Gaussian 09 GINC-KIMIK2075 CBGUSER 000052999 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.2446999999998 0 1 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s9;s25;s25;s25;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15310.inp" -scrdir="/scratch/" chk=000052999.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052999 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 32 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 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 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 R42 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 22 24 24 24 25 25 25 26 26 26 2 3 8 13 19 24 19 20 23 26 20 28 20 21 32 21 22 21 23 22 23 14 15 16 19 17 27 18 29 18 30 31 25 36 37 38 33 34 35 39 40 41 1.4554 1.4551 1.7133 1.7509 1.3672 1.4316 1.2366 1.225 1.3755 1.4203 1.4346 1.0279 1.3842 1.4141 1.0163 1.338 1.3428 1.3379 1.3427 1.3428 1.3428 1.3948 1.3949 1.3948 1.4571 1.3949 1.0859 1.3949 1.0871 1.3948 1.0861 1.0861 1.4909 1.0939 1.094 1.0933 1.0943 1.0941 1.0945 1.0941 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 8 19 23 1 1 20 20 20 21 21 21 22 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 5 6 6 8 9 9 10 10 10 12 7 7 11 4 4 4 36 36 37 22 22 22 33 33 34 7 7 7 39 39 40 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 8 13 8 13 13 24 26 20 28 28 21 32 32 22 23 23 14 15 15 16 19 19 17 27 27 18 29 29 18 30 30 17 31 31 5 14 14 8 9 9 10 11 11 12 25 25 11 12 12 36 37 38 37 38 38 33 34 35 34 35 35 39 40 41 40 41 41 119.787 108.9187 108.7752 108.8331 107.4179 101.5737 116.7574 116.5512 125.2636 116.7006 117.5771 128.0037 117.3864 114.6099 112.9439 112.9579 113.3659 121.3564 118.6464 119.9971 119.9988 121.5798 118.4215 120.0071 121.8048 118.1879 120.0052 120.7095 119.2853 119.9923 120.0243 119.9834 119.9995 120.0082 119.9923 124.1917 111.4711 124.3372 121.6138 126.8967 111.4894 116.2675 116.2685 127.4639 126.6382 116.6761 116.6857 116.6842 116.6857 126.6301 110.1504 110.1338 108.1116 110.7402 108.8654 108.7767 110.3053 109.8062 111.2376 108.7963 108.1316 108.4997 107.9444 111.0958 111.0923 107.8574 107.8704 110.8248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 8 8 24 24 19 19 19 26 26 23 23 23 1 1 28 28 21 21 32 32 20 20 32 32 22 22 21 21 23 23 21 21 23 23 22 22 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 10 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 8 8 8 8 8 8 13 13 13 13 13 13 19 19 24 24 24 23 23 26 26 26 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 21 21 23 23 22 22 23 23 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 25 25 20 28 20 28 20 28 14 15 14 15 14 15 5 14 36 37 38 11 12 39 40 41 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 16 19 16 19 17 27 17 27 18 29 18 29 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31 33 34 35 33 34 35 -54.6743 133.316 173.1234 1.1136 60.0018 -112.0079 -175.2162 4.7826 -44.1781 135.8207 70.0013 -109.9999 -0.0057 -179.9448 61.7339 -60.6982 -179.4237 -0.053 -179.999 -179.9576 -61.8962 61.9672 3.2631 -176.6421 175.2095 -4.6957 -0.009 179.89 -179.9425 -0.0435 -179.9545 0.0328 -0.0195 179.9678 179.9624 -0.0233 0.0123 179.9902 -179.955 0.0307 -179.9687 -0.0289 -0.0111 -179.989 179.9601 0.0203 -179.9965 -0.0079 0.0048 179.9933 -179.9988 0.1718 0.0 -179.8295 -0.0093 179.9833 -179.9983 -0.0056 -90.0487 90.0122 89.94 -89.999 -0.0002 -179.9485 179.8354 -0.1129 0.0091 179.9861 -179.9836 -0.0066 -0.0044 -179.9813 179.944 -0.033 -133.0825 107.0223 -13.0959 46.8976 -72.9976 166.8842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 246 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 14951 LenP2D= 45374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00060 0.00220 0.00403 0.00427 0.00749 0.01274 0.01343 0.01437 0.01592 0.01761 0.01825 0.02018 0.02033 0.02061 0.02148 0.02155 0.02158 0.02162 0.02181 0.02191 0.02445 0.02461 0.02500 0.03125 0.03927 0.04586 0.05328 0.05593 0.05969 0.07217 0.07568 0.10057 0.10282 0.10351 0.10693 0.10737 0.10825 0.12108 0.13777 0.13979 0.15457 0.15855 0.15890 0.15937 0.15962 0.15986 0.15997 0.16004 0.16008 0.16012 0.16056 0.16209 0.16433 0.16704 0.19184 0.21829 0.22008 0.22131 0.22725 0.23459 0.24332 0.24626 0.24867 0.24961 0.24989 0.25015 0.25084 0.25288 0.25417 0.25563 0.25854 0.25993 0.27104 0.28858 0.30045 0.33629 0.34181 0.34235 0.34283 0.34311 0.34347 0.34353 0.34383 0.34450 0.34589 0.35127 0.35269 0.35291 0.35366 0.36744 0.38346 0.38895 0.40637 0.41945 0.42360 0.43185 0.44021 0.44706 0.44936 0.46383 0.46392 0.47208 0.48177 0.50406 0.51880 0.52231 0.53149 0.56342 0.56401 0.56549 0.57108 0.57735 0.67196 0.87946 0.91906 0.95624 RFO step: Lambda=-4.34671438D-08. 1 2 3 0.00150367 0.00000206 0.00000000 0.00000197 0.00000003 0.00000003 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.04876 3.06004 3.49037 3.62677 2.63431 2.80952 2.36354 2.36602 2.58293 2.80783 2.66046 1.93783 2.68631 2.63756 1.93576 2.59757 2.59268 2.56600 2.58130 2.58845 2.58043 2.67009 2.64976 2.68525 2.83339 2.67008 2.06709 2.66404 2.06846 2.67079 2.06801 2.06865 2.84031 2.08100 2.08364 2.07856 2.08784 2.08594 2.07785 2.07653 2.08343 2.08213 2.09072 1.87932 1.87009 1.80979 1.95811 1.83785 2.02596 2.03934 2.10832 1.95530 2.15203 2.23203 2.06634 1.97739 2.00414 1.98681 2.00102 2.14840 1.97395 2.15677 2.03806 2.21207 2.03299 2.06546 2.08922 2.12846 2.11203 2.05653 2.11463 2.09367 2.08565 2.10381 2.09980 2.08788 2.09550 2.16164 1.95568 2.16412 2.16408 2.20554 1.91300 1.98692 2.09956 2.19640 2.17274 2.06266 2.04775 2.06728 2.01117 2.20474 1.92344 1.87798 1.84696 1.92886 1.93977 1.94417 1.91809 1.92136 1.92842 1.86258 1.91059 1.92169 1.81343 1.92236 1.92912 1.94361 1.95227 1.90204 -0.91020 2.60578 3.14063 0.37342 1.08088 -1.68633 -2.84387 0.20387 -0.51518 2.53256 1.44180 -1.79364 -0.21729 2.98571 0.55430 -1.54998 2.65303 0.01529 -3.12807 3.04892 -1.15086 0.95195 -0.14930 2.95804 2.57465 -0.60119 -0.35348 2.82338 2.64794 -0.45839 2.96536 -0.20134 -0.04201 3.07447 3.13035 0.01550 0.01207 -3.13860 3.13644 -0.03349 -3.11601 0.02756 -0.01715 3.13345 3.13929 -0.00422 3.00814 -0.12138 -0.02981 3.12386 -3.04306 0.08873 0.00416 3.13595 0.03222 -3.10809 -3.12018 0.02269 -0.64869 2.55441 2.50495 -0.57513 0.01982 -3.13355 -3.11174 0.01808 -0.00990 3.13432 3.13037 -0.00859 -0.01705 3.12191 3.13644 -0.00779 -2.03588 2.20065 0.07436 1.09729 -0.94936 -3.07566 -0.00009 0.00001 -0.00004 0.00006 0.00008 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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3.05998 3.49032 3.62716 2.63436 2.80960 2.36352 2.36604 2.58293 2.80782 2.66040 1.93782 2.68629 2.63756 1.93576 2.59757 2.59269 2.56601 2.58131 2.58844 2.58045 2.67004 2.64970 2.68526 2.83337 2.67010 2.06708 2.66405 2.06846 2.67078 2.06801 2.06865 2.84031 2.08101 2.08363 2.07853 2.08787 2.08591 2.07783 2.07652 2.08346 2.08210 2.09084 1.87935 1.86995 1.80968 1.95807 1.83802 2.02576 2.03951 2.10833 1.95529 2.15209 2.23199 2.06637 1.97737 2.00410 1.98681 2.00103 2.14823 1.97400 2.15686 2.03804 2.21206 2.03302 2.06538 2.08926 2.12850 2.11198 2.05655 2.11465 2.09369 2.08563 2.10380 2.09983 2.08787 2.09549 2.16161 1.95565 2.16418 2.16407 2.20547 1.91308 1.98694 2.09951 2.19643 2.17276 2.06263 2.04776 2.06732 2.01116 2.20471 1.92342 1.87815 1.84679 1.92876 1.93987 1.94419 1.91806 1.92139 1.92844 1.86254 1.91046 1.92184 1.81349 1.92214 1.92929 1.94347 1.95241 1.90204 -0.91030 2.60550 3.14044 0.37307 1.08072 -1.68666 -2.84329 0.20424 -0.51460 2.53293 1.44234 -1.79332 -0.21696 2.98612 0.55658 -1.54767 2.65531 0.01530 -3.12806 3.04534 -1.15467 0.94809 -0.14946 2.95788 2.57466 -0.60118 -0.35307 2.82379 2.64804 -0.45829 2.96500 -0.20174 -0.04207 3.07437 3.13043 0.01564 0.01209 -3.13870 3.13628 -0.03369 -3.11589 0.02769 -0.01723 3.13349 3.13930 -0.00422 3.00780 -0.12188 -0.02991 3.12360 -3.04278 0.08894 0.00422 3.13593 0.03229 -3.10810 -3.11997 0.02282 -0.64890 2.55428 2.50458 -0.57542 0.01985 -3.13355 -3.11164 0.01816 -0.00989 3.13433 3.13046 -0.00850 -0.01711 3.12184 3.13641 -0.00783 -2.03358 2.20300 0.07649 1.09948 -0.94712 -3.07363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.008044 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.991088e-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 R42 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 22 24 24 24 25 25 25 26 26 26 2 3 8 13 19 24 19 20 23 26 20 28 20 21 32 21 22 21 23 22 23 14 15 16 19 17 27 18 29 18 30 31 25 36 37 38 33 34 35 39 40 41 1.6133 1.6193 1.847 1.9192 1.394 1.4867 1.2507 1.252 1.3668 1.4858 1.4079 1.0255 1.4215 1.3957 1.0244 1.3746 1.372 1.3579 1.366 1.3698 1.3655 1.413 1.4022 1.421 1.4994 1.4129 1.0939 1.4098 1.0946 1.4133 1.0943 1.0947 1.503 1.1012 1.1026 1.0999 1.1048 1.1038 1.0996 1.0989 1.1025 1.1018 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 8 19 23 1 1 20 20 20 21 21 21 22 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 5 6 6 8 9 9 10 10 10 12 7 7 11 4 4 4 36 36 37 22 22 22 33 33 34 7 7 7 39 39 40 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 8 13 8 13 13 24 26 20 28 28 21 32 32 22 23 23 14 15 15 16 19 19 17 27 27 18 29 29 18 30 30 17 31 31 5 14 14 8 9 9 10 11 11 12 25 25 11 12 12 36 37 38 37 38 38 33 34 35 34 35 35 39 40 41 40 41 41 119.7897 107.6773 107.1482 103.6932 112.1916 105.3012 116.0792 116.8455 120.798 112.0302 123.3021 127.8856 118.3928 113.2961 114.8286 113.8356 114.6501 123.094 113.0988 123.5737 116.7722 126.7425 116.482 118.3423 119.7035 121.9518 121.0103 117.8303 121.1594 119.9585 119.4989 120.5392 120.3098 119.6267 120.0633 123.8527 112.0521 123.9948 123.9927 126.3679 109.6067 113.8419 120.296 125.8445 124.4889 118.1819 117.3273 118.4462 115.2314 126.3224 110.2053 107.6004 105.8228 110.5157 111.1406 111.3926 109.8987 110.0857 110.4905 106.718 109.4685 110.1049 103.9021 110.1429 110.5304 111.3606 111.8568 108.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 8 8 24 24 19 19 19 26 26 23 23 23 1 1 28 28 21 21 32 32 20 20 32 32 22 22 21 21 23 23 21 21 23 23 22 22 1 1 15 15 1 1 14 14 13 13 19 19 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 8 8 8 8 8 8 13 13 13 13 13 13 19 19 24 24 24 23 23 26 26 26 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 21 21 23 23 22 22 23 23 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 25 20 28 20 28 20 28 14 15 14 15 14 15 5 14 36 37 38 11 12 39 40 41 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 16 19 16 19 17 27 17 27 18 29 18 29 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31 33 34 35 33 34 -52.1506 149.2999 179.9451 21.3956 61.9301 -96.6194 -162.9419 11.6807 -29.5177 145.1048 82.6092 -102.7682 -12.45 171.0684 31.7592 -88.8071 152.0072 0.8758 -179.2249 174.69 -65.9391 54.5427 -8.5545 169.483 147.5167 -34.4459 -20.2531 161.7677 151.7155 -26.2637 169.9028 -11.536 -2.4069 176.1544 179.3557 0.8883 0.6917 -179.8284 179.7047 -1.9188 -178.5343 1.5788 -0.9829 179.5332 179.8683 -0.2416 172.3536 -6.9545 -1.7078 178.9841 -174.3545 5.0837 0.2383 179.6765 1.8461 -178.0807 -178.7733 1.2999 -37.1672 146.3571 143.5229 -32.9528 1.1354 -179.5392 -178.2895 1.0359 -0.5672 179.5833 179.3572 -0.4923 -0.9767 178.8721 179.705 -0.4462 -116.6474 126.0882 4.2604 62.87 -54.3944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 366.2446999999998 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7.534192 9.638325 7.947295 7.613016 11.128524 6.538236 2.530857 6.601655 4.357425 0.000000 5.786330 6.341198 6.589017 5.716297 4.972363 6.049241 8.716155 6.642015 7.898354 9.797170 7.872843 10.155796 3.879161 3.450337 3.439443 2.170604 2.178512 1.094685 4.653880 6.693068 8.461785 10.521757 8.857178 7.033754 11.987715 7.445838 4.361334 7.057617 2.517323 2.517794 0.000000 4.262285 4.776689 4.931833 4.799873 7.109331 3.233671 5.556642 2.469182 1.024359 2.378065 3.261966 4.589103 5.332343 5.993143 5.955862 7.160681 7.113053 7.649763 5.976613 2.110668 2.031813 3.743828 4.313488 5.265214 4.723156 5.885455 5.786001 2.461600 7.850826 7.774594 8.640460 0.000000 9.452160 9.608148 10.324334 9.768544 11.987614 7.158640 4.978463 7.716135 5.433729 3.170890 4.747018 2.774273 10.147849 10.776582 10.368744 11.623210 11.225111 11.828489 10.894968 6.729047 4.314719 2.147129 4.040608 10.150127 1.104839 6.346647 10.057378 7.780112 12.255267 11.571549 12.603746 5.406517 0.000000 9.530718 9.970971 10.289074 9.280165 11.417292 7.374904 4.916186 7.718506 5.492801 3.227291 4.739950 2.718705 10.062664 10.468002 10.431663 11.260376 11.200154 11.600094 10.424461 6.832452 4.353108 2.148739 4.001299 9.536554 1.103830 6.301213 10.304084 7.601595 11.755045 11.646453 12.331548 5.471842 1.772216 0.000000 8.684933 9.043599 9.321721 8.717159 10.982713 6.866446 5.649951 6.874197 4.740583 2.543567 4.753671 3.372975 9.533253 10.055492 9.985593 11.027414 10.940260 11.433628 9.954534 6.149491 3.910099 2.150612 4.451910 8.887017 1.099550 6.882911 9.768934 6.735419 11.593771 11.443066 12.279257 4.440532 1.799848 1.806061 0.000000 5.003797 6.606416 4.222475 2.134010 2.388924 6.692628 9.670246 4.916599 6.367231 8.005303 7.804740 9.557532 4.944773 4.042040 6.311665 4.916613 6.881961 6.285784 2.566170 5.948069 7.341508 9.082882 8.917932 1.101220 10.032917 9.351787 7.061891 4.160896 4.717606 7.972684 7.045192 6.288797 11.008882 10.279564 9.743594 0.000000 3.985257 5.483845 2.870144 2.101785 3.204071 6.124447 9.683200 3.980981 5.695957 7.485468 7.562740 9.358685 4.591261 4.158707 5.985058 5.377844 6.871834 6.612844 2.921790 5.252211 6.881174 8.716197 8.776579 1.102615 9.625674 9.439192 6.511170 3.202828 5.508394 7.937573 7.539002 5.434419 10.529746 10.044360 9.216520 1.810946 0.000000 4.572095 6.112902 4.014077 2.076531 3.729814 5.775173 8.510344 3.867228 4.919343 6.365611 6.521605 8.083318 4.955863 4.463677 6.288090 5.572440 7.093288 6.787283 3.284065 4.809718 5.864940 7.470106 7.597022 1.099927 8.332677 8.417832 6.841472 2.927086 5.650546 8.138978 7.665179 4.700560 9.313084 8.613510 7.980570 1.815552 1.819436 0.000000 8.257465 8.382241 9.689927 8.584106 9.896844 5.337948 2.049330 7.331919 6.019591 5.937443 3.759029 4.355011 7.579947 8.040620 7.089854 8.031904 7.066641 7.562735 8.883918 6.044283 5.109127 5.556675 3.289164 9.736352 6.809291 1.098853 7.031227 7.848313 8.638590 6.962783 7.841987 6.975890 6.973613 6.938052 7.687853 10.282392 10.450513 9.421357 0.000000 6.857558 7.252328 8.181882 6.839797 8.178624 4.166244 2.133413 5.873885 4.747370 5.039658 2.730202 4.037995 6.142637 6.465208 5.896624 6.549329 5.969708 6.309566 7.179448 4.708470 4.027693 4.971488 2.773680 7.960889 6.362810 1.102502 6.015827 6.283714 7.110788 6.122025 6.708037 5.714729 6.793896 6.508610 7.077925 8.479306 8.717218 7.650381 1.818111 0.000000 6.658383 6.651655 8.146221 7.416518 8.898933 3.637713 2.137755 5.772680 4.566881 4.906722 2.590138 3.984215 6.197598 6.881872 5.698397 7.092913 5.942730 6.658138 7.780145 4.440963 3.867592 4.883559 2.699916 8.619948 6.293118 1.101814 5.489434 6.408787 7.856443 5.907865 7.144038 5.552426 6.491231 6.685723 7.006525 9.290247 9.204119 8.363152 1.822897 1.794334 0.000000 0.2938834 0.0999423 0.0912207 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 14589 LenP2D= 43920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 283 283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1662.90464923162 -1662.22144177755 0.683207454073 -1663.40178567183 -1.180343894285 -1663.52234838761 -0.120562715774 -1663.73311502966 -0.210766642050 -1663.76450863445 -0.031393604792 -1663.77078103256 -0.006272398112 -1663.77127076263 -0.000489730066 -1663.77140453811 -0.000133775481 -1663.77141158467 -0.000007046564 -1663.77135762957 0.000053955104 -1663.77135757132 0.000000058246 -1663.77135754712 0.000000024197 -1663.77136231610 -0.000004768978 -1663.77136252780 -0.000000211699 -1663.77136253916 -0.000000011363 -1663.77136253931 -0.000000000142 -1663.77136253937 -0.000000000062 -1663.77136253933 0.000000000038 -1663.77136254 19 1.659832988297e+03 -9.107179522498e+03 3.182481730407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. -5.94061205e-01 6.64610016e-01 -1.98611698e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 8 7 7 7 7 7 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 -0.052158478 -0.023571951 -0.081497328 -0.023526826 -0.114522231 0.112931906 0.101976763 0.130541117 0.031461209 -0.022078441 -0.015139883 -0.006855948 0.015134763 0.015432832 -0.002872618 0.001173734 -0.037482008 -0.003138543 -0.026508812 0.025529175 -0.007296708 -0.053998570 0.039065289 -0.012544126 -0.017311430 0.017336986 -0.004440704 0.012274773 0.016406740 0.004672535 0.002716578 -0.007349043 0.000661546 -0.013457091 -0.009919225 -0.005246296 0.005746734 -0.031996550 -0.038894603 -0.003036530 -0.005928811 -0.002185691 -0.002328259 -0.009337832 0.009046215 0.002814478 -0.000424679 -0.009501447 0.000979632 -0.007984287 -0.001812601 0.002662061 -0.004919040 -0.008004082 0.013228825 0.010569331 0.004783162 0.023251046 0.011521847 0.009350299 0.047416013 -0.007023370 0.014807846 -0.028371425 0.026392129 -0.005723395 -0.004336682 -0.032572123 -0.003697118 -0.003928716 0.022554076 -0.001194737 -0.002852314 0.006447118 0.003852847 0.018752051 -0.026382828 0.004642056 -0.002890205 0.001806787 0.007467722 0.006081657 -0.002836078 0.003401860 0.000868729 0.004890257 -0.002658066 -0.000483238 -0.005564447 0.000530022 0.001351676 -0.002348072 -0.005472600 -0.004771957 0.006631332 -0.000704175 -0.006045145 -0.002895630 -0.001125527 -0.003606214 0.000361737 -0.006745894 0.003731986 0.002964190 0.000616218 0.005696452 0.004980936 -0.000820497 0.005867880 0.005042473 0.004784329 -0.005587238 -0.003247349 -0.002597485 -0.008003116 -0.001632795 -0.002675338 0.007120961 0.002392038 0.001230938 0.006433894 0.002211843 0.003464818 0.130541117 0.026532905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1663.86295644418 -1663.86297323627 -0.000016792090 -1663.86297241259 0.000000823682 -1663.86297330422 -0.000000891626 -1663.86297333123 -0.000000027007 -1663.86297334207 -0.000000010844 -1663.86297334258 -0.000000000510 -1663.86297334267 -0.000000000088 -1663.86297334273 -0.000000000063 -1663.86297334 9 1.657279602602e+03 -8.921122285433e+03 3.091601552972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 0.74105 1.22736 0.97814 1.00475 1.14441 0.58375 1.79485 1.79732 1.79770 0.21012 0.20811 0.20870 0.66519 0.71378 0.71178 0.44651 0.33063 0.41572 1.13288 0.85883 0.98470 1.01584 1.20688 1.10709 0.94679 0.47627 0.41535 0.33938 1.13287 0.85887 0.98045 1.01985 1.07966 0.93720 1.24624 0.42095 0.34792 0.49581 1.13239 0.85931 0.94836 0.89718 1.15751 1.00248 1.25792 0.37401 0.20022 0.46510 1.13255 0.85913 0.97784 0.86307 1.08215 1.26618 1.02278 0.29340 0.41303 0.31865 1.13254 0.85914 0.97853 0.85670 1.30910 1.03055 1.03690 0.42368 0.20441 0.37346 1.13237 0.85930 0.95550 0.87499 1.16389 1.03607 1.22423 0.33758 0.20967 0.40923 1.15936 0.83093 0.82186 0.83213 0.89315 0.98574 1.16438 0.22229 0.26102 0.48966 1.15913 0.83114 0.82730 0.72007 0.96856 1.02083 1.13947 0.12367 0.20866 0.41442 1.15975 0.83031 0.88768 0.73911 0.91588 1.06989 0.94888 -0.04945 0.29955 0.31270 1.15967 0.83036 0.88489 0.72177 1.05000 0.99659 0.91239 0.14209 0.12976 0.22969 1.15976 0.83028 0.89092 0.74384 1.09170 0.92247 0.91862 0.23103 -0.01927 0.24317 1.17448 0.81369 0.74700 0.63481 0.83835 0.87278 0.83937 0.21876 0.03908 -0.01751 1.17433 0.81386 0.75506 0.45932 0.82212 0.90442 0.88607 0.11795 -0.04231 -0.19877 1.17440 0.81400 0.76150 0.53841 0.77553 0.89589 0.93970 0.17747 -0.06266 0.18151 1.17441 0.81399 0.75798 0.56420 0.77795 0.91572 0.90859 0.19993 0.02960 0.19331 1.17443 0.81412 0.75977 0.53929 0.77254 0.94752 0.87782 0.18109 0.14871 0.01110 1.17443 0.81413 0.75943 0.53024 0.77734 0.93018 0.89472 0.19948 0.05094 0.08195 1.17459 0.81381 0.80181 0.25634 0.79200 0.88177 0.77870 0.08411 0.07412 0.16246 1.17449 0.81442 0.79452 0.12832 0.83606 0.86749 0.78182 0.07508 0.03618 0.14194 1.17440 0.81430 0.78599 0.22250 0.86261 0.87163 0.80736 0.03382 0.18274 0.15990 1.17455 0.81412 0.79020 0.32352 0.89753 0.85742 0.74814 0.06054 0.08098 0.19367 1.17440 0.81424 0.79125 0.23761 0.89572 0.82556 0.79728 0.22346 0.03353 0.15169 1.17436 0.81430 0.75026 0.69098 0.98214 0.65692 0.99209 0.19188 0.05389 0.20834 1.17417 0.81430 0.72762 0.70868 0.89537 0.91224 0.93710 0.16601 0.19090 0.21190 1.17438 0.81428 0.75423 0.67808 0.79675 0.84848 0.98083 0.10082 0.15324 0.20216 0.50208 0.18680 0.47880 0.16285 0.50929 0.21265 0.51288 0.23581 0.51332 0.24021 0.48316 0.16801 0.50314 0.24844 0.50375 0.24999 0.50750 0.24820 0.50591 0.22816 0.50749 0.22402 0.51307 0.26272 0.51305 0.25299 0.51041 0.24999 0.50804 0.23380 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 40 41 S O O O O O O N N N N N 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 1.020112 -0.484004 -0.519818 -0.294478 -0.228786 -0.205000 -0.202830 -0.660526 -0.413258 -0.114288 -0.057212 -0.012517 -0.160820 0.307970 -0.195753 -0.335682 -0.226387 -0.212828 0.180281 0.349677 0.084760 0.059330 0.055266 -0.515156 -0.738276 -0.503251 0.311123 0.358350 0.278056 0.251317 0.246472 0.348829 0.248427 0.246258 0.244301 0.265928 0.268486 0.224212 0.233958 0.239594 0.258160 0.00000 -6.75653377e-02 1.67470670e-02 -1.58734327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1717 0.0426 -4.0346 4.0385 -180.8777 -130.1688 -168.2766 -20.7514 -14.3993 4.2245 -21.1033 29.6056 -8.5022 -20.7514 -14.3993 4.2245 -45.5169 -58.7330 -62.7349 13.8008 -24.1811 16.6307 -36.2805 -30.1949 -38.5550 9.9393 -12201.4616 -2426.2514 -1857.4639 -758.8575 -96.8255 24.2847 -181.9529 66.9056 -149.9212 -2211.7295 -2292.9990 -732.8994 -4.4192 17.2798 -80.1472 0 -1663.8629733 6.288E-9 2.487E-5 -15.6898148,22.0110178,-6.321203,-15.42819,-10.7055267,3.1407815 C01 [X(C14H15N5O6S1)] -0.0675653 0.0167471 -1.5873433 @ -0.000068934 0.000004531 0.000120545 0.000010105 0.000043330 -0.000084761 0.000005318 0.000014395 -0.000011173 -0.000088170 0.000014415 0.000023321 -0.000036396 -0.000001497 0.000024041 -0.000005495 -0.000017282 -0.000004177 0.000000384 0.000015051 -0.000012254 0.000021697 -0.000018773 0.000014580 -0.000006499 -0.000011855 -0.000001533 -0.000010335 0.000018339 0.000007052 0.000005262 0.000013864 0.000008437 -0.000001573 0.000011609 0.000005356 0.000028466 -0.000059285 -0.000061820 -0.000019412 0.000032617 0.000031268 -0.000008281 0.000010384 0.000008869 0.000011013 -0.000004246 -0.000012555 0.000005345 0.000001854 -0.000010396 -0.000004576 0.000001167 0.000005286 0.000109903 -0.000053178 -0.000054581 0.000012878 0.000034391 0.000004129 0.000009168 -0.000017318 -0.000002384 0.000003025 -0.000015615 0.000000608 -0.000004117 -0.000015293 0.000007597 0.000007876 0.000024294 -0.000009561 0.000007466 0.000012462 0.000004758 0.000004778 -0.000025149 0.000011436 0.000001160 0.000001813 -0.000000603 0.000010541 -0.000004684 -0.000007438 -0.000001133 -0.000001311 0.000000074 0.000000829 0.000000428 0.000000281 -0.000000259 -0.000000616 0.000000931 0.000001716 0.000002505 -0.000002501 -0.000002917 -0.000001453 -0.000000578 -0.000006251 -0.000005040 0.000001850 -0.000000397 -0.000005152 -0.000001268 0.000001953 -0.000000900 -0.000000560 0.000004908 0.000005366 -0.000008338 0.000000401 -0.000008282 0.000006153 0.000000533 0.000001319 0.000004525 -0.000003785 -0.000001492 -0.000002397 0.000003805 0.000004287 -0.000002224 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s9;s25;s25;s25;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000052999 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H15N5O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2446999999998 0 1 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s9;s25;s25;s25;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-310.inp" -scrdir="/scratch/" chk=000052999-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 000052999 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 32 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 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 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| 0.000177 0.000045 0.089541 0.027094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2508.3781465173 298 696 298 99 99 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 41 41 41 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 0 0 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s9;s25;s25;s25;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613336 0.000000 1.619302 2.796576 0.000000 3.075824 4.683596 2.835159 0.000000 4.497729 5.963370 4.023475 2.334551 0.000000 3.108324 3.199322 4.604535 4.615566 6.364275 0.000000 7.826308 8.043083 9.136776 8.057596 9.744904 4.862522 0.000000 1.847027 2.797155 2.729408 3.007768 5.109603 2.349611 6.525359 0.000000 4.062049 4.537690 5.011921 4.679357 6.902004 2.387285 4.731438 2.312128 0.000000 6.376893 6.749108 7.227360 6.630501 8.868799 4.344255 4.084829 4.595861 2.321325 0.000000 5.726700 6.047743 6.947539 6.105814 8.045395 2.955003 2.347922 4.263277 2.388316 2.432954 0.000000 7.985715 8.267048 9.072581 8.133208 10.151638 5.312970 2.307385 6.352223 4.121431 2.426280 2.437236 0.000000 1.919204 2.848168 2.941619 2.974104 3.684790 3.292651 7.569557 2.994288 4.830105 7.076275 5.820573 8.225465 0.000000 2.939572 4.158480 3.386094 2.400181 2.430938 4.331542 8.075416 3.759391 5.532032 7.670707 6.430241 8.760252 1.412954 0.000000 2.785858 2.969637 4.071357 4.335094 4.876586 3.241692 7.373830 3.820386 5.303314 7.459819 5.888970 8.324232 1.402190 2.480696 0.000000 4.225380 5.219640 4.747343 3.603629 2.915736 5.147506 8.395516 5.037730 6.581591 8.609791 7.075365 9.392732 2.413373 1.420971 2.830459 0.000000 4.125288 4.351514 5.259357 5.082180 5.121833 4.268116 7.704419 5.074172 6.374495 8.401737 6.568951 8.965635 2.417368 2.855120 1.412945 2.448661 0.000000 4.693185 5.300863 5.529911 4.786832 4.308943 5.121759 8.218356 5.579452 6.947157 8.938641 7.135931 9.485092 2.784514 2.463867 2.447106 1.409752 1.413322 0.000000 3.386516 4.888939 3.197599 1.394017 1.250731 5.120549 8.667934 3.912400 5.717568 7.754891 6.890813 9.057481 2.603696 1.499366 3.890318 2.483416 4.351374 3.798996 0.000000 2.838375 3.300607 4.056148 3.989000 6.036120 1.252045 5.201397 1.407853 1.421534 3.686953 2.963096 5.154383 3.497714 4.369860 3.907237 5.420248 5.044601 5.702661 4.797346 0.000000 5.338682 5.719496 6.369743 5.739009 7.892982 3.045136 3.543248 3.649085 1.395737 1.374576 1.357870 2.727408 5.844034 6.482519 6.144860 7.360247 7.045867 7.610080 6.731861 2.530937 0.000000 7.611247 7.936739 8.534565 7.757940 9.923572 5.281101 3.536194 5.862120 3.561430 1.371986 2.749690 1.369751 8.138690 8.692807 8.409336 9.505297 9.224581 9.747255 8.830319 4.831303 2.314217 0.000000 7.092231 7.364843 8.301613 7.336305 9.235223 4.257250 1.366826 5.606359 3.585781 2.718464 1.365965 1.365504 7.125355 7.676497 7.120031 8.216608 7.679326 8.215170 8.121420 4.317216 2.282274 2.302394 0.000000 4.144385 5.734194 3.401232 1.486733 2.772115 5.832345 9.013764 3.906460 5.397615 7.105358 7.015584 8.792735 4.390779 3.767727 5.777028 4.880674 6.536265 6.158460 2.444561 4.999613 6.452553 8.250365 8.176846 0.000000 8.840143 9.162438 9.630801 8.893734 11.103799 6.693861 4.762081 7.047514 4.788842 2.467634 4.252663 2.454702 9.505876 10.033356 9.841795 10.897166 10.697574 11.202310 10.051266 6.143712 3.699654 1.503028 3.681108 9.206465 0.000000 7.289691 7.471819 8.694836 7.625981 9.074725 4.352008 1.485837 6.274879 4.925174 4.959111 2.691421 3.663591 6.738010 7.236178 6.364827 7.377579 6.510196 7.032627 8.017362 4.980100 4.048336 4.733250 2.431083 8.754096 6.086222 0.000000 2.819996 2.410473 4.271586 5.011451 5.811303 2.935303 7.259522 3.812849 5.142366 7.262015 5.754283 8.148181 2.163953 3.457523 1.093859 3.923776 2.197448 3.451052 4.766112 3.743914 5.973756 8.211937 6.974254 6.406707 9.626616 6.302447 0.000000 2.425686 3.631282 2.726184 2.509623 4.781505 3.232151 6.911091 1.025453 2.574303 4.640895 4.635185 6.538583 3.497644 3.924205 4.545501 5.253063 5.717242 6.012091 3.680821 2.149170 3.879618 5.930934 5.917460 3.103516 7.007063 6.775671 4.695105 0.000000 5.093082 6.209298 5.380491 3.864578 2.602545 6.083291 9.014351 5.810918 7.313386 9.253177 7.773585 10.000942 3.400888 2.160911 3.924811 1.094583 3.447379 2.186862 2.627467 6.254664 8.054628 10.116872 8.859639 4.926283 11.472315 8.022391 5.017854 5.871206 0.000000 4.953233 4.885914 6.179857 6.149855 6.193714 4.718141 7.828207 5.871039 6.978741 8.903373 6.931016 9.269627 3.410614 3.949432 2.171813 3.442498 1.094346 2.183317 5.445392 5.668519 7.534192 9.638325 7.947295 7.613016 11.128524 6.538237 2.530857 6.601655 4.357425 0.000000 5.786330 6.341199 6.589016 5.716296 4.972363 6.049241 8.716155 6.642016 7.898354 9.797170 7.872843 10.155797 3.879161 3.450337 3.439443 2.170604 2.178513 1.094685 4.653880 6.693068 8.461785 10.521758 8.857178 7.033754 11.987715 7.445839 4.361335 7.057617 2.517322 2.517795 0.000000 4.262284 4.776689 4.931833 4.799872 7.109330 3.233671 5.556643 2.469182 1.024359 2.378065 3.261967 4.589104 5.332343 5.993143 5.955862 7.160680 7.113053 7.649763 5.976613 2.110668 2.031813 3.743828 4.313489 5.265214 4.723157 5.885456 5.786001 2.461600 7.850827 7.774594 8.640460 0.000000 9.452160 9.608148 10.324334 9.768544 11.987614 7.158639 4.978463 7.716135 5.433729 3.170890 4.747018 2.774272 10.147848 10.776582 10.368745 11.623209 11.225111 11.828488 10.894968 6.729047 4.314719 2.147129 4.040608 10.150127 1.104839 6.346646 10.057378 7.780112 12.255267 11.571549 12.603746 5.406518 0.000000 9.530718 9.970971 10.289074 9.280165 11.417292 7.374904 4.916186 7.718506 5.492801 3.227291 4.739950 2.718705 10.062664 10.468002 10.431663 11.260376 11.200154 11.600094 10.424461 6.832452 4.353108 2.148739 4.001299 9.536554 1.103830 6.301213 10.304084 7.601595 11.755045 11.646453 12.331548 5.471842 1.772216 0.000000 8.684933 9.043599 9.321722 8.717159 10.982712 6.866445 5.649951 6.874197 4.740583 2.543567 4.753671 3.372975 9.533253 10.055493 9.985593 11.027413 10.940260 11.433628 9.954534 6.149491 3.910100 2.150612 4.451910 8.887017 1.099550 6.882910 9.768934 6.735419 11.593772 11.443066 12.279257 4.440532 1.799848 1.806061 0.000000 5.003797 6.606416 4.222475 2.134010 2.388923 6.692627 9.670245 4.916599 6.367230 8.005302 7.804739 9.557532 4.944773 4.042040 6.311665 4.916612 6.881961 6.285784 2.566169 5.948069 7.341508 9.082882 8.917932 1.101220 10.032917 9.351787 7.061891 4.160896 4.717606 7.972683 7.045191 6.288796 11.008882 10.279564 9.743594 0.000000 3.985257 5.483846 2.870144 2.101786 3.204070 6.124447 9.683199 3.980981 5.695956 7.485468 7.562740 9.358685 4.591261 4.158706 5.985058 5.377844 6.871834 6.612844 2.921789 5.252211 6.881174 8.716197 8.776579 1.102615 9.625674 9.439192 6.511170 3.202828 5.508394 7.937573 7.539001 5.434419 10.529746 10.044360 9.216520 1.810946 0.000000 4.572095 6.112902 4.014076 2.076531 3.729813 5.775173 8.510344 3.867227 4.919342 6.365610 6.521605 8.083319 4.955862 4.463676 6.288089 5.572439 7.093287 6.787283 3.284064 4.809718 5.864940 7.470107 7.597023 1.099927 8.332678 8.417832 6.841471 2.927086 5.650546 8.138978 7.665179 4.700559 9.313085 8.613510 7.980570 1.815552 1.819436 0.000000 8.257464 8.382242 9.689927 8.584105 9.896844 5.337948 2.049329 7.331919 6.019591 5.937443 3.759029 4.355011 7.579947 8.040620 7.089855 8.031904 7.066642 7.562735 8.883918 6.044283 5.109127 5.556674 3.289163 9.736352 6.809291 1.098853 7.031228 7.848312 8.638591 6.962784 7.841988 6.975890 6.973612 6.938052 7.687852 10.282392 10.450513 9.421357 0.000000 6.857558 7.252328 8.181882 6.839797 8.178625 4.166244 2.133412 5.873885 4.747370 5.039658 2.730202 4.037995 6.142637 6.465209 5.896625 6.549329 5.969709 6.309566 7.179448 4.708471 4.027693 4.971488 2.773679 7.960889 6.362809 1.102502 6.015828 6.283714 7.110789 6.122025 6.708038 5.714729 6.793896 6.508609 7.077925 8.479306 8.717218 7.650381 1.818110 0.000000 6.658383 6.651655 8.146221 7.416518 8.898933 3.637713 2.137754 5.772680 4.566881 4.906722 2.590137 3.984215 6.197598 6.881873 5.698398 7.092913 5.942731 6.658138 7.780145 4.440963 3.867591 4.883558 2.699915 8.619948 6.293118 1.101814 5.489435 6.408786 7.856444 5.907865 7.144039 5.552426 6.491230 6.685722 7.006525 9.290246 9.204119 8.363152 1.822898 1.794334 0.000000 C14H15N5O6S 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 0 0 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s9;s25;s25;s25;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2938834 0.0999423 0.0912207 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= 18145 NPrTT= 93255 LenC2= 14589 LenP2D= 43920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 283 283 283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1662.97203015933 -1661.77894322702 1.193086932311 -1662.86421741148 -1.085274184465 -1660.93117245300 1.933044958478 -1663.80726804250 -2.876095589492 -1663.78440098323 0.022867059267 -1663.78029860240 0.004102380825 -1663.86219660129 -0.081897998891 -1663.86282596705 -0.000629365753 -1663.86308860467 -0.000262637626 -1663.86311378592 -0.000025181245 -1663.86304681124 0.000066974684 -1663.86304698309 -0.000000171850 -1663.86304636046 0.000000622623 -1663.86304935790 -0.000002997438 -1663.86304995730 -0.000000599404 -1663.86304998796 -0.000000030653 -1663.86304999008 -0.000000002125 -1663.86304999016 -0.000000000073 -1663.86304999018 -0.000000000021 -1663.86304999020 -0.000000000021 -1663.86304999 21 1.657279211296e+03 -8.921121357219e+03 3.091600949416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 402653184 MDV= 402469819 LenX= 402469819 LenY= 402380574 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652472 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= 680000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.82D+02 8.46D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.86D+02 2.57D+00. 123 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.47D+00 1.06D-01. 123 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.11D-03 2.26D-03. 108 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.27D-07 4.41D-05. 24 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.51D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 4.45D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 627 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.807 -18.491 269.271 5.355 1.168 178.155 458.389 2.255 568.548 33.434 22.224 376.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6353.500S 2017-05-18T04:20:40.000+02:00 -88.33281 -18.83356 -18.81784 -18.78637 -18.78637 -18.78565 -18.76748 -14.06892 -14.06248 -14.02429 -14.02131 -14.01548 -10.06777 -10.05915 -10.04198 -10.03871 -10.00116 -9.98832 -9.97390 -9.96717 -9.95339 -9.95062 -9.95058 -9.94942 -9.94816 -9.90227 -7.92253 -5.94204 -5.94148 -5.93959 -1.03362 -1.01511 -1.00894 -0.99107 -0.95700 -0.95610 -0.90519 -0.89698 -0.85886 -0.84346 -0.83064 -0.81899 -0.74222 -0.73387 -0.69885 -0.68380 -0.67445 -0.66418 -0.63530 -0.60454 -0.59572 -0.58113 -0.56609 -0.54962 -0.54264 -0.52141 -0.51013 -0.50372 -0.48643 -0.47122 -0.46562 -0.45476 -0.44826 -0.44772 -0.44222 -0.42573 -0.42180 -0.41662 -0.41284 -0.40240 -0.39999 -0.39880 -0.38902 -0.38618 -0.37974 -0.37385 -0.36578 -0.35846 -0.35689 -0.35261 -0.34319 -0.33022 -0.32687 -0.30957 -0.29943 -0.29108 -0.28295 -0.27702 -0.27274 -0.26950 -0.26364 -0.26193 -0.25770 -0.25443 -0.25217 -0.24651 -0.24081 -0.23358 -0.22119 -0.11831 -0.11059 -0.08893 -0.08878 -0.07477 -0.04682 -0.03850 -0.03260 -0.01307 -0.00619 0.01919 0.03619 0.04277 0.05412 0.06604 0.07074 0.09205 0.09376 0.09990 0.10068 0.11036 0.11674 0.12557 0.13204 0.13310 0.14074 0.14561 0.15429 0.15693 0.16400 0.16960 0.17125 0.17545 0.17845 0.18403 0.19296 0.20213 0.20390 0.20575 0.20880 0.21368 0.22345 0.23154 0.23707 0.24364 0.24746 0.25345 0.25442 0.25668 0.26438 0.26925 0.27160 0.27484 0.28102 0.28446 0.28907 0.29321 0.29642 0.30374 0.31275 0.32207 0.33234 0.33435 0.34264 0.34603 0.34785 0.35081 0.35849 0.35914 0.36648 0.38391 0.39150 0.39308 0.39500 0.40332 0.41179 0.41231 0.41657 0.42249 0.42949 0.43781 0.45055 0.45482 0.46577 0.47171 0.48887 0.49013 0.50868 0.52134 0.52738 0.54217 0.55413 0.55981 0.56612 0.57340 0.57854 0.58678 0.59132 0.60474 0.61701 0.62228 0.63778 0.63855 0.64548 0.66224 0.67516 0.68534 0.68740 0.69216 0.71817 0.72088 0.72771 0.73228 0.75281 0.75927 0.77086 0.77896 0.78420 0.79402 0.80060 0.81923 0.83045 0.83419 0.84257 0.85322 0.85748 0.86744 0.88007 0.89161 0.89613 0.90391 0.91918 0.93662 0.94803 0.96333 0.97391 0.99014 1.00528 1.00813 1.04833 1.05292 1.05435 1.05728 1.06588 1.07705 1.08282 1.09268 1.10596 1.12293 1.12687 1.15667 1.16521 1.20072 1.20292 1.20770 1.25844 1.26940 1.29201 1.31749 1.36392 1.40743 1.42329 1.45184 1.46006 1.57807 1.61221 1.68118 1.71120 1.71515 5.05532 5.07204 5.13403 7.37826 22.23565 22.34473 22.40055 22.41962 22.43104 22.46792 22.49405 22.51080 22.53853 22.55112 22.62183 22.63440 22.65705 22.74516 31.42361 31.45263 31.47595 31.51478 31.52942 41.41720 41.43773 41.46724 41.50863 41.52798 41.53204 191.61783 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 40 41 S O O O O O O N N N N N 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 1.020150 -0.483924 -0.519876 -0.294534 -0.228824 -0.204868 -0.202818 -0.660507 -0.413219 -0.114217 -0.057157 -0.012471 -0.160956 0.307780 -0.195494 -0.335723 -0.226370 -0.212815 0.180372 0.349446 0.084725 0.059230 0.055238 -0.515175 -0.738289 -0.503250 0.311133 0.358357 0.278065 0.251314 0.246455 0.348826 0.248446 0.246271 0.244310 0.265944 0.268497 0.224225 0.233961 0.239589 0.258155 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 25 26 S O O O O O O N N N N N C C C C C C C C C C C C C C 1.020150 -0.483924 -0.519876 -0.294534 -0.228824 -0.204868 -0.202818 -0.302150 -0.064393 -0.114217 -0.057157 -0.012471 -0.160956 0.307780 0.115638 -0.057658 0.024944 0.033640 0.180372 0.349446 0.084725 0.059230 0.055238 0.243490 0.000738 0.228456 0.00000 1.59198323e-02 4.17222413e-01 -1.53301231e+00 2.78806638e+02 -1.84909249e+01 2.69270560e+02 5.35468277e+00 1.16817982e+00 1.78154513e+02 -4.9345 -0.0015 -0.0009 -0.0005 2.9845 4.2869 13.4292 17.5069 27.6567 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 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|A|A|A|A|A|A 13.3019 17.4965 27.6507 38.6260 48.9627 56.6267 62.7884 70.8211 73.0415 91.8346 102.4768 108.8045 116.9609 123.5456 132.0958 158.1924 172.9839 186.3608 212.7216 214.7746 223.6214 229.0754 230.2082 253.1674 269.6166 285.2216 303.7406 324.2695 327.6465 356.8161 377.8254 384.3436 427.1537 452.5094 484.1514 496.9621 526.3347 543.6001 569.0752 603.0941 608.3923 627.6750 655.8756 670.3692 674.1954 676.8144 724.8383 737.0070 743.4104 767.5765 772.5495 788.1368 807.1949 823.2795 892.7692 897.0118 901.1662 908.3461 944.9964 965.8623 979.6207 981.7775 987.1847 1007.9186 1030.5194 1044.4831 1052.3215 1078.0932 1082.7373 1113.9855 1115.3937 1121.6141 1128.6330 1155.7549 1162.1235 1178.7966 1209.0054 1244.8660 1271.6339 1277.0805 1311.1201 1357.5382 1373.2044 1376.6465 1396.5240 1410.7224 1423.5522 1437.8995 1449.0744 1452.0133 1453.9483 1454.2364 1459.3015 1459.4604 1475.5535 1481.7887 1497.2981 1520.9055 1563.1096 1604.1325 1632.8237 1647.0010 3002.8194 3008.6638 3010.3527 3086.0758 3116.4956 3123.4875 3136.3743 3142.1257 3146.9652 3153.3235 3159.9507 3170.0963 3180.4061 3520.8795 3527.0710 5.1852 6.6546 4.9552 6.2794 1.1001 3.3506 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