Gaussian 09 GINC-KIMIK2067 CBGUSER 000260084 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.32689999999974 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6701.inp" -scrdir="/scratch/" chk=000260084.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260084 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 11 11 11 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 8 13 13 14 24 10 25 38 25 9 10 13 10 12 16 17 12 14 15 26 18 19 27 21 28 22 29 20 30 20 31 32 23 33 23 34 35 25 36 37 1.753 1.7875 1.6131 1.3908 1.445 1.2045 1.3689 0.9982 1.2058 1.4571 1.456 1.3888 1.4811 1.3407 1.4031 1.403 1.4579 1.4154 1.4125 1.106 1.4022 1.3911 1.0925 1.3972 1.0892 1.3972 1.0897 1.3924 1.0902 1.4028 1.0889 1.0916 1.3988 1.0896 1.399 1.0896 1.0887 1.5193 1.1057 1.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 25 9 9 10 1 1 10 7 7 16 4 4 7 12 12 14 8 8 11 1 1 2 3 3 11 11 11 19 9 9 21 9 9 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 3 3 3 25 25 36 5 5 6 1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 13 24 38 10 13 13 10 12 12 16 17 17 7 8 8 14 15 15 11 26 26 2 7 7 11 18 18 19 27 27 21 28 28 22 29 29 20 30 30 20 31 31 19 32 32 23 33 33 23 34 34 22 35 35 25 36 37 36 37 37 6 24 24 94.0617 119.3915 113.0844 120.9418 122.1583 116.8942 110.2224 125.8345 123.9335 118.9493 119.5638 121.4838 121.9114 128.296 109.7922 124.839 117.9487 117.2105 126.9635 118.1929 114.8194 123.1411 108.9632 127.886 113.7717 124.3286 121.8973 121.3702 119.0676 119.5593 118.815 120.6586 120.5224 118.7327 120.8859 120.3797 119.1067 121.1945 119.6515 119.9838 120.1287 119.886 120.4213 119.7026 119.8744 120.3779 119.5907 120.0314 120.4568 119.5557 119.9875 120.1314 119.9409 119.9277 110.9237 111.4752 101.3582 111.2662 111.2728 110.1625 121.0065 109.0187 129.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 24 24 14 14 14 38 38 10 10 13 13 9 9 13 13 9 9 10 10 1 1 12 12 1 1 10 10 7 7 17 17 7 7 16 16 14 14 15 15 12 12 15 15 12 12 14 14 3 3 11 11 11 11 27 27 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 16 16 33 33 17 17 34 34 3 3 36 36 37 37 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 8 8 13 13 14 14 24 24 24 25 25 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 10 12 2 7 11 18 25 36 37 6 24 16 17 16 17 4 8 4 8 1 2 1 2 4 7 4 7 11 26 11 26 21 28 21 28 22 29 22 29 8 26 8 26 3 18 3 18 19 27 19 27 20 30 20 30 20 31 20 31 23 33 23 33 23 34 23 34 19 32 19 32 18 32 18 32 22 35 22 35 21 35 21 35 5 6 5 6 5 6 -2.2726 176.6284 -179.8592 1.1979 -178.342 2.2027 -75.7833 48.8061 165.9885 -2.1474 -179.8027 57.7474 -121.6142 -121.3516 59.2868 -0.8728 178.9148 178.2719 -1.9405 179.3899 0.5115 0.2565 -178.622 -177.5183 2.7114 3.5555 -176.2148 -1.1258 -179.2369 177.6313 -0.4798 -179.609 -0.3307 -0.2601 179.0181 179.9049 -0.5717 0.56 -179.9167 31.2236 -150.6106 -149.2809 28.8849 0.2333 179.7035 -179.2656 0.2046 179.448 0.0708 -1.0176 179.6052 179.8946 2.4037 0.4817 -177.0092 1.1381 -179.3096 -179.4878 0.0646 -0.1791 179.8593 -179.4584 0.58 -0.4245 179.5802 -179.9503 0.0544 -0.38 -179.8975 177.1503 -2.3672 -0.4153 179.1014 -179.9688 -0.4521 0.3097 -179.733 -179.7288 0.2285 -0.0017 -179.959 179.9935 0.0362 -110.6037 72.017 124.6885 -52.6908 1.428 -175.9513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13774 LenP2D= 41921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00307 0.00589 0.00836 0.01069 0.01245 0.01431 0.01731 0.01786 0.01846 0.01909 0.02042 0.02057 0.02062 0.02085 0.02101 0.02105 0.02105 0.02109 0.02112 0.02114 0.02116 0.02121 0.02132 0.02144 0.02179 0.02234 0.02349 0.02917 0.03114 0.03798 0.04184 0.04516 0.06513 0.07411 0.11500 0.14968 0.15325 0.15847 0.15938 0.15995 0.16000 0.16001 0.16002 0.16025 0.16035 0.16192 0.16256 0.19307 0.21634 0.21987 0.21999 0.22279 0.22686 0.23414 0.23639 0.24059 0.24373 0.24509 0.24915 0.25085 0.25148 0.25319 0.25550 0.26128 0.26493 0.27304 0.28015 0.30965 0.31184 0.32292 0.32983 0.33164 0.33391 0.34539 0.34637 0.34840 0.34859 0.34875 0.34898 0.34947 0.34955 0.35011 0.36817 0.37046 0.37429 0.38756 0.40812 0.41458 0.41705 0.41775 0.43711 0.44913 0.45277 0.45565 0.45840 0.45955 0.46316 0.46597 0.47283 0.48028 0.48682 0.49680 0.51293 0.56396 0.74917 0.93995 1.01601 RFO step: Lambda=-1.88211873D-08. 1 2 0.00075480 0.00000039 0.00000018 0.00000004 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 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 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 3.44343 3.46696 3.18123 2.64615 2.73728 2.37808 2.64654 1.88103 2.34801 2.74531 2.71927 2.64583 2.82340 2.60036 2.66780 2.66867 2.75743 2.70810 2.70046 2.08409 2.66734 2.65707 2.07169 2.66805 2.06691 2.66701 2.06688 2.66765 2.06681 2.67183 2.06752 2.06950 2.67162 2.06946 2.67263 2.06952 2.07020 2.89366 2.09193 2.08377 1.60171 2.10513 1.91966 2.09328 2.14181 2.04807 1.91783 2.30929 2.05495 2.08204 2.08946 2.11155 2.14618 2.19732 1.93968 2.21083 2.03417 2.03811 2.38258 1.92707 1.97298 2.12472 1.91693 2.24148 2.00672 2.15678 2.11884 2.13461 2.05941 2.08911 2.08235 2.09440 2.10639 2.08243 2.09364 2.10711 2.09328 2.11140 2.07848 2.08288 2.09836 2.10195 2.09824 2.08427 2.10068 2.09867 2.08688 2.09763 2.09863 2.08709 2.09745 2.09271 2.09551 2.09496 1.96961 1.95945 1.83411 1.91749 1.89162 1.88686 2.16215 1.89231 2.22866 0.00759 -3.08095 3.10743 -0.02336 -3.11864 -0.02060 -1.32326 0.85525 2.90208 -0.02977 3.10094 1.03416 -2.09027 -2.09931 1.05944 -0.01925 3.11958 3.11465 -0.02971 -3.11450 0.03883 0.03502 -3.09484 -3.13482 0.00963 -0.03755 3.10691 -0.03429 3.06752 -3.11951 -0.01770 -3.12666 0.00513 -0.00245 3.12934 3.13100 -0.01539 0.00686 -3.13953 -0.24148 2.94064 2.91382 -0.18725 -0.05918 3.12492 3.06869 -0.03040 -3.12594 0.00386 0.02796 -3.12543 -3.08145 0.06873 0.01389 -3.11911 -0.00871 3.13144 -3.13831 0.00184 -0.00347 3.13907 -3.13519 0.00735 -0.00539 3.13791 3.14104 0.00116 0.00670 -3.13739 3.13987 -0.00422 -0.00930 3.13482 3.13373 -0.00533 0.00490 -3.13855 -3.13764 0.00209 -0.00043 -3.14017 3.13945 -0.00029 -3.09363 0.03654 0.98835 -2.16466 -1.06984 2.06034 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 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0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00007 0.00003 -0.00001 0.00001 -0.00008 0.00007 -0.00008 0.00006 0.00019 0.00017 0.00076 0.00100 -0.00040 -0.00044 -0.00044 -0.00005 0.00004 0.00093 0.00077 0.00089 0.00074 0.00015 0.00014 0.00018 0.00017 -0.00020 -0.00022 -0.00023 -0.00025 -0.00004 -0.00003 -0.00016 -0.00014 -0.00028 -0.00010 -0.00013 0.00004 -0.00004 -0.00005 0.00011 0.00011 0.00004 0.00002 -0.00012 -0.00013 0.00055 0.00037 0.00055 0.00037 0.00019 -0.00005 0.00019 -0.00004 -0.00005 0.00002 -0.00005 0.00001 -0.00019 -0.00011 0.00007 0.00015 0.00011 0.00005 0.00005 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00004 0.00003 0.00006 0.00005 -0.00001 0.00002 -0.00008 -0.00006 -0.00008 -0.00011 -0.00002 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00005 0.00001 0.00045 0.00054 0.00043 0.00053 0.00047 0.00056 3.44356 3.46700 3.18125 2.64614 2.73727 2.37811 2.64666 1.88103 2.34800 2.74532 2.71921 2.64584 2.82341 2.60037 2.66780 2.66865 2.75748 2.70808 2.70047 2.08408 2.66737 2.65708 2.07169 2.66806 2.06693 2.66702 2.06690 2.66765 2.06680 2.67185 2.06753 2.06950 2.67164 2.06947 2.67264 2.06953 2.07020 2.89366 2.09194 2.08376 1.60168 2.10522 1.91965 2.09330 2.14172 2.04814 1.91784 2.30927 2.05496 2.08203 2.08943 2.11159 2.14621 2.19732 1.93965 2.21085 2.03415 2.03811 2.38260 1.92708 1.97295 2.12485 1.91692 2.24136 2.00671 2.15679 2.11885 2.13460 2.05941 2.08911 2.08234 2.09437 2.10643 2.08242 2.09358 2.10717 2.09328 2.11136 2.07852 2.08289 2.09835 2.10194 2.09823 2.08430 2.10066 2.09865 2.08692 2.09761 2.09861 2.08712 2.09745 2.09274 2.09548 2.09496 1.96965 1.95949 1.83410 1.91741 1.89165 1.88685 2.16217 1.89223 2.22873 0.00751 -3.08089 3.10762 -0.02319 -3.11788 -0.01960 -1.32366 0.85481 2.90164 -0.02982 3.10098 1.03509 -2.08950 -2.09841 1.06018 -0.01910 3.11972 3.11483 -0.02954 -3.11469 0.03861 0.03479 -3.09509 -3.13487 0.00960 -0.03771 3.10676 -0.03456 3.06742 -3.11964 -0.01766 -3.12670 0.00509 -0.00234 3.12945 3.13104 -0.01537 0.00674 -3.13966 -0.24092 2.94101 2.91436 -0.18689 -0.05899 3.12488 3.06888 -0.03044 -3.12599 0.00387 0.02790 -3.12542 -3.08163 0.06862 0.01396 -3.11897 -0.00859 3.13150 -3.13826 0.00183 -0.00350 3.13903 -3.13522 0.00731 -0.00534 3.13794 3.14110 0.00120 0.00670 -3.13738 3.13979 -0.00428 -0.00939 3.13471 3.13371 -0.00538 0.00486 -3.13855 -3.13768 0.00210 -0.00039 -3.14017 3.13950 -0.00028 -3.09319 0.03708 0.98878 -2.16414 -1.06937 2.06090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.003498 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.753689e-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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 11 11 11 12 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 8 13 13 14 24 10 25 38 25 9 10 13 10 12 16 17 12 14 15 26 18 19 27 21 28 22 29 20 30 20 31 32 23 33 23 34 35 25 36 37 1.8222 1.8346 1.6834 1.4003 1.4485 1.2584 1.4005 0.9954 1.2425 1.4528 1.439 1.4001 1.4941 1.3761 1.4117 1.4122 1.4592 1.4331 1.429 1.1029 1.4115 1.4061 1.0963 1.4119 1.0938 1.4113 1.0937 1.4117 1.0937 1.4139 1.0941 1.0951 1.4138 1.0951 1.4143 1.0951 1.0955 1.5313 1.107 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 25 9 9 10 1 1 10 7 7 16 4 4 7 12 12 14 8 8 11 1 1 2 3 3 11 11 11 19 9 9 21 9 9 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 3 3 3 25 25 36 5 5 6 1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 13 24 38 10 13 13 10 12 12 16 17 17 7 8 8 14 15 15 11 26 26 2 7 7 11 18 18 19 27 27 21 28 28 22 29 29 20 30 30 20 31 31 19 32 32 23 33 33 23 34 34 22 35 35 25 36 37 36 37 37 6 24 24 91.7711 120.6151 109.9885 119.936 122.7165 117.3459 109.8837 132.3128 117.7401 119.2921 119.7175 120.983 122.9672 125.8973 111.1353 126.6714 116.5492 116.7751 136.5116 110.4133 113.0434 121.7374 109.8321 128.4271 114.9765 123.5746 121.4008 122.3041 117.9952 119.6973 119.3099 120.0003 120.6873 119.3144 119.9565 120.7285 119.9361 120.974 119.0881 119.3404 120.2269 120.4327 120.22 119.4199 120.3599 120.245 119.5695 120.1855 120.2429 119.5817 120.1753 119.9034 120.0639 120.0326 112.8503 112.2685 105.0867 109.8638 108.3821 108.1092 123.8823 108.4213 127.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 24 24 14 14 14 38 38 10 10 13 13 9 9 13 13 9 9 10 10 1 1 12 12 1 1 10 10 7 7 17 17 7 7 16 16 14 14 15 15 12 12 15 15 12 12 14 14 3 3 11 11 11 11 27 27 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 16 16 33 33 17 17 34 34 3 3 36 36 37 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 8 8 13 13 14 14 24 24 24 25 25 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 10 12 2 7 11 18 25 36 37 6 24 16 17 16 17 4 8 4 8 1 2 1 2 4 7 4 7 11 26 11 26 21 28 21 28 22 29 22 29 8 26 8 26 3 18 3 18 19 27 19 27 20 30 20 30 20 31 20 31 23 33 23 33 23 34 23 34 19 32 19 32 18 32 18 32 22 35 22 35 21 35 21 35 5 6 5 6 5 0.4349 -176.5255 178.0427 -1.3382 -178.6852 -1.1803 -75.8173 49.0023 166.2769 -1.7056 177.6708 59.2531 -119.7638 -120.2816 60.7015 -1.103 178.7385 178.4562 -1.7022 -178.4476 2.2245 2.0064 -177.3215 -179.6122 0.5519 -2.1515 178.0126 -1.9645 175.7559 -178.7347 -1.0143 -179.1444 0.294 -0.1402 179.2981 179.3932 -0.8818 0.3932 -179.8817 -13.8355 168.4862 166.9494 -10.7288 -3.3906 179.0449 175.8229 -1.7416 -179.1034 0.2209 1.6018 -179.0739 -176.5539 3.9379 0.7961 -178.7121 -0.4989 179.4185 -179.812 0.1053 -0.1988 179.8555 -179.6332 0.421 -0.3085 179.7891 179.9686 0.0663 0.384 -179.7594 179.9015 -0.2419 -0.5331 179.6117 179.5497 -0.3055 0.2809 -179.8255 -179.7736 0.12 -0.0246 -179.9182 179.8771 -0.0165 -177.2521 2.0937 56.6282 -124.026 -61.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.32689999999974 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1.05415 1.18531 0.43678 0.26280 0.42418 1.13246 0.85920 0.97686 0.82790 1.06578 1.25026 1.09289 0.21724 0.41148 0.35412 1.15923 0.83091 0.82312 0.74742 0.97449 1.07336 1.02889 0.19645 0.29184 0.14112 1.17426 0.81382 0.74240 0.63031 0.92544 0.87524 0.85510 0.08390 0.11558 -0.00131 1.17436 0.81406 0.76334 0.31506 0.78756 0.85068 0.94121 -0.15224 0.12493 -0.10663 1.17447 0.81388 0.79382 0.14253 0.89992 0.78610 0.83384 0.11740 0.13137 0.07531 1.17426 0.81388 0.75185 0.41499 0.90223 0.90808 0.83118 -0.08328 -0.11623 0.12622 1.17432 0.81389 0.74709 0.59680 0.90881 0.84099 0.87769 0.04678 0.14869 0.13032 1.17445 0.81404 0.78335 0.62975 0.88891 0.83789 0.86284 0.24988 0.20770 0.18163 1.17441 0.81377 0.77394 0.31902 0.91644 0.78639 0.84798 -0.02189 -0.02731 0.13705 1.17438 0.81399 0.75502 0.54538 0.91619 0.90647 0.79782 0.09899 0.13665 0.22759 1.17437 0.81402 0.75709 0.52587 0.94159 0.78105 0.90454 0.09551 0.20968 0.14799 1.17437 0.81403 0.75776 0.51431 0.92303 0.78506 0.91677 0.03141 0.22572 0.19878 1.17429 0.81404 0.75134 0.51020 0.89808 0.93804 0.81904 0.07382 0.08982 0.24631 1.17435 0.81413 0.75198 0.52703 0.90745 0.92113 0.80451 0.03798 0.13646 0.18443 1.17439 0.81407 0.75611 0.54036 0.93174 0.89762 0.78645 0.15349 0.00812 0.18671 1.17438 0.81412 0.75621 0.51506 0.91848 0.78773 0.91684 -0.02494 0.22368 0.13501 1.17438 0.81414 0.75648 0.51174 0.92761 0.78662 0.90897 0.04189 0.20651 0.07884 1.17439 0.81414 0.75700 0.52418 0.94567 0.77960 0.89317 0.14000 0.19852 0.01370 1.17432 0.81414 0.74627 0.64802 0.92645 0.80742 0.88754 0.16075 0.09877 0.11182 1.17458 0.81397 0.81451 0.18589 0.86541 0.80600 0.79909 0.10132 0.08472 0.14301 0.50460 0.22943 0.51698 0.23552 0.51544 0.22844 0.51457 0.21620 0.51282 0.22300 0.51792 0.24415 0.51677 0.24566 0.51817 0.24861 0.51816 0.24832 0.51872 0.24695 0.50855 0.25119 0.49864 0.22768 0.46820 0.14762 2.9348 -0.2861 -0.2398 2.9585 -136.4859 -146.8231 -159.2802 -1.8106 5.7099 7.5022 11.0439 0.7066 -11.7504 -1.8106 5.7099 7.5022 -53.1186 41.4050 -96.3334 113.3096 9.7490 -1.8524 22.7149 6.2112 -61.2508 -34.6540 -10730.8794 -2184.4095 -1273.6711 -213.9484 95.1121 -591.0383 310.9476 -60.2391 313.6710 -2151.9564 -2087.7863 -614.7763 242.1663 -109.2344 -168.8741 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 0 358.32689999999974 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073941 0.000000 2.743868 5.702530 0.000000 3.949829 5.137965 5.411610 0.000000 5.265073 7.298789 3.677405 8.842763 0.000000 4.226343 6.610553 2.875349 7.421375 2.333542 0.000000 2.658786 2.779229 5.089314 2.371722 7.920947 6.757398 0.000000 1.822186 4.276448 3.041139 2.453722 6.389417 5.050666 2.419369 0.000000 4.071014 3.233407 6.531016 2.856053 9.308175 8.165735 1.452757 3.786740 0.000000 2.721129 4.049270 4.506559 1.258426 7.769069 6.434864 1.438977 1.494080 2.503517 0.000000 3.677629 6.665521 2.389372 4.306471 5.785136 4.344524 5.045243 2.633670 6.363878 3.900010 0.000000 2.930832 5.638266 2.898368 2.879594 6.471651 5.014637 3.686836 1.376054 4.945827 2.457584 1.459171 0.000000 1.834636 1.683437 4.544088 3.597546 6.883982 5.907273 1.400113 2.625433 2.503903 2.425273 5.125529 3.999055 0.000000 3.683533 6.753077 1.400283 5.432652 4.445968 3.273505 5.678818 3.329054 7.092641 4.781863 1.433063 2.584675 5.411278 0.000000 5.052458 7.974339 3.686161 4.915908 6.798424 5.276370 6.122915 3.804776 7.330407 4.831487 1.429021 2.456684 6.387562 2.437388 0.000000 5.014266 4.252182 7.406730 3.055190 10.236896 8.849306 2.471920 4.489227 1.411741 3.112814 6.900203 5.471321 3.574563 7.789439 7.684017 0.000000 4.810502 3.400884 7.244219 3.913349 9.873179 9.013532 2.477670 4.755524 1.412201 3.580479 7.327882 5.942404 3.153312 7.947768 8.356860 2.457627 0.000000 5.013757 8.059334 2.477740 6.735026 4.373572 3.407355 7.084988 4.724345 8.497911 6.161116 2.480683 3.857729 6.783284 1.411494 2.813389 9.158156 9.357689 0.000000 6.095665 9.110609 4.224754 6.321708 6.764885 5.373335 7.445691 5.072337 8.695925 6.198518 2.483283 3.773885 7.587540 2.827691 1.406063 9.065912 9.706319 2.449694 0.000000 6.074054 9.143106 3.749801 7.110560 5.664956 4.543962 7.858240 5.441880 9.210214 6.760644 2.862668 4.317718 7.753217 2.444137 2.433983 9.725278 10.151260 1.411662 1.413873 0.000000 6.355974 5.178886 8.781675 4.208899 11.579819 10.236842 3.762595 5.861930 2.436775 4.441153 8.255457 6.813575 4.795715 9.174263 8.984079 1.411873 2.829953 10.545249 10.376635 11.086223 0.000000 6.196128 4.505768 8.645451 4.867300 11.259402 10.377228 3.765984 6.067879 2.436752 4.780161 8.615608 7.196847 4.490122 9.308906 9.565014 2.830012 1.411321 10.718709 10.939661 11.461092 2.447975 0.000000 6.859521 5.286365 9.333157 4.991992 12.047035 10.932360 4.267783 6.536669 2.815096 5.131357 9.028060 7.575825 5.168342 9.859364 9.848054 2.450084 2.450046 11.259116 11.245943 11.889077 1.413760 1.414297 0.000000 3.585981 6.179473 1.448504 6.759988 2.379384 2.493034 6.137009 4.353884 7.560399 5.770684 3.742169 4.344908 5.342774 2.474847 4.908696 8.528861 8.140794 2.919508 5.158969 4.329568 9.883963 9.551864 10.343753 0.000000 4.184690 6.568316 2.483054 7.580260 1.400490 1.242513 6.829142 5.133158 8.251940 6.550125 4.467716 5.146439 5.913150 3.194847 5.512244 9.101738 8.942107 3.326082 5.602465 4.649634 10.475710 10.336683 11.035736 1.531259 0.000000 3.819191 6.217969 3.968231 2.368761 7.557468 6.043423 3.886940 2.041675 4.922648 2.473158 2.145990 1.102851 4.537493 3.490216 2.552169 5.250817 5.959189 4.620279 3.956506 4.802755 6.506693 7.090114 7.329682 5.414915 6.225368 0.000000 5.470278 8.202329 4.555630 4.489357 7.812865 6.199834 6.063944 3.958866 7.124424 4.678912 2.171334 2.617644 6.557532 3.428487 1.096290 7.320950 8.193894 3.909672 2.169376 3.428324 8.546985 9.304465 9.464880 5.867326 6.494773 2.235854 0.000000 4.921102 4.634772 7.162589 2.828504 10.020511 8.432386 2.688500 4.230663 2.175652 2.969254 6.438876 5.064509 3.762596 7.399345 7.115069 1.093764 3.445139 8.716174 8.473207 9.189351 2.183102 3.923714 3.444991 8.348966 8.814235 4.792212 6.706962 0.000000 4.545192 3.149295 6.862403 4.312811 9.350461 8.731515 2.696924 4.717733 2.175583 3.789687 7.227561 5.930826 3.020577 7.691913 8.350987 3.444773 1.093748 9.083793 9.648036 9.971854 3.923656 2.183027 3.445311 7.632634 8.518178 6.085771 8.304782 4.342173 0.000000 5.425334 8.368941 2.759211 7.618312 3.599322 3.102346 7.722407 5.457452 9.161705 6.934776 3.474625 4.763143 7.248763 2.185751 3.906962 9.901841 9.952397 1.093708 3.433731 2.165681 11.296724 11.340976 11.956621 2.616285 2.810755 5.610100 5.003252 9.502993 9.596093 0.000000 7.110522 10.086510 5.318361 6.946048 7.755575 6.342068 8.286129 5.971585 9.468338 6.977859 3.469493 4.629816 8.530983 3.921764 2.173231 9.733976 10.509483 3.442960 1.094086 2.182464 10.999631 11.690339 11.916558 6.232384 6.625741 4.610384 2.499985 9.090326 10.508764 4.337596 0.000000 7.078391 10.139650 4.641564 8.195420 5.980668 5.053858 8.940880 6.527175 10.300294 7.854965 3.957732 5.412572 8.793600 3.432680 3.430437 10.810263 11.235753 2.170454 2.182556 1.095133 12.172554 12.551267 12.983457 4.982189 5.145809 5.872764 4.338605 10.256575 11.036621 2.481311 2.521575 0.000000 7.166080 6.085026 9.534561 4.786316 12.350044 10.870422 4.641509 6.570584 3.428575 5.163913 8.831122 7.414649 5.686790 9.825349 9.442107 2.172245 3.925058 11.161673 10.821502 11.610810 1.095112 3.441849 2.180570 10.682198 11.203781 7.016151 8.920080 2.510530 5.018749 11.954310 11.370298 12.683541 0.000000 6.913065 5.043829 9.311203 5.790950 11.812021 11.104481 4.646656 6.895286 3.428731 5.676854 9.423209 8.032956 5.224719 10.048413 10.407439 3.925155 2.171908 11.452063 11.766320 12.241114 3.441728 1.095145 2.180972 10.131565 10.972117 7.958208 10.178879 5.018846 2.510857 12.029047 12.535907 13.323894 4.349146 0.000000 7.949632 6.247362 10.425555 5.977721 13.121376 12.014932 5.363279 7.619855 3.910595 6.198840 10.087308 8.631222 6.240845 10.942889 10.867737 3.442120 3.441790 12.340421 12.270058 12.947494 2.179588 2.179736 1.095500 11.431053 12.122817 8.336218 10.439731 4.350837 4.350894 13.046733 12.910250 14.041883 2.513193 2.513060 0.000000 4.553775 7.159459 2.130468 7.421625 2.617226 3.210877 6.996681 5.108060 8.407381 6.525699 4.094173 4.899900 6.287968 2.746653 5.072553 9.400739 8.933265 2.771659 5.098505 4.110094 10.745767 10.340694 11.171897 1.107000 2.173050 5.899528 6.085253 9.234951 8.374637 2.241488 6.118285 4.606646 11.555283 10.879293 12.253951 0.000000 3.334357 5.538351 2.036059 6.779784 2.629557 3.161011 5.838441 4.422596 7.199742 5.701852 4.412013 4.712683 4.906581 3.327823 5.695530 8.284731 7.621177 3.966916 6.101509 5.365408 9.586715 9.020930 9.915994 1.102684 2.150722 5.781162 6.572651 8.236149 7.011475 3.696246 7.186217 6.050565 10.452744 9.516327 10.986366 1.788911 0.000000 5.842833 7.723388 4.438374 9.456307 0.995398 2.435507 8.482535 7.011575 9.853051 8.372934 6.407625 7.104821 7.407217 5.107194 7.359227 10.712301 10.469306 4.951472 7.265880 6.150599 12.052968 11.836630 12.569559 3.263493 1.976170 8.182825 8.365270 10.443966 9.995514 4.163803 8.213747 6.385381 12.780525 12.416087 13.637237 3.552665 3.535192 0.000000 0.3631517 0.1001903 0.0817963 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= 271 272 272 272 272 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17020 NPrTT= 86467 LenC2= 13504 LenP2D= 40980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.74D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1843.48450868717 -1842.78669505520 0.697813631975 -1843.68935225295 -0.902657197750 -1843.83743855119 -0.148086298243 -1843.93304146500 -0.095602913812 -1843.95576364995 -0.022722184944 -1843.95829038164 -0.002526731698 -1843.95852303067 -0.000232649023 -1843.95864122929 -0.000118198621 -1843.95864827608 -0.000007046792 -1843.95873271391 -0.000084437834 -1843.95873740683 -0.000004692918 -1843.95873333674 0.000004070092 -1843.95873946783 -0.000006131086 -1843.95873962177 -0.000000153945 -1843.95873962686 -0.000000005088 -1843.95873962756 -0.000000000706 -1843.95873962770 -0.000000000135 -1843.95873962760 0.000000000098 -1843.95873963 19 1.838443965080e+03 -9.104949865990e+03 3.039311820439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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. 1.15464434e+00 -1.12552893e-01 -9.43466938e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 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 -0.005270036 -0.014320140 0.038509016 -0.018380935 -0.035421751 0.039551101 0.028629619 -0.000779422 -0.015507609 -0.024257488 0.037243242 -0.062100888 -0.017100036 -0.025509333 -0.004955848 0.061308991 0.030019728 -0.019108823 -0.007459711 0.003243914 -0.006925910 -0.021534521 -0.009763219 -0.004727035 0.016652537 0.003014957 -0.000940799 0.012685940 -0.033277165 0.052808016 -0.002810962 0.006552347 -0.005840589 0.019338444 0.017105065 -0.016999265 0.001590257 0.030307237 -0.027789662 0.001199583 0.003529792 0.000387380 -0.003478065 0.004932971 -0.006286402 0.005831265 -0.000173035 -0.001942979 0.003906025 0.002458350 0.004293006 0.000352345 -0.008593098 0.006769722 0.007356986 0.009554546 -0.001070513 0.010262721 0.006160702 0.002751406 -0.003590687 -0.004010867 -0.009485327 -0.006785551 0.002895441 0.007758843 -0.009721696 -0.001540163 -0.001846844 -0.015313088 -0.008018958 0.008119419 -0.042682770 -0.022773309 0.019954172 -0.003664982 -0.001461898 0.005753843 -0.002154284 0.001053226 -0.001155499 0.002689535 -0.000643770 -0.001263805 0.002000122 0.000939489 0.001413543 0.000469439 -0.000353305 -0.000486086 0.001623306 0.003406380 -0.000926041 0.002300649 -0.000251251 0.000543818 -0.001269607 -0.001479643 -0.003420784 -0.002516328 0.001115664 0.002705778 -0.004575250 -0.000558114 -0.000764933 0.000944963 -0.000271815 -0.000131346 0.012996166 0.001066605 0.000351191 0.000427104 0.004600601 0.002006735 0.062100888 0.016193927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1843.99821287150 -1843.99822417780 -0.000011306302 -1843.99822358907 0.000000588730 -1843.99822433873 -0.000000749658 -1843.99822436532 -0.000000026588 -1843.99822437667 -0.000000011357 -1843.99822437712 -0.000000000443 -1843.99822437717 -0.000000000050 -1843.99822437709 0.000000000075 -1843.99822438 9 1.836933880820e+03 -8.979609965444e+03 2.977561365743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125577 -88.055649 -18.836524 -18.825719 -18.795441 -18.763115 -14.078608 -10.065002 -10.027886 -10.009659 -9.999372 -9.994016 -9.959469 -9.957965 -9.942901 -9.938894 -9.931595 -9.929521 -9.928285 -9.921203 -9.915889 -9.915346 -9.913064 -9.912701 -9.912560 -7.726466 -7.657496 -5.748940 -5.744383 -5.736709 -5.680752 -5.674899 -5.667631 -1.044807 -1.005966 -0.979380 -0.965777 -0.909635 -0.805235 -0.793528 -0.766110 -0.736808 -0.728538 -0.711848 -0.687347 -0.683626 -0.681388 -0.660122 -0.609351 -0.602820 -0.578937 -0.575847 -0.558395 -0.553049 -0.527050 -0.511951 -0.495081 -0.487076 -0.472900 -0.461514 -0.454230 -0.442930 -0.436189 -0.431376 -0.430456 -0.418206 -0.402976 -0.399209 -0.395713 -0.390516 -0.387606 -0.380951 -0.379918 -0.373872 -0.360964 -0.351960 -0.341428 -0.338477 -0.334709 -0.327726 -0.324728 -0.318837 -0.312864 -0.310473 -0.303048 -0.302593 -0.297222 -0.262267 -0.259692 -0.242310 -0.239100 -0.228810 -0.226280 -0.219121 -0.196733 -0.190228 -0.119115 -0.077386 -0.071354 -0.051857 -0.048329 -0.041783 -0.025932 -0.011464 0.006249 0.020746 0.027495 0.047450 0.065389 0.076661 0.086559 0.092428 0.094191 0.097757 0.110004 0.119755 0.125267 0.126560 0.128774 0.135680 0.137065 0.138012 0.145161 0.147693 0.152197 0.163796 0.175868 0.184024 0.196487 0.203758 0.210344 0.213943 0.220706 0.223783 0.229282 0.237234 0.244337 0.248436 0.257585 0.263261 0.269384 0.276930 0.278673 0.284784 0.288497 0.294493 0.298780 0.303914 0.307378 0.315729 0.320100 0.326061 0.337065 0.340815 0.343351 0.344993 0.348865 0.351894 0.356614 0.360971 0.366250 0.372543 0.373653 0.375901 0.382463 0.386114 0.392002 0.394732 0.401514 0.405499 0.411090 0.416526 0.424525 0.425898 0.433293 0.438636 0.448218 0.455746 0.464144 0.466225 0.471479 0.475691 0.483582 0.493599 0.503076 0.508175 0.521829 0.537188 0.557323 0.568087 0.573521 0.582379 0.587551 0.590238 0.595126 0.607656 0.610824 0.617165 0.620830 0.631310 0.633869 0.645342 0.651100 0.662353 0.671151 0.676745 0.689523 0.699127 0.714904 0.719990 0.739237 0.750396 0.779445 0.791285 0.802304 0.811618 0.827639 0.850301 0.862108 0.874533 0.875423 0.895580 0.897240 0.909167 0.916530 0.922742 0.930866 0.937033 0.956489 0.958990 0.970702 0.981554 0.992210 1.003139 1.033698 1.040737 1.048448 1.076787 1.090077 1.107015 1.109490 1.143903 1.147897 1.152989 1.178627 1.193874 1.208846 1.238832 1.271513 1.309498 1.328036 1.390360 1.454252 1.475684 1.498148 1.555703 1.659297 1.692158 1.792106 5.100221 5.126105 5.152616 5.177453 5.195910 5.312577 7.410708 7.536758 22.257556 22.322590 22.341229 22.414063 22.453496 22.504669 22.523241 22.533653 22.554845 22.558718 22.587073 22.626507 22.651421 22.663807 22.679701 22.755677 22.764426 22.770070 31.504266 41.422677 41.500044 41.540932 41.543364 191.655045 191.812756 121.095668 121.096006 29.116233 29.115510 29.116851 29.116933 22.044339 15.957546 15.956023 15.957586 15.957111 15.955474 15.953238 15.956371 15.953776 15.953499 15.955716 15.953983 15.954395 15.955372 15.954647 15.954580 15.956004 15.955772 15.956304 18.392976 18.391451 17.454263 17.459893 17.472386 17.450363 17.462226 17.470694 2.502501 2.554500 2.407275 2.866912 2.143018 1.563718 1.614565 1.702907 1.755184 1.806627 1.808396 1.715217 1.634612 1.792164 2.012616 1.969110 1.823345 1.823552 1.608124 1.522781 1.602683 1.583198 1.452324 1.607100 1.499733 1.306523 1.473798 1.335028 1.406431 1.940256 1.705190 1.619456 1.482080 1.549205 1.416211 1.395926 1.696643 1.770502 1.280911 1.754327 1.880079 1.846054 1.627925 1.733442 1.651883 1.379955 1.322439 1.573591 1.634204 1.403306 1.781195 2.328707 1.972716 1.545711 2.303286 1.515845 1.568024 1.757350 1.637817 1.594750 1.721162 1.789643 1.940020 1.742634 2.236373 1.856384 1.523064 1.618296 1.412957 1.863617 2.233171 1.954318 2.395756 1.969021 2.216558 1.490349 1.896237 1.866456 1.755638 1.657269 1.850201 1.458187 1.420028 1.722630 1.577608 1.163177 2.015189 1.237263 1.700626 1.613155 1.366429 1.600419 1.773041 1.603580 1.746212 1.741468 1.650749 1.204105 1.264997 1.338508 1.575154 1.359723 1.239906 1.539112 1.420024 1.322242 1.348507 1.572343 1.777562 2.027631 1.493624 1.595006 1.520424 1.952891 1.870255 1.514984 1.780201 1.817890 1.710638 2.043686 1.650604 1.887223 1.490839 1.753221 1.840987 1.833500 2.170521 1.763255 1.684283 1.781917 1.383515 1.589899 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74114 1.22717 0.98018 1.00466 1.10390 0.87897 1.79295 1.79284 1.80721 0.21101 0.21125 0.20930 0.63690 0.63364 0.81321 0.40298 0.40677 0.83134 0.74106 1.22733 0.97792 1.00831 1.07998 0.84999 1.80628 1.79232 1.79693 0.20992 0.21271 0.21227 0.79726 0.61130 0.66183 0.77676 0.38838 0.71308 1.13229 0.85938 0.94029 0.90780 1.17619 1.07094 1.19758 0.37840 0.25513 0.35900 1.13254 0.85914 0.97746 0.86011 1.27391 1.07067 1.02696 0.39845 0.25302 0.35580 1.13236 0.85939 0.95398 0.88644 1.17641 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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 0.314566 0.136364 -0.277004 -0.208050 -0.411737 -0.195528 -0.235899 -0.295324 0.482465 0.251287 0.332866 -0.181718 -0.587150 0.274872 -0.368094 -0.338607 -0.334243 -0.342032 -0.265475 -0.236395 -0.214952 -0.207042 -0.235641 -0.393967 0.193603 0.251179 0.240746 0.252593 0.261813 0.235013 0.237205 0.234078 0.230600 0.230514 0.231073 0.256992 0.291417 0.389615 0.00000 1.75573708e+00 4.02787812e-01 5.92776853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4626 1.0238 1.5067 4.8201 -117.8461 -160.1490 -153.4267 -4.8549 7.6156 -7.6685 25.9611 -16.3417 -9.6194 -4.8549 7.6156 -7.6685 98.9876 144.2329 -16.8970 145.8000 29.7801 17.2182 -11.0385 58.6042 -13.1685 -22.6237 -10530.4065 -2899.7386 -838.0748 -558.6267 -236.0335 -611.9993 364.6572 -336.7353 436.1303 -2455.3435 -2188.4218 -695.1069 -19.9355 -169.9352 -85.6224 0 -1843.9982244 7.062E-9 1.13E-5 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AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000260084 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H13NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.32689999999974 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8207.inp" -scrdir="/scratch/" chk=000260084-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 000260084 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000034 0.092761 0.027870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.036139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.1164709522 292 676 292 96 96 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 38 38 38 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 0 358.32689999999974 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073942 0.000000 2.743867 5.702530 0.000000 3.949830 5.137965 5.411609 0.000000 5.265073 7.298789 3.677405 8.842764 0.000000 4.226343 6.610553 2.875349 7.421375 2.333542 0.000000 2.658786 2.779230 5.089314 2.371722 7.920947 6.757398 0.000000 1.822186 4.276448 3.041139 2.453722 6.389417 5.050666 2.419369 0.000000 4.071015 3.233407 6.531016 2.856054 9.308176 8.165735 1.452757 3.786740 0.000000 2.721129 4.049270 4.506559 1.258427 7.769069 6.434864 1.438976 1.494080 2.503516 0.000000 3.677628 6.665522 2.389372 4.306471 5.785136 4.344524 5.045242 2.633670 6.363878 3.900010 0.000000 2.930832 5.638266 2.898367 2.879594 6.471651 5.014637 3.686836 1.376054 4.945828 2.457585 1.459170 0.000000 1.834637 1.683437 4.544088 3.597546 6.883982 5.907273 1.400113 2.625432 2.503903 2.425272 5.125528 3.999054 0.000000 3.683532 6.753076 1.400282 5.432652 4.445968 3.273505 5.678818 3.329054 7.092641 4.781863 1.433064 2.584675 5.411278 0.000000 5.052457 7.974339 3.686161 4.915907 6.798424 5.276370 6.122914 3.804776 7.330407 4.831487 1.429020 2.456684 6.387561 2.437389 0.000000 5.014267 4.252182 7.406730 3.055190 10.236896 8.849306 2.471921 4.489227 1.411741 3.112813 6.900202 5.471321 3.574563 7.789439 7.684017 0.000000 4.810503 3.400883 7.244219 3.913350 9.873179 9.013531 2.477670 4.755524 1.412201 3.580479 7.327881 5.942405 3.153312 7.947768 8.356860 2.457628 0.000000 5.013757 8.059335 2.477740 6.735027 4.373572 3.407355 7.084988 4.724346 8.497912 6.161117 2.480684 3.857730 6.783284 1.411495 2.813390 9.158157 9.357689 0.000000 6.095664 9.110609 4.224753 6.321708 6.764885 5.373335 7.445691 5.072337 8.695925 6.198518 2.483283 3.773884 7.587539 2.827691 1.406063 9.065912 9.706319 2.449694 0.000000 6.074053 9.143106 3.749801 7.110560 5.664956 4.543961 7.858240 5.441880 9.210214 6.760644 2.862669 4.317718 7.753217 2.444138 2.433983 9.725278 10.151260 1.411662 1.413873 0.000000 6.355975 5.178886 8.781675 4.208898 11.579819 10.236841 3.762595 5.861930 2.436775 4.441152 8.255456 6.813575 4.795715 9.174262 8.984079 1.411873 2.829953 10.545250 10.376634 11.086222 0.000000 6.196128 4.505767 8.645451 4.867300 11.259402 10.377228 3.765983 6.067879 2.436751 4.780160 8.615607 7.196847 4.490122 9.308905 9.565013 2.830012 1.411320 10.718709 10.939661 11.461091 2.447975 0.000000 6.859521 5.286365 9.333157 4.991991 12.047034 10.932359 4.267782 6.536668 2.815095 5.131357 9.028059 7.575825 5.168342 9.859363 9.848053 2.450084 2.450046 11.259116 11.245943 11.889077 1.413760 1.414297 0.000000 3.585980 6.179473 1.448505 6.759988 2.379384 2.493035 6.137009 4.353884 7.560399 5.770684 3.742170 4.344908 5.342774 2.474847 4.908697 8.528861 8.140793 2.919509 5.158969 4.329569 9.883962 9.551863 10.343752 0.000000 4.184690 6.568316 2.483054 7.580260 1.400490 1.242514 6.829142 5.133158 8.251940 6.550125 4.467717 5.146439 5.913150 3.194847 5.512244 9.101738 8.942107 3.326082 5.602465 4.649634 10.475710 10.336683 11.035735 1.531260 0.000000 3.819191 6.217969 3.968231 2.368761 7.557467 6.043422 3.886940 2.041675 4.922647 2.473158 2.145989 1.102851 4.537492 3.490216 2.552169 5.250816 5.959189 4.620280 3.956506 4.802755 6.506693 7.090113 7.329681 5.414915 6.225368 0.000000 5.470278 8.202329 4.555629 4.489357 7.812865 6.199834 6.063944 3.958866 7.124424 4.678913 2.171333 2.617643 6.557532 3.428487 1.096289 7.320950 8.193894 3.909672 2.169375 3.428324 8.546985 9.304465 9.464880 5.867326 6.494773 2.235854 0.000000 4.921101 4.634772 7.162588 2.828504 10.020511 8.432385 2.688499 4.230662 2.175651 2.969254 6.438875 5.064509 3.762595 7.399344 7.115068 1.093764 3.445139 8.716174 8.473206 9.189350 2.183102 3.923714 3.444991 8.348965 8.814234 4.792212 6.706962 0.000000 4.545193 3.149295 6.862404 4.312812 9.350462 8.731515 2.696924 4.717733 2.175583 3.789687 7.227562 5.930826 3.020578 7.691913 8.350987 3.444773 1.093748 9.083794 9.648036 9.971854 3.923656 2.183027 3.445310 7.632634 8.518179 6.085771 8.304782 4.342173 0.000000 5.425333 8.368941 2.759211 7.618311 3.599322 3.102346 7.722406 5.457452 9.161705 6.934776 3.474625 4.763143 7.248763 2.185750 3.906962 9.901841 9.952396 1.093707 3.433731 2.165681 11.296723 11.340975 11.956620 2.616285 2.810755 5.610100 5.003251 9.502992 9.596093 0.000000 7.110522 10.086510 5.318361 6.946048 7.755575 6.342068 8.286129 5.971585 9.468339 6.977859 3.469493 4.629816 8.530982 3.921764 2.173231 9.733976 10.509483 3.442960 1.094086 2.182464 10.999630 11.690338 11.916558 6.232384 6.625741 4.610384 2.499985 9.090326 10.508764 4.337595 0.000000 7.078391 10.139650 4.641564 8.195420 5.980668 5.053858 8.940879 6.527174 10.300294 7.854965 3.957732 5.412572 8.793599 3.432680 3.430437 10.810263 11.235753 2.170454 2.182556 1.095133 12.172554 12.551266 12.983456 4.982189 5.145809 5.872764 4.338605 10.256574 11.036621 2.481311 2.521575 0.000000 7.166081 6.085026 9.534560 4.786317 12.350044 10.870422 4.641509 6.570584 3.428575 5.163913 8.831121 7.414649 5.686790 9.825349 9.442107 2.172245 3.925058 11.161674 10.821503 11.610810 1.095112 3.441849 2.180570 10.682198 11.203781 7.016151 8.920080 2.510531 5.018749 11.954310 11.370299 12.683542 0.000000 6.913065 5.043829 9.311202 5.790951 11.812021 11.104481 4.646656 6.895286 3.428731 5.676853 9.423209 8.032956 5.224719 10.048413 10.407439 3.925155 2.171908 11.452063 11.766320 12.241113 3.441728 1.095146 2.180972 10.131564 10.972117 7.958208 10.178879 5.018846 2.510857 12.029046 12.535907 13.323894 4.349146 0.000000 7.949633 6.247362 10.425555 5.977721 13.121375 12.014932 5.363278 7.619855 3.910595 6.198840 10.087307 8.631222 6.240845 10.942888 10.867736 3.442119 3.441790 12.340421 12.270057 12.947494 2.179588 2.179736 1.095500 11.431053 12.122817 8.336217 10.439731 4.350837 4.350894 13.046733 12.910250 14.041882 2.513193 2.513060 0.000000 4.553774 7.159459 2.130468 7.421625 2.617226 3.210877 6.996681 5.108059 8.407381 6.525699 4.094174 4.899900 6.287968 2.746652 5.072553 9.400739 8.933264 2.771659 5.098505 4.110094 10.745766 10.340693 11.171896 1.107000 2.173050 5.899528 6.085252 9.234950 8.374637 2.241487 6.118285 4.606646 11.555282 10.879293 12.253951 0.000000 3.334357 5.538352 2.036060 6.779784 2.629556 3.161011 5.838441 4.422596 7.199742 5.701852 4.412014 4.712683 4.906581 3.327823 5.695530 8.284732 7.621176 3.966917 6.101509 5.365408 9.586714 9.020930 9.915993 1.102683 2.150722 5.781162 6.572651 8.236148 7.011475 3.696246 7.186217 6.050565 10.452744 9.516327 10.986366 1.788911 0.000000 5.842832 7.723389 4.438374 9.456307 0.995398 2.435507 8.482535 7.011575 9.853052 8.372934 6.407625 7.104821 7.407216 5.107194 7.359228 10.712302 10.469305 4.951472 7.265880 6.150599 12.052967 11.836629 12.569558 3.263493 1.976170 8.182825 8.365270 10.443965 9.995514 4.163804 8.213747 6.385381 12.780525 12.416086 13.637236 3.552665 3.535192 0.000000 C18H13NO4S2 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 0 358.32689999999974 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,12,24,11,9,14,8,25,10,13,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:38SS1OO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s1;s7;s4s7s8;;s8s11;s1s2s7;s3s11;s11;s9;s9;s14;s15;s18s19;s16;s17;s21s22;s3;s5s6s24;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3631517 0.1001903 0.0817963 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= 17020 NPrTT= 86467 LenC2= 13504 LenP2D= 40980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.74D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1843.51913371848 -1842.32255894674 1.196574771745 -1843.34889819202 -1.026339245283 -1843.90876333035 -0.559865138328 -1843.94422954302 -0.035466212674 -1843.98652011225 -0.042290569229 -1843.99600772079 -0.009487608540 -1843.99770064965 -0.001692928860 -1843.99787728092 -0.000176631268 -1843.99790926819 -0.000031987272 -1843.99791163812 -0.000002369924 -1843.99811682922 -0.000205191103 -1843.99812245718 -0.000005627962 -1843.99812122823 0.000001228955 -1843.99812265824 -0.000001430009 -1843.99812268434 -0.000000026106 -1843.99812268611 -0.000000001772 -1843.99812268639 -0.000000000271 -1843.99812268642 -0.000000000035 -1843.99812268640 0.000000000024 -1843.99812269 20 1.836934465588e+03 -8.979611538410e+03 2.977562479184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278398 IEndB= 278398 NGot= 402653184 MDV= 402476983 LenX= 402476983 LenY= 402391278 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652508 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= 670000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.64D+03 3.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 4.01D+02 4.16D+00. 114 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.07D+00 1.21D-01. 114 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.37D-03 4.48D-03. 100 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 9.45D-07 8.41D-05. 27 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.16D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.82D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 586 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.318 -58.905 288.136 -3.299 -18.383 138.292 853.821 -180.115 709.088 -13.464 -57.648 265.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5546.500S 2018-02-20T11:39:30.000+01:00 -88.12554 -88.05562 -18.83652 -18.82572 -18.79544 -18.76312 -14.07861 -10.06500 -10.02788 -10.00963 -9.99937 -9.99401 -9.95946 -9.95796 -9.94289 -9.93889 -9.93159 -9.92952 -9.92828 -9.92120 -9.91588 -9.91534 -9.91306 -9.91270 -9.91256 -7.72644 -7.65747 -5.74891 -5.74435 -5.73668 -5.68073 -5.67488 -5.66760 -1.04481 -1.00596 -0.97938 -0.96577 -0.90963 -0.80523 -0.79352 -0.76610 -0.73680 -0.72854 -0.71184 -0.68734 -0.68362 -0.68139 -0.66011 -0.60935 -0.60282 -0.57893 -0.57585 -0.55839 -0.55305 -0.52705 -0.51195 -0.49508 -0.48708 -0.47290 -0.46151 -0.45423 -0.44293 -0.43619 -0.43137 -0.43045 -0.41820 -0.40297 -0.39921 -0.39571 -0.39051 -0.38760 -0.38095 -0.37991 -0.37387 -0.36096 -0.35196 -0.34142 -0.33847 -0.33470 -0.32772 -0.32472 -0.31883 -0.31286 -0.31047 -0.30305 -0.30259 -0.29722 -0.26227 -0.25968 -0.24231 -0.23910 -0.22881 -0.22628 -0.21911 -0.19672 -0.19020 -0.11911 -0.07739 -0.07135 -0.05185 -0.04833 -0.04178 -0.02593 -0.01146 0.00625 0.02076 0.02750 0.04745 0.06539 0.07667 0.08656 0.09243 0.09419 0.09777 0.11001 0.11975 0.12527 0.12658 0.12878 0.13569 0.13707 0.13802 0.14517 0.14770 0.15220 0.16379 0.17589 0.18402 0.19650 0.20374 0.21037 0.21393 0.22076 0.22380 0.22929 0.23730 0.24435 0.24846 0.25757 0.26329 0.26942 0.27693 0.27868 0.28480 0.28852 0.29451 0.29881 0.30391 0.30740 0.31577 0.32009 0.32609 0.33707 0.34082 0.34336 0.34500 0.34887 0.35189 0.35663 0.36098 0.36626 0.37256 0.37366 0.37589 0.38250 0.38613 0.39201 0.39475 0.40153 0.40551 0.41111 0.41656 0.42454 0.42593 0.43330 0.43864 0.44822 0.45575 0.46414 0.46623 0.47149 0.47571 0.48359 0.49361 0.50309 0.50815 0.52183 0.53718 0.55733 0.56810 0.57352 0.58239 0.58755 0.59024 0.59512 0.60765 0.61082 0.61716 0.62083 0.63131 0.63385 0.64535 0.65110 0.66235 0.67114 0.67676 0.68953 0.69916 0.71493 0.72001 0.73923 0.75040 0.77945 0.79130 0.80231 0.81162 0.82764 0.85031 0.86213 0.87453 0.87541 0.89558 0.89725 0.90917 0.91653 0.92275 0.93087 0.93704 0.95651 0.95899 0.97070 0.98159 0.99221 1.00315 1.03381 1.04075 1.04847 1.07679 1.09006 1.10700 1.10946 1.14389 1.14792 1.15301 1.17865 1.19388 1.20883 1.23884 1.27152 1.30950 1.32805 1.39036 1.45425 1.47568 1.49813 1.55571 1.65925 1.69217 1.79210 5.10024 5.12615 5.15263 5.17744 5.19594 5.31261 7.41072 7.53677 22.25756 22.32259 22.34123 22.41409 22.45350 22.50467 22.52325 22.53365 22.55485 22.55872 22.58708 22.62651 22.65143 22.66381 22.67971 22.75568 22.76443 22.77008 31.50427 41.42268 41.50004 41.54093 41.54336 191.65507 191.81279 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 S S O O O O 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 0.314460 0.136186 -0.276923 -0.208063 -0.411732 -0.195489 -0.236185 -0.295503 0.482770 0.251370 0.333011 -0.181667 -0.586652 0.274688 -0.368148 -0.338678 -0.334378 -0.342020 -0.265459 -0.236391 -0.214952 -0.207045 -0.235651 -0.394070 0.193575 0.251179 0.240746 0.252606 0.261833 0.235038 0.237202 0.234084 0.230607 0.230512 0.231076 0.257016 0.291438 0.389610 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 S S O O O O N C C C C C C C C C C C C C C C C C C 0.314460 0.136186 -0.276923 -0.208063 -0.022121 -0.195489 -0.236185 -0.295503 0.482770 0.251370 0.333011 0.069512 -0.586652 0.274688 -0.127401 -0.086072 -0.072546 -0.106982 -0.028257 -0.002308 0.015655 0.023467 -0.004575 0.154384 0.193575 0.00000 1.80445384e+00 -1.52809204e-01 -5.62489087e-01 4.52318073e+02 -5.89051043e+01 2.88136474e+02 -3.29945026e+00 -1.83829223e+01 1.38292415e+02 -6.5282 -3.7389 -2.6514 -0.0011 0.0008 0.0013 8.4809 22.2121 29.0440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3563 22.1921 29.0348 33.0841 41.8410 57.5731 64.6187 76.5027 97.2046 102.0781 136.6427 150.3690 175.1521 211.6803 225.9916 251.8484 263.8821 280.8879 298.5457 323.6707 357.6683 387.7191 406.4331 412.1047 431.1692 474.3797 481.1169 488.8811 499.5293 522.7721 525.5133 552.2825 556.5774 578.0642 608.6915 613.7084 622.8618 629.9945 658.8408 689.9092 703.8936 716.6967 740.0589 743.6867 756.1755 783.0822 791.0997 832.0259 839.8435 850.0526 881.3501 919.0054 925.2985 952.5797 970.9307 981.9941 984.1778 990.9136 995.0016 1003.0949 1006.7572 1012.4517 1031.8793 1046.3370 1060.0897 1082.7738 1129.4259 1141.5133 1173.5841 1180.0264 1184.3432 1208.2489 1222.9061 1234.6925 1245.4633 1267.2655 1277.8209 1310.9999 1323.1622 1351.5261 1359.2119 1386.1188 1400.2445 1429.7858 1441.3380 1446.3191 1481.3705 1485.0846 1578.2860 1588.7608 1601.0350 1605.1395 1608.2529 1628.2424 1691.3665 3004.7081 3066.4363 3090.1865 3132.3801 3132.7382 3143.1011 3145.1184 3158.4701 3161.3399 3170.1060 3175.1583 3177.4114 3520.0624 9.0506 8.0008 8.3258 6.9804 4.4642 7.8420 6.0040 13.1551 6.0343 6.2582 7.1451 8.0686 5.0766 6.9014 7.6284 7.5744 3.6581 6.2459 5.7136 11.1862 7.2530 6.6686 2.8347 13.9987 5.2886 3.0435 2.2981 3.2704 4.7462 15.9316 5.3057 6.2377 3.8331 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