 0.00017 -0.00001 -0.00005 0.00006 0.00002 -0.00064 -0.00025 -0.00038 0.00001 -0.00027 0.00012 0.00001 -0.00003 0.00008 0.00004 0.00057 0.00067 0.00019 0.00028 -0.00043 -0.00088 -0.00005 -0.00049 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00007 0.00004 -0.00035 -0.00005 -0.00045 -0.00015 0.00007 -0.00011 0.00052 0.00034 0.00037 0.00013 0.00007 -0.00017 -0.00023 0.00001 -0.00005 0.00019 0.00004 -0.00006 -0.00001 -0.00007 0.00003 -0.00007 -0.00004 -0.00006 -0.00005 0.00011 0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00021 0.00002 0.00000 -0.00031 -0.00006 0.00008 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00010 -0.00002 -0.00003 -0.00002 -0.00008 -0.00001 0.00007 -0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00012 -0.00009 -0.00019 -0.00033 0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00008 0.00011 0.00014 0.00009 -0.00023 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00001 -0.00041 0.00005 -0.00006 0.00048 -0.00001 -0.00003 -0.00017 0.00006 0.00010 -0.00001 0.00003 -0.00002 -0.00028 0.00019 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00008 -0.00010 -0.00009 0.00017 -0.00008 -0.00008 0.00003 0.00005 0.00005 0.00002 -0.00007 0.00003 0.00007 -0.00010 0.00010 0.00025 0.00008 0.00022 0.00002 0.00006 0.00004 0.00009 0.00016 -0.00001 -0.00037 0.00009 0.00078 0.00034 -0.00124 -0.00169 0.00041 0.00011 0.00008 -0.00023 -0.00041 -0.00027 -0.00015 -0.00001 0.00031 0.00000 -0.00005 -0.00036 -0.00027 -0.00031 -0.00002 -0.00006 0.00036 0.00024 0.00002 -0.00010 0.00014 0.00044 0.00012 0.00042 0.00044 0.00005 0.00009 0.00045 0.00006 0.00010 -0.00015 0.00034 -0.00015 0.00034 0.00003 -0.00003 0.00008 0.00002 -0.00005 0.00078 0.00012 0.00094 0.00033 0.00115 -0.00001 -0.00007 0.00011 0.00005 0.00110 0.00121 0.00029 0.00041 -0.00095 -0.00144 -0.00013 -0.00062 -0.00007 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00009 0.00005 -0.00036 -0.00005 -0.00048 -0.00017 0.00005 -0.00013 0.00054 0.00036 0.00027 0.00016 -0.00005 -0.00016 -0.00012 -0.00001 0.00006 0.00017 2.64318 2.66149 1.92323 2.55358 2.58954 2.62335 1.92435 1.92373 2.74964 2.71421 2.67315 2.72638 2.67379 2.66294 2.87578 2.73588 2.66208 2.07258 2.89901 2.09715 2.09403 2.66856 2.07100 2.68116 2.68187 2.67144 2.07026 2.68808 2.07016 2.07073 2.67319 2.07479 2.66831 2.07193 2.67080 2.07107 2.67452 2.07116 2.07060 1.90725 2.16507 2.21086 2.01736 2.03998 2.10855 2.08193 1.86788 2.38533 2.02989 1.86165 2.34322 2.07831 2.17869 1.89716 2.20732 2.11786 2.06218 2.10223 1.89083 2.26187 2.13049 2.09275 2.10963 2.08072 2.01999 1.91567 1.88595 1.89315 1.89212 1.84940 2.01794 2.15665 2.10835 2.07943 2.10512 2.09864 2.10315 2.11072 2.06902 2.05381 2.12130 2.10807 2.10986 2.09024 2.08308 2.11446 2.08347 2.08526 2.11014 2.08428 2.08870 2.10677 2.08006 2.09632 2.09511 2.09226 2.09581 2.09962 2.09061 2.09295 2.08569 2.09873 2.09876 -3.13432 0.00122 0.00499 3.14052 -0.00084 3.14107 -3.14007 0.00183 -3.13708 0.01165 3.12562 0.00773 0.05062 -3.11396 2.84664 -0.31794 0.00058 3.14124 -3.12586 0.01480 -0.00110 3.13430 3.12889 -0.01889 3.13186 0.00374 0.00643 -3.12170 0.00014 3.14145 -3.14068 0.00062 -3.14059 0.00104 -0.00003 -3.14158 -3.08520 0.04315 0.01037 3.13872 -2.08865 2.04512 0.03594 1.10001 -1.04939 -3.05858 -0.01859 -3.13530 3.07741 -0.03931 3.14046 -0.00037 -0.00079 3.14157 -2.41520 0.75263 -0.25399 2.91384 1.74668 -1.36867 -0.00038 3.14153 3.14117 -0.00011 -3.10995 0.02007 0.00602 3.13604 3.10954 -0.04203 -0.00632 3.12530 0.00037 -3.14107 3.14121 -0.00024 0.00020 -3.14154 3.14149 -0.00026 -0.00256 3.13936 -3.13255 0.00937 0.00317 -3.14087 -3.12836 0.01079 -0.00073 -3.14014 3.14054 0.00113 0.00042 3.13984 -3.13872 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.004397 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 4 5 5 7 7 7 8 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 8 25 6 11 11 32 33 5 6 9 8 12 9 10 11 14 22 13 23 24 15 26 17 18 16 27 16 28 29 19 30 20 31 21 34 21 35 36 1.3987 1.4084 1.0177 1.3513 1.3703 1.3883 1.0183 1.018 1.4551 1.4362 1.4146 1.4427 1.4149 1.4091 1.5218 1.4479 1.4087 1.0968 1.5343 1.1098 1.1081 1.4121 1.0959 1.4188 1.4192 1.4137 1.0955 1.4225 1.0955 1.0958 1.4145 1.0979 1.412 1.0964 1.4134 1.096 1.4153 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 6 11 11 32 5 5 6 4 4 8 1 1 2 9 9 10 1 1 5 4 4 7 7 7 7 13 13 23 2 2 3 5 5 15 10 10 17 8 8 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 8 25 25 11 32 33 33 6 9 9 8 12 12 2 4 4 10 11 11 5 14 14 7 22 22 13 23 24 23 24 24 3 7 7 15 26 26 17 18 18 16 27 27 16 28 28 15 29 29 19 30 30 20 31 31 21 34 34 21 35 35 20 36 36 109.2747 124.0516 126.6735 115.5928 116.8873 120.8221 119.3049 107.0209 136.6659 116.3082 106.664 134.2568 119.0792 124.8313 108.7036 126.4641 121.336 118.1491 120.4619 108.3367 129.596 122.0673 119.9099 120.8694 119.216 115.7601 109.757 108.0608 108.4418 108.4111 105.9644 115.6291 123.5635 120.7939 119.1431 120.6128 120.2441 120.5178 120.9243 118.5423 117.675 121.5415 120.7835 120.8851 119.7658 119.3491 121.1503 119.3751 119.4746 120.9012 119.4159 119.6795 120.714 119.1689 120.1148 120.0455 119.8761 120.0783 120.2964 119.782 119.9215 119.4997 120.2447 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 25 25 6 6 25 25 11 11 6 6 32 32 33 33 6 6 9 9 5 5 9 9 5 5 6 6 4 4 12 12 4 4 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 1 1 5 5 7 7 23 23 24 24 5 5 26 26 10 10 18 18 10 10 17 17 8 8 27 27 12 12 28 28 13 13 30 30 13 13 31 31 17 17 34 34 18 18 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 6 6 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 4 2 4 5 14 5 14 1 4 3 7 2 7 2 7 8 12 8 12 1 2 1 2 7 22 7 22 1 14 1 14 15 26 15 26 4 22 4 22 13 23 24 13 23 24 2 3 2 3 16 27 16 27 17 18 17 18 17 18 16 28 16 28 19 30 19 30 20 31 20 31 15 29 15 29 14 29 14 29 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -179.5892 0.0554 0.2814 179.926 -0.0492 179.9662 -179.9154 0.1 -179.7503 0.6682 179.1065 0.4381 2.8555 -178.4362 163.1718 -18.1199 0.0096 179.9736 -179.1032 0.8609 -0.0397 179.5976 179.2812 -1.0816 179.4247 0.2141 0.3711 -178.8396 0.0236 180.0096 -179.9469 0.0391 -179.9633 0.0459 -0.0027 -179.9934 -176.7765 2.4473 0.5873 179.811 -119.6961 117.174 2.0541 63.0007 -60.1293 -175.2491 -1.0568 -179.6591 176.3309 -2.2715 179.9329 -0.0195 -0.0498 179.9978 -138.3783 43.0781 -14.5596 166.8968 100.0587 -78.485 -0.0208 179.9999 179.97 -0.0093 -178.2496 1.0803 0.3282 179.6581 178.2176 -2.3259 -0.3542 179.1022 0.0255 -179.9682 179.9783 -0.0154 0.0094 -179.9969 179.9888 -0.0175 -0.1257 179.8745 -179.4538 0.5464 0.1786 -179.9515 -179.2727 0.5972 -0.0573 -179.926 179.9425 0.0738 0.031 179.8997 -179.8387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 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AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437523 0.000000 4.769382 2.334673 0.000000 2.303799 2.489143 4.185899 0.000000 2.311650 3.639338 5.585934 1.455075 0.000000 1.398689 1.351330 3.553618 1.436242 2.324545 0.000000 4.141840 2.483526 2.466105 2.444301 3.874625 2.754565 0.000000 1.408431 3.590646 5.842737 2.324379 1.442743 2.289228 4.671814 0.000000 3.609898 2.872108 3.728371 1.414567 2.666929 2.421703 1.409150 3.732623 0.000000 5.661992 3.856947 2.932922 3.849636 5.210608 4.273852 1.521767 6.140198 2.555756 0.000000 3.633538 1.370311 1.388256 2.798052 4.207106 2.302964 1.447878 4.563620 2.450944 2.578013 0.000000 3.639454 5.016178 6.825903 2.644375 1.414897 3.727284 4.841596 2.463268 3.471696 5.979838 5.437769 0.000000 6.520529 4.536515 3.141078 4.881649 6.246281 5.145762 2.588265 7.099798 3.679719 1.534253 3.231502 7.038638 0.000000 2.548978 4.922016 7.213905 3.673899 2.494798 3.667369 6.066512 1.408705 5.054538 7.517352 5.959730 2.878628 8.478637 0.000000 4.194132 6.028904 8.022811 3.860089 2.437645 4.683504 6.184532 2.803930 4.845656 7.375445 6.641665 1.412138 8.418111 2.470287 0.000000 3.773825 5.988861 8.187453 4.254435 2.831411 4.658350 6.695691 2.415104 5.489390 8.039371 6.857937 2.465737 9.048966 1.413656 1.422487 0.000000 7.716653 5.549350 3.685767 6.188860 7.586003 6.334860 3.792167 8.393343 4.988454 2.564723 4.207245 8.400485 1.418821 9.788462 9.787162 10.403781 0.000000 6.470818 4.714326 3.711391 4.922885 6.169463 5.199426 3.078705 6.987474 3.887909 2.570226 3.630227 6.917122 1.419207 8.304892 8.236095 8.845909 2.439555 0.000000 8.702962 6.523692 4.604110 7.279409 8.653274 7.360934 4.973893 9.416049 6.135496 3.870276 5.255877 9.465720 2.464826 10.794921 10.832051 11.428645 1.414536 2.823578 0.000000 7.615696 5.826054 4.622031 6.233873 7.437678 6.405446 4.449496 8.182919 5.274785 3.870161 4.802645 8.172755 2.460692 9.465551 9.448869 10.026227 2.818521 1.412023 2.443466 0.000000 8.662278 6.647534 5.013461 7.302823 8.592589 7.395600 5.244067 9.326788 6.258621 4.384772 5.509883 9.369258 2.850850 10.653570 10.684370 11.262177 2.449599 2.452146 1.413369 1.415259 0.000000 4.491937 3.968722 4.625488 2.189961 3.036208 3.435045 2.167331 4.336179 1.096763 2.757660 3.448788 3.394279 3.886367 5.529613 4.805398 5.700293 5.179222 4.086623 6.321161 5.456982 6.441327 0.000000 6.094303 4.161267 2.923564 4.448617 5.813599 4.722942 2.165452 6.661642 3.256282 1.109793 2.876087 6.623587 2.159362 8.039288 7.997577 8.613798 2.627095 3.453089 4.036764 4.614651 4.852491 3.501261 0.000000 6.092197 4.621512 4.013114 4.012423 5.208010 4.763880 2.142231 6.331858 2.602782 1.108074 3.470496 5.727085 2.157691 7.644361 7.138392 7.975347 3.135710 2.984495 4.376122 4.265150 4.835112 2.338884 1.770852 0.000000 1.017730 2.753268 5.028121 3.279718 3.298370 2.141551 4.859085 2.175238 4.515988 6.364709 4.093170 4.571829 7.136408 2.926549 4.957683 4.297369 8.254505 7.080178 9.185385 8.142261 9.138911 5.452786 6.725272 6.902603 0.000000 4.498486 5.477037 7.003747 2.990079 2.186836 4.301834 4.778534 3.465424 3.370186 5.688547 5.639302 1.095928 6.749874 3.974500 2.180413 3.457979 8.094224 6.657121 9.161247 7.915002 9.086343 2.948988 6.362946 5.246211 5.479767 0.000000 2.883477 5.318187 7.651937 4.512160 3.492835 4.204424 6.804457 2.190729 5.922833 8.296468 6.496442 3.974155 9.210137 1.095539 3.464750 2.187209 10.482056 9.024503 11.456103 10.134939 11.302366 6.497510 8.772696 8.520982 2.873812 5.070005 0.000000 5.288723 7.062819 8.979830 4.794336 3.431906 5.727358 7.009591 3.899240 5.625790 8.090635 7.592309 2.174903 9.133887 3.453355 1.095478 2.179698 10.502803 8.933791 11.540627 10.128451 11.375528 5.406729 8.727226 7.730269 6.048449 2.508000 4.357851 0.000000 4.699485 7.002222 9.236581 5.348191 3.927046 5.690810 7.790490 3.411610 6.582626 9.133794 7.922318 3.450851 10.137719 2.172296 2.181313 1.095783 11.496311 9.904625 12.510002 11.060137 12.315230 6.763339 9.702275 9.053641 5.083886 4.352521 2.511895 2.498580 0.000000 8.035106 5.827597 3.863103 6.515681 7.924295 6.646190 4.076201 8.730005 5.299650 2.761528 4.469874 8.741022 2.179159 10.131980 10.134375 10.754169 1.097944 3.435568 2.178165 3.916435 3.442014 5.477446 2.370201 3.298829 8.560659 8.425003 10.821411 10.848527 11.849797 0.000000 5.738561 4.306371 3.887836 4.163256 5.294586 4.552032 2.797318 6.131020 3.263915 2.765798 3.436067 5.993903 2.175569 7.398039 7.273184 7.884881 3.432370 1.096426 3.919954 2.179337 3.445573 3.461455 3.809693 3.041367 6.404609 5.766684 8.142843 7.962101 8.926102 4.340322 0.000000 4.823890 2.463904 1.018338 4.719342 6.028336 3.807364 3.367272 6.049599 4.509593 3.950954 2.059839 7.351102 4.066161 7.355783 8.451733 8.452336 4.489837 4.502911 5.247203 5.256231 5.596065 5.482306 3.892682 5.027510 4.872843 7.652207 7.653585 9.459158 9.459496 4.651302 4.653694 0.000000 5.665213 3.259048 1.018025 4.803057 6.244776 4.383695 2.696805 6.653735 4.083180 2.615822 2.100449 7.393603 2.448388 8.045663 8.660058 8.941320 2.740757 3.173006 3.623055 3.957934 4.152674 4.819179 2.561470 3.720487 5.986261 7.441839 8.544584 9.565926 10.009541 2.947493 3.621848 1.757334 0.000000 9.650716 7.396294 5.323422 8.270633 9.665332 8.304998 5.909426 10.410150 7.116483 4.742324 6.122801 10.490681 3.454051 11.799717 11.865548 12.457163 2.178656 3.919532 1.095970 3.438947 2.179780 7.296586 4.716086 5.233159 10.095020 10.176120 12.442404 12.575635 13.542777 2.504132 5.015900 5.882958 4.310351 0.000000 7.848698 6.276669 5.351769 6.580406 7.659113 6.752737 5.113993 8.354777 5.762275 4.744308 5.421731 8.338567 3.450244 9.558390 9.536320 10.084932 3.914527 2.175420 3.437631 1.096017 2.179834 5.930295 5.581831 5.070140 8.353499 8.108335 10.203415 10.186742 11.075630 5.012446 2.506552 5.897652 4.806324 4.346544 0.000000 9.583597 7.588269 5.943604 8.305716 9.566929 8.357923 6.309994 10.264462 7.303376 5.480451 6.506470 10.333974 3.946561 11.567130 11.623323 12.182750 3.443986 3.445377 2.181349 2.183167 1.095712 7.480024 5.927215 5.907490 10.017867 10.054574 12.187857 12.303606 13.219642 4.348171 4.351274 6.428087 5.088573 2.514555 2.514051 0.000000 0.8847916 0.1393643 0.1310263 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 63321 LenC2= 10465 LenP2D= 33845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -857.720845504521 -857.823904962485 -0.103059457964 -858.002141139899 -0.178236177414 -858.012006233809 -0.009865093910 -858.039612725649 -0.027606491839 -858.041251255859 -0.001638530211 -858.041325586685 -0.000074330826 -858.041354010400 -0.000028423714 -858.041288620491 0.000065389909 -858.041288412909 0.000000207582 -858.041289260979 -0.000000848070 -858.041289393828 -0.000000132849 -858.041289426489 -0.000000032660 -858.041289427581 -0.000000001093 -858.041289427805 -0.000000000223 -858.041289427820 -0.000000000015 -858.041289427830 -0.000000000010 -858.041289428 17 8.550899586392e+02 -4.987966690012e+03 1.778521758321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38895535e-01 3.92297815e-01 3.08590008e-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 7 7 7 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 1 1 1 0.016073543 0.026442429 -0.018127843 0.000963876 0.004376774 -0.003215207 0.015436987 -0.001286199 -0.006586822 -0.016115938 -0.027042996 0.017785742 -0.000125242 -0.033024102 0.015575109 -0.006665394 0.024629856 -0.012577603 0.000741825 -0.030017173 0.018258453 0.019814679 0.004141470 -0.008815396 0.011055715 -0.001987688 -0.001739675 -0.009192394 -0.005526495 0.015764670 -0.024489762 0.044533296 -0.009104686 -0.006299499 -0.000782698 0.002617609 0.021106169 0.019714001 0.022666519 0.001702272 0.005984057 -0.003245838 -0.008064066 -0.014353778 0.009555568 0.014773776 0.006742730 -0.008363029 -0.000633175 -0.017851578 -0.002264426 -0.016002264 0.009089118 -0.010726981 0.000542816 -0.013445411 -0.001033859 -0.007750737 0.006175767 -0.007433259 -0.008500789 -0.006135056 -0.008976099 -0.002728317 -0.005046283 0.003574374 -0.003373116 0.007922223 -0.000687299 0.003466953 -0.004911470 0.001715838 -0.000185211 0.006557212 -0.003080498 -0.004089166 -0.004108578 0.003346220 0.004334688 0.004628397 -0.003679123 0.002118092 -0.005218986 0.001647348 0.005723540 -0.001196237 -0.001510751 0.004801292 -0.001957942 0.004896860 0.003451222 0.005832021 0.001377662 0.002832102 0.005491705 -0.002585738 -0.005360127 -0.001773141 0.003548168 -0.000525464 -0.006817475 -0.000489588 -0.004467146 0.003435075 -0.003938850 -0.004371742 -0.003212845 -0.004147572 0.044533296 0.011420201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.068034614311 -858.068370666620 -0.000336052310 -858.068367936018 0.000002730603 -858.068372432972 -0.000004496954 -858.068296227024 0.000076205948 -858.068296307223 -0.000000080199 -858.068296487253 -0.000000180031 -858.068296618474 -0.000000131221 -858.068296637674 -0.000000019200 -858.068296637979 -0.000000000306 -858.068296637996 -0.000000000017 -858.068296638013 -0.000000000017 -858.068296638 12 8.536858625635e+02 -4.933609314933e+03 1.752134920536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.033901 -14.003278 -13.986156 -9.973025 -9.961924 -9.938962 -9.921600 -9.912676 -9.911893 -9.911583 -9.911121 -9.910812 -9.910718 -9.910176 -9.906998 -9.904970 -9.901841 -9.900441 -9.898842 -9.898510 -9.893881 -0.906689 -0.867989 -0.804924 -0.783674 -0.761472 -0.740571 -0.713677 -0.685165 -0.678311 -0.663625 -0.649667 -0.621434 -0.589234 -0.558370 -0.549918 -0.545041 -0.533026 -0.516290 -0.499820 -0.476062 -0.466555 -0.464378 -0.439863 -0.423178 -0.416418 -0.410908 -0.397734 -0.390636 -0.387571 -0.382689 -0.379109 -0.377174 -0.369209 -0.365356 -0.347907 -0.341124 -0.332074 -0.320118 -0.314001 -0.306701 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0.691863 0.701175 0.704415 0.714109 0.719827 0.729487 0.762335 0.778264 0.806556 0.815683 0.832336 0.845591 0.870007 0.896458 0.900565 0.907690 0.927732 0.938322 0.945801 0.959829 0.978673 0.993327 1.013638 1.017886 1.025187 1.048776 1.052684 1.066953 1.081551 1.097190 1.114631 1.137786 1.144149 1.151405 1.176198 1.180340 1.194670 1.200314 1.242123 1.265765 1.300284 1.340971 1.398712 1.411289 1.445165 1.471125 1.492109 1.511482 1.548375 22.282318 22.349720 22.467804 22.531705 22.541146 22.552039 22.582378 22.590989 22.628162 22.635770 22.655523 22.674567 22.687414 22.688940 22.735918 22.770938 22.774081 22.816722 31.503255 31.536650 31.590083 22.044515 22.045685 22.045808 15.956562 15.953880 15.954307 15.955624 15.955926 15.953870 15.955893 15.955609 15.955024 15.956237 15.955017 15.954557 15.952655 15.955161 15.951792 15.955118 15.956643 15.956303 1.809946 1.858363 1.934753 1.489837 1.581290 1.580460 1.591121 1.637527 1.610273 1.690363 1.735997 1.605628 1.548808 1.585400 1.452462 1.593015 1.438188 1.493528 1.493974 1.420620 1.335338 1.048520 1.388270 1.657640 1.282499 1.373868 1.410086 1.130026 1.356406 1.292867 1.394935 1.207073 1.253948 1.273035 1.442787 1.293521 1.322362 1.043015 1.430945 1.401111 1.380706 1.459464 1.198698 1.195411 1.361690 1.140399 1.282004 1.207055 1.813405 1.500486 1.487624 1.483262 1.376237 1.420599 1.586507 1.644441 1.655135 1.311582 1.404400 1.469327 1.284566 1.491783 1.384669 1.227176 1.344563 1.257328 1.207036 1.262549 1.183065 1.489334 1.242031 1.525127 1.396416 1.359637 1.350092 1.247191 1.762933 1.239314 1.178244 1.322791 1.295754 1.490741 1.512611 1.376300 1.343238 1.296283 1.533399 1.257070 1.238321 1.320905 1.600560 1.458182 1.574231 1.532569 1.426683 1.753126 1.492776 1.708104 1.588401 1.392003 1.860720 1.429329 1.538595 2.154777 1.823974 1.564947 1.635984 1.761831 1.889513 1.507461 1.796609 1.688156 1.825451 2.035824 1.967666 1.691624 2.005545 1.949700 1.908325 1.819123 1.996790 2.111042 1.996584 2.023996 2.280658 1.799862 2.451114 1.988633 2.136484 2.104848 1.896234 2.038735 1.964452 1.699764 1.773687 2.319518 1.988192 2.511356 2.584973 2.132041 2.073354 2.280605 3.122560 2.404295 2.264549 2.517594 2.098152 2.562332 2.109798 2.265189 2.629640 2.692419 2.501517 2.232359 2.780606 2.424117 2.252519 2.559640 2.490230 2.421135 2.905122 2.507567 2.949796 2.801597 2.933098 2.858738 2.897104 2.896008 2.902165 2.955117 2.838185 2.950508 2.730838 2.784808 2.811437 2.830516 3.000583 2.789996 2.795424 2.915012 2.936899 2.695883 2.598192 2.833132 2.547882 2.608344 2.715319 2.881619 2.760945 2.870196 2.730595 2.870756 2.918163 3.502885 2.961038 3.173893 3.710988 4.159284 57.410743 57.407583 57.408578 57.412697 57.409430 57.406433 57.408079 57.407669 57.400833 57.401611 57.397677 57.396562 57.397830 57.394127 57.392237 57.382836 57.386636 57.384423 80.069691 80.072681 80.068386 8.536858625635D+02 PT6534.400S 2017-07-28T05:42:38.000+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 35 36 N N N 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 H H H -0.407909 0.008459 -0.642379 0.229744 0.173847 -0.120196 0.431122 0.234500 -0.500647 -0.781904 -0.046857 -0.408707 0.534187 -0.376350 -0.261609 -0.219137 -0.408928 -0.374631 -0.243339 -0.246879 -0.245791 0.247934 0.197755 0.226706 0.312488 0.232678 0.237718 0.227363 0.227990 0.230827 0.244300 0.307804 0.291498 0.228503 0.228287 0.231551 0.00000 -9.93896 -9.92160 -9.91268 -9.91189 -9.91158 -9.91112 -9.91081 -9.91072 -9.91018 -9.90700 -9.90497 -9.90184 -9.90044 -9.89884 -9.89851 -9.89388 -0.90669 -0.86799 -0.80492 -0.78367 -0.76147 -0.74057 -0.71368 -0.68517 -0.67831 -0.66363 -0.64967 -0.62143 -0.58923 -0.55837 -0.54992 -0.54504 -0.53303 -0.51629 -0.49982 -0.47606 -0.46656 -0.46438 -0.43986 -0.42318 -0.41642 -0.41091 -0.39773 -0.39064 -0.38757 -0.38269 -0.37911 -0.37717 -0.36921 -0.36536 -0.34791 -0.34112 -0.33207 -0.32012 -0.31400 -0.30670 -0.30217 -0.29339 -0.29254 -0.27281 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03390 -14.00328 -13.98616 -9.97303 -9.96192 -9.93896 -9.92160 -9.91268 -9.91189 -9.91158 -9.91112 -9.91081 -9.91072 -9.91018 -9.90700 -9.90497 -9.90184 -9.90044 -9.89884 -9.89851 -9.89388 -0.90669 -0.86799 -0.80492 -0.78367 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0.15593 0.22686 0.07328 1.17442 0.81415 0.75534 0.52484 0.93140 0.76557 0.90502 0.13635 0.22653 -0.00959 1.17442 0.81413 0.75586 0.53005 0.91103 0.76380 0.92728 -0.04449 0.23545 0.15652 1.17442 0.81417 0.75481 0.53875 0.92593 0.76812 0.90837 0.08458 0.22392 0.05369 0.51615 0.23728 0.50975 0.26036 0.50999 0.25640 0.48944 0.19986 0.51637 0.25270 0.51519 0.25192 0.51629 0.26321 0.51615 0.26291 0.51608 0.24319 0.51418 0.23722 0.49032 0.19566 0.49034 0.17196 0.51605 0.25632 0.51583 0.25658 0.51569 0.25444 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 N N N 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 H H H -0.441729 -0.029168 -0.636024 0.217824 0.183649 -0.108190 0.377880 0.246751 -0.516992 -0.723518 -0.007189 -0.404364 0.453211 -0.366911 -0.257280 -0.220909 -0.454607 -0.369796 -0.224032 -0.224037 -0.246749 0.246578 0.229883 0.233612 0.310698 0.230934 0.232896 0.220499 0.220941 0.240728 0.248608 0.314023 0.337700 0.227623 0.227587 0.229871 0.00000 -8.13415873e-01 1.46488109e-01 -6.59499774e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0675 0.3723 -0.1676 2.1074 -104.5193 -114.6668 -121.0500 -0.1035 -4.4675 -3.3215 8.8927 -1.2547 -7.6379 -0.1035 -4.4675 -3.3215 -27.9418 18.9598 -14.5328 36.4802 34.9311 -29.4198 -28.9661 -5.2240 -9.5959 -25.0079 -8470.8128 -1084.1751 -615.7014 -161.6552 30.7862 -185.0863 -70.6801 185.6396 -15.1905 -1692.5305 -1646.5132 -307.6989 -10.6042 41.3990 4.5752 0 -858.0682966 6.119E-9 3.801E-5 6.6114964,-0.9328744,-5.678622,-0.076948,-3.3214737,-2.4694317 C01 [X(C18H15N3)] -0.8134159 0.1464881 -0.06595 @ 0.000034373 -0.000027170 0.000003498 0.000039991 0.000034940 -0.000017323 0.000058998 0.000009506 0.000005297 0.000055981 -0.000044114 0.000048020 -0.000033591 0.000015392 -0.000038160 -0.000095541 0.000045536 -0.000017848 0.000021488 0.000069401 -0.000065571 -0.000017261 0.000010334 0.000002079 0.000022426 0.000002215 0.000023872 -0.000169230 0.000037295 0.000047071 -0.000097898 -0.000129368 0.000016786 -0.000005390 -0.000013378 0.000001887 0.000102994 0.000054446 -0.000077804 0.000006188 0.000009970 0.000005537 0.000015765 0.000021525 -0.000005843 -0.000002433 -0.000026210 0.000003098 0.000085130 0.000001414 0.000050903 0.000000955 -0.000035790 0.000030542 -0.000057297 -0.000041112 -0.000042646 0.000040547 -0.000026202 0.000014663 -0.000027411 0.000040556 0.000050567 -0.000008968 -0.000003576 -0.000011307 0.000028072 -0.000020216 0.000003653 0.000012434 -0.000022770 0.000014390 -0.000000136 -0.000003973 -0.000000041 0.000004091 0.000001151 0.000003598 -0.000001762 -0.000006926 -0.000002436 -0.000006362 -0.000004332 0.000008632 -0.000002021 0.000000386 -0.000000970 -0.000011116 0.000027025 -0.000015330 -0.000008130 0.000029423 -0.000019331 -0.000021469 -0.000023130 -0.000000233 0.000032486 0.000019691 -0.000016705 0.000004993 0.000002680 0.000001387 -0.000008069 -0.000000990 0.000004406 0.000007173 -0.000003628 -0.000008339 258.21269999999987 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149789 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30497.inp" -scrdir="/scratch/" chk=000149789-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149789 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 14 14 14 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 1 1 1 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 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 2 2 2 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 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 (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| 0.000311 0.000058 0.036344 0.012435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.991997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.7202361157 240 564 240 72 72 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 36 36 36 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437523 0.000000 4.769382 2.334673 0.000000 2.303799 2.489142 4.185899 0.000000 2.311650 3.639337 5.585933 1.455075 0.000000 1.398690 1.351330 3.553618 1.436241 2.324544 0.000000 4.141840 2.483526 2.466104 2.444301 3.874625 2.754566 0.000000 1.408430 3.590645 5.842736 2.324378 1.442743 2.289228 4.671814 0.000000 3.609898 2.872108 3.728371 1.414567 2.666929 2.421703 1.409150 3.732623 0.000000 5.661992 3.856947 2.932922 3.849636 5.210608 4.273852 1.521767 6.140197 2.555756 0.000000 3.633539 1.370311 1.388256 2.798052 4.207106 2.302964 1.447877 4.563620 2.450944 2.578013 0.000000 3.639454 5.016178 6.825903 2.644375 1.414897 3.727284 4.841596 2.463268 3.471696 5.979838 5.437769 0.000000 6.520529 4.536516 3.141078 4.881650 6.246281 5.145763 2.588265 7.099798 3.679720 1.534254 3.231502 7.038638 0.000000 2.548978 4.922016 7.213904 3.673899 2.494798 3.667368 6.066511 1.408705 5.054538 7.517352 5.959730 2.878628 8.478637 0.000000 4.194132 6.028904 8.022811 3.860088 2.437645 4.683503 6.184532 2.803931 4.845655 7.375444 6.641664 1.412138 8.418111 2.470287 0.000000 3.773826 5.988861 8.187454 4.254435 2.831411 4.658350 6.695691 2.415105 5.489390 8.039371 6.857937 2.465737 9.048967 1.413656 1.422487 0.000000 7.716653 5.549350 3.685767 6.188860 7.586003 6.334861 3.792167 8.393343 4.988454 2.564723 4.207245 8.400485 1.418821 9.788462 9.787162 10.403781 0.000000 6.470819 4.714326 3.711391 4.922885 6.169463 5.199426 3.078705 6.987474 3.887909 2.570227 3.630228 6.917122 1.419207 8.304892 8.236095 8.845910 2.439555 0.000000 8.702963 6.523692 4.604110 7.279409 8.653274 7.360934 4.973893 9.416049 6.135497 3.870276 5.255877 9.465720 2.464826 10.794921 10.832051 11.428645 1.414536 2.823578 0.000000 7.615697 5.826055 4.622031 6.233873 7.437678 6.405447 4.449496 8.182919 5.274786 3.870161 4.802645 8.172755 2.460692 9.465551 9.448869 10.026228 2.818521 1.412023 2.443466 0.000000 8.662279 6.647534 5.013462 7.302823 8.592588 7.395600 5.244067 9.326788 6.258621 4.384772 5.509882 9.369258 2.850849 10.653569 10.684369 11.262177 2.449600 2.452146 1.413370 1.415258 0.000000 4.491937 3.968722 4.625487 2.189961 3.036208 3.435045 2.167331 4.336179 1.096763 2.757660 3.448788 3.394279 3.886367 5.529613 4.805398 5.700294 5.179222 4.086623 6.321161 5.456982 6.441327 0.000000 6.094303 4.161266 2.923564 4.448616 5.813598 4.722941 2.165451 6.661641 3.256282 1.109792 2.876086 6.623587 2.159363 8.039287 7.997576 8.613798 2.627096 3.453089 4.036764 4.614651 4.852492 3.501260 0.000000 6.092197 4.621512 4.013113 4.012423 5.208010 4.763880 2.142231 6.331858 2.602782 1.108073 3.470496 5.727085 2.157691 7.644360 7.138392 7.975347 3.135709 2.984495 4.376122 4.265150 4.835112 2.338884 1.770852 0.000000 1.017730 2.753268 5.028121 3.279718 3.298369 2.141552 4.859085 2.175238 4.515988 6.364709 4.093170 4.571829 7.136409 2.926549 4.957682 4.297369 8.254505 7.080179 9.185385 8.142262 9.138912 5.452786 6.725272 6.902603 0.000000 4.498486 5.477037 7.003746 2.990079 2.186836 4.301833 4.778534 3.465424 3.370186 5.688547 5.639302 1.095928 6.749874 3.974499 2.180412 3.457979 8.094224 6.657121 9.161247 7.915002 9.086342 2.948989 6.362946 5.246212 5.479766 0.000000 2.883477 5.318186 7.651937 4.512159 3.492835 4.204424 6.804457 2.190729 5.922833 8.296468 6.496442 3.974155 9.210137 1.095540 3.464750 2.187209 10.482056 9.024503 11.456103 10.134939 11.302365 6.497510 8.772695 8.520982 2.873812 5.070004 0.000000 5.288723 7.062819 8.979830 4.794336 3.431906 5.727358 7.009592 3.899240 5.625790 8.090635 7.592309 2.174903 9.133888 3.453354 1.095478 2.179697 10.502803 8.933792 11.540627 10.128452 11.375528 5.406729 8.727226 7.730270 6.048449 2.508000 4.357851 0.000000 4.699485 7.002222 9.236581 5.348191 3.927047 5.690810 7.790490 3.411611 6.582626 9.133794 7.922318 3.450851 10.137719 2.172296 2.181313 1.095783 11.496311 9.904625 12.510003 11.060138 12.315230 6.763340 9.702275 9.053642 5.083886 4.352521 2.511895 2.498580 0.000000 8.035107 5.827598 3.863104 6.515681 7.924295 6.646190 4.076201 8.730005 5.299651 2.761529 4.469874 8.741022 2.179160 10.131980 10.134375 10.754169 1.097944 3.435568 2.178165 3.916435 3.442014 5.477446 2.370202 3.298829 8.560659 8.425004 10.821412 10.848528 11.849798 0.000000 5.738562 4.306371 3.887835 4.163256 5.294587 4.552032 2.797318 6.131020 3.263916 2.765799 3.436066 5.993904 2.175568 7.398040 7.273184 7.884882 3.432370 1.096426 3.919954 2.179337 3.445572 3.461456 3.809693 3.041368 6.404609 5.766684 8.142843 7.962102 8.926103 4.340322 0.000000 4.823890 2.463904 1.018339 4.719341 6.028336 3.807364 3.367272 6.049599 4.509594 3.950954 2.059840 7.351102 4.066162 7.355782 8.451733 8.452336 4.489837 4.502912 5.247204 5.256232 5.596066 5.482306 3.892682 5.027509 4.872843 7.652206 7.653584 9.459158 9.459496 4.651302 4.653694 0.000000 5.665213 3.259048 1.018025 4.803056 6.244775 4.383696 2.696804 6.653735 4.083180 2.615821 2.100449 7.393603 2.448388 8.045663 8.660058 8.941320 2.740757 3.173006 3.623055 3.957935 4.152674 4.819178 2.561469 3.720486 5.986261 7.441839 8.544584 9.565926 10.009541 2.947492 3.621847 1.757335 0.000000 9.650716 7.396294 5.323422 8.270632 9.665332 8.304998 5.909425 10.410150 7.116483 4.742324 6.122800 10.490680 3.454050 11.799717 11.865548 12.457163 2.178656 3.919532 1.095969 3.438947 2.179780 7.296586 4.716086 5.233158 10.095021 10.176119 12.442403 12.575635 13.542778 2.504131 5.015900 5.882958 4.310350 0.000000 7.848699 6.276669 5.351769 6.580405 7.659112 6.752737 5.113993 8.354776 5.762275 4.744308 5.421731 8.338567 3.450244 9.558389 9.536319 10.084933 3.914527 2.175419 3.437631 1.096017 2.179834 5.930294 5.581831 5.070140 8.353499 8.108335 10.203414 10.186742 11.075630 5.012446 2.506551 5.897653 4.806324 4.346544 0.000000 9.583597 7.588269 5.943605 8.305716 9.566929 8.357923 6.309994 10.264462 7.303376 5.480451 6.506469 10.333973 3.946560 11.567130 11.623323 12.182751 3.443985 3.445376 2.181349 2.183167 1.095712 7.480023 5.927215 5.907490 10.017867 10.054574 12.187856 12.303606 13.219642 4.348171 4.351273 6.428087 5.088573 2.514556 2.514051 0.000000 C18H15N3 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,14,10,9,13,7,5,4,8,11,6,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:36NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;;s1s5;s4s7;s7;s2s3s7;s5;s10;s8;s12;s14s15;s13;s13;s17;s18;s19s20;s9;s10;s10;s1;s12;s14;s15;s16;s17;s18;s3;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8847916 0.1393643 0.1310263 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= 63321 LenC2= 10465 LenP2D= 33845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -857.776897131951 -857.864031995317 -0.087134863366 -858.025062282982 -0.161030287665 -858.031016589592 -0.005954306610 -858.066409099629 -0.035392510037 -858.068134801072 -0.001725701443 -858.068240517917 -0.000105716845 -858.068292192969 -0.000051675052 -858.068285938585 0.000006254384 -858.068292032739 -0.000006094153 -858.068288037867 0.000003994872 -858.068293815976 -0.000005778110 -858.068293938762 -0.000000122786 -858.068293940485 -0.000000001723 -858.068293940660 -0.000000000175 -858.068293940687 -0.000000000028 -858.068293940732 -0.000000000045 -858.068293941 17 8.536858529543e+02 -4.933609302742e+03 1.752134919731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.66D+02 2.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.31D+02 1.52D+00. 108 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.20D-01 6.62D-02. 108 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.41D-04 1.35D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.64D-08 3.03D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.04D-11 2.20D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.79D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.651 38.675 176.658 -16.716 6.961 140.252 676.867 104.865 378.685 -56.399 26.472 273.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3927.100S 2017-07-28T05:59:19.000+02:00 -14.03390 -14.00328 -13.98615 -9.97302 -9.96193 -9.93897 -9.92160 -9.91267 -9.91189 -9.91158 -9.91112 -9.91081 -9.91072 -9.91017 -9.90699 -9.90498 -9.90184 -9.90045 -9.89885 -9.89851 -9.89388 -0.90669 -0.86799 -0.80492 -0.78367 -0.76148 -0.74057 -0.71368 -0.68517 -0.67831 -0.66363 -0.64967 -0.62143 -0.58924 -0.55837 -0.54992 -0.54504 -0.53303 -0.51629 -0.49982 -0.47606 -0.46656 -0.46437 -0.43986 -0.42318 -0.41642 -0.41091 -0.39773 -0.39064 -0.38757 -0.38269 -0.37911 -0.37717 -0.36921 -0.36536 -0.34791 -0.34112 -0.33207 -0.32012 -0.31400 -0.30670 -0.30217 -0.29339 -0.29254 -0.27281 -0.23743 -0.23180 -0.22478 -0.22250 -0.21201 -0.18290 -0.16709 -0.05483 -0.04465 -0.04284 -0.02961 -0.00454 0.00868 0.06904 0.07487 0.08284 0.09347 0.09871 0.09965 0.10455 0.11614 0.12287 0.12820 0.13185 0.13555 0.13668 0.14291 0.14351 0.14434 0.15551 0.15821 0.17596 0.18073 0.18970 0.19710 0.20486 0.21210 0.21874 0.22501 0.22612 0.23208 0.23793 0.24818 0.25530 0.26247 0.26682 0.27825 0.28059 0.28687 0.28963 0.29416 0.30395 0.30737 0.31522 0.31744 0.32782 0.33491 0.34087 0.34436 0.35364 0.35557 0.36306 0.36573 0.36661 0.37024 0.37503 0.38212 0.38392 0.38836 0.39179 0.39436 0.40097 0.40617 0.41252 0.41838 0.42470 0.42846 0.43095 0.43234 0.43792 0.44445 0.45558 0.45866 0.46454 0.47622 0.48764 0.49657 0.49871 0.50990 0.51904 0.54384 0.54781 0.56720 0.57832 0.58961 0.59318 0.60097 0.61185 0.61680 0.62536 0.63254 0.63413 0.63618 0.64794 0.66268 0.69186 0.70118 0.70441 0.71412 0.71982 0.72949 0.76235 0.77825 0.80657 0.81568 0.83232 0.84559 0.87000 0.89646 0.90055 0.90768 0.92772 0.93832 0.94581 0.95983 0.97868 0.99327 1.01365 1.01786 1.02520 1.04877 1.05269 1.06697 1.08154 1.09715 1.11464 1.13780 1.14415 1.15139 1.17623 1.18034 1.19467 1.20032 1.24212 1.26576 1.30028 1.34099 1.39871 1.41126 1.44518 1.47113 1.49212 1.51149 1.54834 22.28232 22.34972 22.46781 22.53170 22.54115 22.55204 22.58237 22.59099 22.62816 22.63577 22.65553 22.67457 22.68741 22.68894 22.73592 22.77094 22.77408 22.81672 31.50325 31.53665 31.59008 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 N N N 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 H H H -0.441782 -0.029147 -0.636071 0.217729 0.183457 -0.108117 0.378035 0.246808 -0.516998 -0.723584 -0.007218 -0.404283 0.453113 -0.366844 -0.257298 -0.220904 -0.454523 -0.369632 -0.224019 -0.224090 -0.246750 0.246587 0.229903 0.233629 0.310697 0.230926 0.232861 0.220514 0.220940 0.240693 0.248563 0.314031 0.337720 0.227617 0.227580 0.229859 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 N N N C C C C C C C C C C C C C C C C C C -0.131085 -0.029147 0.015680 0.217729 0.183457 -0.108117 0.378035 0.246808 -0.270412 -0.260053 -0.007218 -0.173356 0.453113 -0.133982 -0.036785 0.000036 -0.213830 -0.121068 0.003598 0.003490 -0.016891 0.00000 8.05556475e-01 1.61763882e-01 1.10387094e-01 3.75651265e+02 3.86748302e+01 1.76658157e+02 -1.67155249e+01 6.96141110e+00 1.40252496e+02 -4.1318 0.0004 0.0006 0.0009 1.3507 3.4332 26.8784 33.8047 48.4815 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 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 26.8477 33.7589 48.4428 91.1073 101.3725 150.2283 205.2967 215.0690 224.9328 258.8024 304.0007 342.5369 358.9973 363.1962 403.3075 421.0505 437.9440 449.2449 462.8087 466.3828 528.2483 531.7271 540.6131 551.5197 574.5249 587.2696 603.9624 615.7564 652.3387 695.4926 702.9963 715.5731 741.0905 747.4265 754.6907 766.5956 784.3857 805.7397 827.6274 854.5591 858.7430 863.2891 902.6255 923.9771 930.1848 948.8980 968.8615 978.3619 980.7104 989.8280 998.8814 1016.4929 1025.5494 1065.2134 1080.6701 1104.7439 1156.5981 1168.0473 1171.6615 1180.7299 1186.7086 1202.9654 1215.0803 1232.2683 1248.3813 1272.9070 1295.5503 1332.4531 1336.3638 1360.2758 1380.8415 1397.0348 1406.8439 1430.6792 1439.6539 1454.3065 1465.7410 1478.4597 1481.5789 1499.1728 1558.6264 1584.4161 1590.8421 1611.3106 1614.2985 1623.2167 1638.7917 2961.9189 3014.6412 3110.5443 3122.9580 3124.0156 3125.3650 3132.0854 3134.5476 3145.4088 3145.4399 3163.0147 3163.2405 3525.2051 3609.2247 3675.1654 5.2242 3.8405 4.8713 5.3883 4.6893 4.7511 4.2957 4.8461 5.6716 4.9173 2.1968 5.4462 4.1606 4.7583 2.8106 3.3320 2.7798 3.1831 1.7726 1.8305 1.3107 4.2692 1.2340 3.5444 3.8747 5.7614 6.0813 6.2552 5.6089 6.9277 2.5944 2.9844 2.0544 1.5323 3.6322 3.8989 4.5567 3.7690 4.6095 1.4791 1.2459 3.9094 1.5146 1.4641 1.4147 1.9635 1.3069 3.2768 1.4072 5.8638 1.3263 1.9934 2.2233 2.0534 1.5936 1.9148 2.1511 1.2179 1.0675 1.2468 1.1144 2.5581 2.3631 1.5720 2.4700 1.7581 1.5720 1.6962 1.4237 4.2966 7.1410 5.0128 3.1238 4.2952 2.0900 1.3121 3.1352 3.5473 2.1754 4.4856 6.5897 6.5657 6.0279 5.8186 1.7287 2.8894 8.0620 1.0609 1.0988 1.0877 1.0860 1.0861 1.0908 1.0893 1.0909 1.0957 1.0953 1.1013 1.1003 1.0449 1.0803 1.1041 0.0022 0.0026 0.0067 0.0264 0.0284 0.0632 0.1067 0.1321 0.1691 0.1940 0.1196 0.3765 0.3159 0.3698 0.2694 0.3480 0.3141 0.3785 0.2237 0.2346 0.2155 0.7112 0.2125 0.6352 0.7535 1.1707 1.3070 1.3974 1.4063 1.9743 0.7554 0.9003 0.6648 0.5043 1.2189 1.3500 1.6518 1.4417 1.8603 0.6364 0.5413 1.7166 0.7271 0.7364 0.7212 1.0416 0.7228 1.8480 0.7974 3.3849 0.7797 1.2135 1.3777 1.3728 1.0965 1.3769 1.6954 0.9790 0.8635 1.0241 0.9246 2.1811 2.0556 1.4064 2.2680 1.6784 1.5546 1.7743 1.4981 4.6842 8.0223 5.7642 3.6427 5.1798 2.5522 1.6350 3.9685 4.5684 2.8135 5.9398 9.4318 9.7112 8.9881 8.9008 2.6543 4.4855 12.7568 5.4835 5.8836 6.2003 6.2403 6.2452 6.2774 6.2961 6.3151 6.3869 6.3846 6.4918 6.4867 7.6503 8.2912 8.7861 0.1201 0.1167 0.2420 2.6425 0.3328 0.1207 4.7792 0.6719 0.4404 1.5330 0.3105 1.5680 4.1357 0.4551 0.9782 8.1171 14.6273 3.4294 72.5212 77.0325 22.6099 2.9634 218.5923 18.2994 0.2406 3.3175 13.3959 0.6789 7.4416 6.4716 24.1035 38.8203 39.8632 68.1089 14.6285 7.9682 21.2079 11.8234 0.6562 0.0188 0.1335 0.9713 21.6028 8.4987 1.6636 17.5715 0.0188 0.0358 0.0440 0.8448 0.5531 9.8275 11.5001 5.1150 12.6613 3.9141 9.9336 6.3247 0.4119 9.1596 4.0155 0.3487 1.4449 4.8951 115.0871 14.9530 8.7365 52.3277 22.4019 19.5622 0.5147 19.0898 3.5273 242.1452 17.7835 12.3886 184.5340 8.7352 15.9448 3.1374 50.8266 21.7735 1.0963 7.4387 27.7045 347.2855 112.7656 32.7513 9.0879 8.9614 1.9850 0.4349 10.6446 3.7219 9.4798 45.6936 27.4879 43.7239 25.7621 142.4571 58.3343 74.3976 7 7 7 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 1 1 1 -0.02 -0.01 0.01 0.00 -0.07 0.08 0.01 -0.10 0.11 -0.03 -0.04 0.05 -0.05 0.00 0.00 -0.01 -0.04 0.06 -0.01 -0.09 0.10 -0.04 0.02 -0.03 -0.03 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