Gaussian 09 GINC-KIMIK2070 CBGUSER 000037534 EM64L-G09RevD.01 6-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 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28755.inp" -scrdir="/scratch/" chk=000037534.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 000037534 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 32 16 16 14 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 31.9720718 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 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 2 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 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 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 6 9 16 30 16 5 9 6 8 10 8 11 12 20 13 11 21 22 16 23 24 14 15 17 25 18 26 19 27 19 28 29 1.7243 1.7105 1.3592 0.981 1.2234 1.3873 1.3125 1.3982 1.4118 1.4041 1.398 1.3904 1.4925 1.0868 1.4439 1.3971 1.0858 1.0877 1.5157 1.0967 1.0968 1.3944 1.3944 1.3949 1.0872 1.3949 1.0856 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 16 5 4 4 6 1 1 5 8 8 11 5 5 7 1 1 4 6 6 11 7 7 10 7 7 7 16 16 23 9 9 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 30 9 6 8 8 5 10 10 11 12 12 7 20 20 4 13 13 11 21 21 10 22 22 16 23 24 23 24 24 14 15 15 17 25 25 18 26 26 3 12 12 19 27 27 19 28 28 18 29 29 89.6663 111.8474 109.5642 115.1733 126.1533 118.6734 109.0829 129.0301 121.887 120.5389 119.6211 119.84 119.7425 119.5668 120.6905 116.5133 118.6128 124.8739 118.2856 121.2385 120.4759 120.8726 120.4237 118.7036 113.4572 109.9183 109.7713 108.1366 108.1796 107.1658 119.9177 119.9931 120.0892 119.9514 121.415 118.6334 119.9504 123.7668 116.2619 122.9814 111.8358 125.1828 120.0033 120.0087 119.9881 120.0004 120.0611 119.9374 120.0055 120.0008 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 30 30 9 9 5 5 4 4 8 8 4 4 6 6 1 1 5 5 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 4 4 6 6 21 21 7 7 23 23 24 24 9 9 15 15 9 9 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 9 9 16 16 5 5 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 4 13 3 12 6 8 1 13 1 10 1 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 16 23 24 16 23 24 14 15 14 15 7 22 7 22 2 3 2 3 2 3 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 0.0084 -179.989 -0.0132 179.9957 0.0337 179.9708 -0.0065 179.987 0.0136 -179.996 -0.0029 179.9947 -179.9969 0.0007 -179.9939 -0.1391 -0.0006 179.8542 179.9979 0.0385 0.0008 -179.9586 -0.0011 -179.8543 179.9034 0.0502 0.0028 179.8452 -179.9015 -0.0591 -90.0052 148.7864 31.1518 89.8999 -31.3084 -148.943 -160.0014 20.03 20.0083 -159.9603 -0.0026 -179.8477 179.9572 0.1121 177.7671 -2.2975 -60.0299 119.9055 55.7205 -124.3441 -179.951 0.2207 0.0176 -179.8107 179.9603 1.6899 -0.0082 -178.2787 -0.0159 -179.9789 179.8172 -0.1459 -0.0029 -179.6229 178.3939 -1.2261 0.0048 179.9146 179.9678 -0.1223 0.0046 -179.9052 179.6251 -0.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8257 LenP2D= 26665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00181 0.00362 0.01711 0.01885 0.01919 0.01962 0.02021 0.02031 0.02052 0.02080 0.02090 0.02150 0.02156 0.02157 0.02158 0.02158 0.02160 0.02160 0.02166 0.02185 0.02225 0.02297 0.02907 0.03968 0.05234 0.06844 0.09700 0.10114 0.13730 0.14671 0.15899 0.16000 0.16002 0.16003 0.16025 0.16048 0.16082 0.16282 0.19502 0.21886 0.22010 0.22189 0.22621 0.23572 0.23630 0.24870 0.25203 0.25335 0.25542 0.26571 0.27050 0.28524 0.29640 0.32405 0.33465 0.34131 0.34437 0.35154 0.35197 0.35261 0.35267 0.35292 0.35326 0.35479 0.35654 0.40248 0.40705 0.41344 0.42239 0.42736 0.44637 0.45533 0.45921 0.46316 0.46459 0.46682 0.46846 0.47938 0.49663 0.49917 0.51309 0.62024 0.95056 RFO step: Lambda=-1.45131982D-06. 1 2 3 0.00262024 0.00000725 0.00000000 0.00000398 0.00000077 0.00000077 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 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 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 3.41316 3.54729 2.64504 1.88275 2.36401 2.65145 2.49624 2.70973 2.67485 2.66126 2.66215 2.69571 2.89293 2.06814 2.77288 2.66528 2.06720 2.07014 2.87502 2.08835 2.08014 2.69239 2.68610 2.66073 2.06778 2.66416 2.07227 2.67604 2.07017 2.67343 2.06982 2.07024 1.51816 1.90894 1.97308 2.01331 2.18021 2.08967 1.92863 2.24141 2.11315 2.09268 2.09736 2.09312 2.08691 2.07557 2.12070 1.99160 2.10277 2.18881 2.06581 2.11866 2.09871 2.11813 2.07888 2.08611 1.94449 1.91806 1.92796 1.86834 1.90623 1.89727 2.07395 2.13046 2.07877 2.09884 2.06699 2.11736 2.10134 2.09577 2.08607 2.13351 1.94424 2.20532 2.10025 2.08920 2.09373 2.09820 2.08994 2.09504 2.08897 2.09780 2.09641 0.00200 -3.13969 -0.00132 3.13878 0.02752 -3.09904 0.00146 -3.13929 0.00021 -3.13981 -0.00245 3.13923 3.13835 -0.00316 3.13933 -0.00532 -0.00139 3.13715 -3.13819 0.00324 0.00330 -3.13846 0.00563 -3.13283 -3.12769 0.01703 -0.00554 3.12350 3.12780 -0.02635 -2.06250 2.15286 0.05951 1.08737 -0.98045 -3.07380 -3.13917 0.00182 0.00075 -3.14144 0.00103 -3.12796 -3.14041 0.01379 1.82997 -1.29584 -2.35582 0.80156 -0.30462 2.85276 3.14104 -0.00020 0.00002 -3.14121 -3.14125 0.00042 -0.00026 3.14142 0.00018 -3.14145 3.14140 -0.00022 0.00029 -3.14145 -3.14139 0.00006 -0.00015 3.14158 3.14148 0.00002 -0.00009 3.14137 -3.14153 -0.00008 -0.00011 0.00002 0.00052 0.00007 -0.00046 -0.00002 -0.00004 0.00002 0.00000 0.00006 -0.00010 0.00002 -0.00017 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00032 0.00020 -0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00007 -0.00009 0.00013 0.00010 -0.00005 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00009 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00013 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00002 0.00003 -0.00011 0.00004 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00049 -0.00038 0.00010 0.00013 0.00007 -0.00002 -0.00002 0.00003 0.00009 -0.00008 0.00016 -0.00023 0.00001 -0.00001 -0.00007 0.00001 -0.00004 0.00050 0.00032 -0.00022 0.00003 0.00007 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00008 0.00002 -0.00011 0.00009 0.00006 0.00009 -0.00015 -0.00002 -0.00007 0.00009 0.00001 -0.00013 0.00012 -0.00013 -0.00001 0.00014 0.00012 -0.00008 -0.00003 -0.00005 -0.00019 0.00023 0.00086 -0.00064 0.00042 -0.00061 -0.00013 0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00007 -0.00001 -0.00020 0.00020 0.00000 0.00059 -0.00057 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00019 -0.00001 0.00010 0.00018 -0.00093 -0.00245 -0.00018 0.00001 0.00003 -0.00006 0.00025 0.00010 0.00007 -0.00009 -0.00017 0.00022 0.00003 0.00043 -0.00012 -0.00027 0.00007 -0.00008 0.00005 -0.00036 -0.00009 -0.00050 -0.00007 -0.00034 0.00006 -0.00020 0.00141 0.00204 0.00213 0.00127 0.00190 0.00200 0.00057 0.00061 0.00067 0.00070 0.00001 0.00028 0.00016 0.00043 0.00658 0.00498 0.00591 0.00431 0.00556 0.00396 -0.00007 -0.00001 -0.00011 -0.00004 0.00005 -0.00001 0.00008 0.00002 0.00006 0.00008 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00038 0.00028 0.00124 0.00002 -0.00055 -0.00011 -0.00017 0.00011 -0.00008 0.00006 -0.00008 -0.00016 -0.00036 -0.00001 0.00000 0.00008 -0.00004 0.00011 0.00040 0.00020 -0.00008 -0.00002 -0.00008 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 0.00017 0.00029 -0.00018 0.00017 0.00002 0.00010 -0.00006 -0.00003 0.00007 0.00025 -0.00031 -0.00002 0.00021 -0.00019 -0.00026 -0.00003 0.00029 -0.00006 0.00007 -0.00001 0.00003 0.00031 -0.00033 -0.00079 -0.00008 0.00061 0.00067 -0.00013 -0.00027 -0.00004 0.00008 -0.00004 0.00004 0.00007 -0.00011 0.00004 0.00021 -0.00025 -0.00023 -0.00041 0.00065 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00175 -0.00080 0.00154 0.00103 -0.00011 -0.00101 -0.00060 0.00057 -0.00085 -0.00031 0.00178 0.00091 0.00067 -0.00020 -0.00133 -0.00093 -0.00011 0.00029 -0.00071 -0.00068 0.00033 0.00036 0.00028 -0.00013 -0.00102 -0.00144 -0.00015 0.00040 0.00115 0.00170 0.00154 0.00125 0.00126 0.00023 -0.00006 -0.00005 0.00221 0.00233 0.00164 0.00175 -0.00015 -0.00071 -0.00019 -0.00075 -0.00104 -0.00197 -0.00117 -0.00211 -0.00119 -0.00213 -0.00006 0.00002 -0.00017 -0.00009 0.00011 0.00002 0.00022 0.00013 0.00002 0.00009 -0.00007 0.00001 -0.00012 -0.00014 -0.00003 -0.00005 0.00009 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00039 0.00076 0.00085 0.00012 -0.00043 -0.00004 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-0.00043 -0.00003 -0.00031 0.00554 0.00300 0.00474 0.00220 0.00436 0.00183 -0.00013 0.00002 -0.00027 -0.00013 0.00016 0.00001 0.00030 0.00016 0.00008 0.00018 -0.00007 0.00003 -0.00014 -0.00016 0.00001 -0.00001 0.00009 0.00005 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 0.00000 3.41276 3.54805 2.64589 1.88287 2.36359 2.65142 2.49605 2.70983 2.67480 2.66141 2.66199 2.69570 2.89235 2.06815 2.77287 2.66529 2.06717 2.07022 2.87593 2.08886 2.07984 2.69240 2.68609 2.66072 2.06777 2.66415 2.07226 2.67603 2.07017 2.67341 2.06981 2.07024 1.51820 1.90911 1.97345 2.01314 2.18027 2.08977 1.92878 2.24143 2.11297 2.09273 2.09754 2.09290 2.08690 2.07565 2.12062 1.99120 2.10273 2.18925 2.06586 2.11865 2.09867 2.11811 2.07900 2.08601 1.94456 1.91733 1.92899 1.86840 1.90598 1.89704 2.07392 2.13053 2.07874 2.09885 2.06701 2.11732 2.10137 2.09579 2.08603 2.13328 1.94442 2.20541 2.10025 2.08920 2.09373 2.09820 2.08992 2.09506 2.08896 2.09780 2.09642 0.00006 -3.14050 0.00032 3.13999 0.02648 -3.10250 0.00067 -3.13870 -0.00061 -3.14018 -0.00041 3.14024 3.13908 -0.00345 3.13782 -0.00603 -0.00147 3.13788 -3.13902 0.00229 0.00369 -3.13818 0.00595 -3.13333 -3.12880 0.01510 -0.00576 3.12357 3.12901 -0.02485 -2.05955 2.15615 0.06290 1.08888 -0.97860 -3.07185 -3.13639 0.00475 0.00306 -3.13898 0.00088 -3.12839 -3.14043 0.01348 1.83551 -1.29283 -2.35109 0.80376 -0.30026 2.85459 3.14091 -0.00018 -0.00025 -3.14134 -3.14110 0.00043 0.00005 3.14158 0.00026 -3.14127 3.14133 -0.00019 0.00015 3.14158 -3.14138 0.00005 -0.00006 -3.14155 3.14147 -0.00003 -0.00015 3.14135 -3.14158 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000516 0.000074 0.009871 0.002619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.664814e-06 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 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 6 9 16 30 16 5 9 6 8 10 8 11 12 20 13 11 21 22 16 23 24 14 15 17 25 18 26 19 27 19 28 29 1.8062 1.8771 1.3997 0.9963 1.251 1.4031 1.321 1.4339 1.4155 1.4083 1.4088 1.4265 1.5309 1.0944 1.4673 1.4104 1.0939 1.0955 1.5214 1.1051 1.1008 1.4248 1.4214 1.408 1.0942 1.4098 1.0966 1.4161 1.0955 1.4147 1.0953 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 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 6 16 5 4 4 6 1 1 5 8 8 11 5 5 7 1 1 4 6 6 11 7 7 10 7 7 7 16 16 23 9 9 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 30 9 6 8 8 5 10 10 11 12 12 7 20 20 4 13 13 11 21 21 10 22 22 16 23 24 23 24 24 14 15 15 17 25 25 18 26 26 3 12 12 19 27 27 19 28 28 18 29 29 86.984 109.374 113.0493 115.3543 124.9166 119.7291 110.5022 128.4232 121.0746 119.9017 120.1698 119.9268 119.5713 118.9214 121.507 114.1101 120.48 125.4098 118.3621 121.3904 120.2474 121.3601 119.111 119.5251 111.411 109.8967 110.4639 107.0479 109.219 108.7055 118.8286 122.0665 119.1048 120.2546 118.4296 121.3158 120.398 120.079 119.523 122.2413 111.397 126.3554 120.3354 119.7026 119.962 120.2181 119.745 120.0369 119.6891 120.1953 120.1157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 6 6 30 30 9 9 5 5 4 4 8 8 4 4 6 6 1 1 5 5 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 4 4 6 6 21 21 7 7 23 23 24 24 9 9 15 15 9 9 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 9 9 16 16 5 5 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 4 13 3 12 6 8 1 13 1 10 1 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 16 23 24 16 23 24 14 15 14 15 7 22 7 22 2 3 2 3 2 3 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 0.1146 -179.8909 -0.0757 179.8388 1.5768 -177.5617 0.0838 -179.868 0.0118 -179.8977 -0.1403 179.8647 179.8142 -0.1808 179.8702 -0.3045 -0.0797 179.7456 -179.8051 0.1857 0.1889 -179.8203 0.3225 -179.4981 -179.2034 0.976 -0.3175 178.9634 179.2095 -1.5095 -118.1725 123.35 3.4098 62.3018 -56.1757 -176.1159 -179.8614 0.1045 0.0428 -179.9914 0.0589 -179.2191 -179.932 0.79 104.8494 -74.2459 -134.9788 45.9259 -17.4535 163.4512 179.9683 -0.0113 0.0014 -179.9782 -179.9805 0.0243 -0.0147 179.9901 0.0101 -179.9917 179.9891 -0.0127 0.0166 180.0083 -179.9881 0.0035 -0.0083 -180.0005 179.9935 0.0013 -0.005 179.9871 -179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.046371 0.000000 6.421478 2.270390 0.000000 2.579319 6.905063 5.545811 0.000000 2.550458 5.836457 4.493851 1.387278 0.000000 1.724344 6.374369 4.884078 2.351526 1.398210 0.000000 4.484932 3.709250 2.839154 3.741161 2.430258 2.776316 0.000000 3.897875 4.512938 3.482917 2.495754 1.411839 2.417156 1.398022 0.000000 1.710462 7.983319 6.459005 1.312549 2.206084 2.421711 4.617969 3.566933 0.000000 2.827403 5.845920 4.463091 3.666656 2.449619 1.404103 2.424667 2.817729 3.820884 0.000000 4.066853 4.536905 3.450678 4.187565 2.805096 2.404732 1.390439 2.421410 4.714431 1.397148 0.000000 5.975143 2.382701 2.435304 4.993625 3.796095 4.268770 1.492458 2.498887 6.001898 3.786985 2.495171 0.000000 2.715889 9.299776 7.754599 2.444368 3.603195 3.830481 6.031719 4.901876 1.443916 5.212100 6.156088 7.378641 0.000000 3.984788 9.583881 8.093736 2.919867 4.269266 4.835091 6.644142 5.367497 2.457125 6.235193 7.005544 7.855495 1.394361 0.000000 3.011276 10.438180 8.855194 3.663560 4.632928 4.512399 7.002503 6.003751 2.458057 5.785776 6.908707 8.416646 1.394357 2.416185 0.000000 6.721869 1.359237 1.223398 5.705281 4.586977 5.065486 2.515059 3.343145 6.719284 4.576905 3.339602 1.515655 8.057783 8.416943 9.164063 0.000000 5.107189 10.942019 9.444565 4.305016 5.654019 6.147415 8.036753 6.755020 3.735467 7.544721 8.373780 9.241367 2.414995 1.394919 2.789853 9.790379 0.000000 4.390057 11.697435 10.104605 4.840298 5.933345 5.896947 8.335392 7.270778 3.736031 7.177746 8.292894 9.722786 2.414943 2.789808 1.394876 10.439557 2.415963 0.000000 5.270674 11.925344 10.367932 5.097392 6.360467 6.594518 8.789453 7.593123 4.232405 7.952541 8.942360 10.090204 2.788489 2.415914 2.416061 10.719989 1.394692 1.394945 0.000000 4.712529 4.391577 3.655587 2.772044 2.165323 3.402456 2.164838 1.086786 4.029398 3.904513 3.408444 2.714741 5.201162 5.399802 6.424198 3.413277 6.745590 7.590393 7.728449 0.000000 3.080606 6.609444 5.208371 4.526689 3.434639 2.175221 3.408206 3.903471 4.427021 1.085752 2.160928 4.655234 5.715546 6.859635 6.065292 5.377315 8.098597 7.437767 8.349811 4.990254 0.000000 4.961808 4.433687 3.599753 5.274467 3.892725 3.388168 2.155913 3.408664 5.758947 2.143525 1.087656 2.707434 7.194255 8.077835 7.879934 3.405731 9.440130 9.271318 9.973329 4.309964 2.470262 0.000000 6.470889 2.635570 3.112664 5.793551 4.522221 4.754673 2.131990 3.349943 6.703628 4.006603 2.633594 1.096689 8.111397 8.700899 9.049444 2.129501 10.087216 10.389304 10.856586 3.689346 4.702816 2.444191 0.000000 6.390576 2.604334 3.135153 5.028020 4.016349 4.754970 2.130237 2.630705 6.161279 4.514563 3.344042 1.096823 7.458374 7.802138 8.562149 2.130156 9.156127 9.811744 10.076235 2.445303 5.457112 3.682091 1.765156 0.000000 4.355292 8.882492 7.467878 2.659170 4.004023 4.837352 6.228546 4.887617 2.700665 6.203568 6.779772 7.312501 2.169442 1.087174 3.410452 7.780133 2.140372 3.876756 3.391710 4.742361 6.956874 7.861265 8.231399 7.184014 0.000000 2.653049 10.509791 8.929961 4.015960 4.714176 4.289138 6.938698 6.110499 2.741924 5.413700 6.644389 8.397772 2.192135 3.423361 1.085603 9.213459 3.873550 2.112883 3.373024 6.683700 5.523902 7.537748 8.919659 8.633220 4.343940 0.000000 6.076032 11.319725 9.879830 4.973429 6.345821 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74102 1.22737 0.97757 1.00625 1.08691 0.82516 1.79354 1.79952 1.80593 0.21063 0.20949 0.20902 0.65025 0.72824 0.80466 0.30934 0.47034 0.78112 1.13228 0.85945 0.95126 0.86703 1.08483 1.19785 1.19607 0.28734 0.42347 0.39423 1.13249 0.85919 0.97634 0.83871 1.21696 1.08891 1.08933 0.40485 0.38193 0.21637 1.15972 0.83027 0.88469 0.75052 0.92432 1.11200 0.90484 -0.08737 0.26406 0.25704 1.17430 0.81387 0.76927 0.29720 0.90621 0.88577 0.83226 -0.08763 -0.06765 0.16216 1.17426 0.81379 0.74566 0.65616 0.88604 0.92827 0.84883 0.01277 0.09490 0.25756 1.17432 0.81400 0.75699 0.33775 0.90622 0.91203 0.79898 -0.20402 -0.21317 0.13905 1.17433 0.81395 0.75060 0.56625 0.91389 0.92995 0.79001 0.10936 0.23539 0.23924 1.17433 0.81374 0.76540 0.61961 0.95885 0.85190 0.82140 -0.03614 0.20497 0.25031 1.17433 0.81407 0.74950 0.53336 0.90566 0.93211 0.79517 -0.01349 0.17223 0.21590 1.17434 0.81402 0.75342 0.53876 0.93282 0.91628 0.78790 0.18888 0.08540 0.22202 1.17415 0.81410 0.72373 0.71764 0.90371 0.93309 0.89610 0.13188 0.22604 0.16714 1.17427 0.81377 0.75731 0.39681 0.90819 0.94188 0.79899 -0.19763 -0.28306 0.19943 1.17435 0.81396 0.75534 0.54352 0.94721 0.93630 0.74751 0.11380 0.13667 0.21415 1.17432 0.81397 0.75170 0.54387 0.93136 0.94525 0.76487 0.02263 0.16358 0.24177 1.17461 0.81401 0.81050 0.20024 0.79295 0.76010 0.90373 0.09443 0.16185 0.11041 1.17438 0.81409 0.75534 0.51553 0.92587 0.94673 0.75349 -0.03486 0.14133 0.24344 1.17437 0.81409 0.75501 0.51544 0.93540 0.93532 0.75560 0.06401 0.05889 0.24001 1.17439 0.81411 0.75802 0.51007 0.94783 0.92325 0.75003 0.14398 -0.01858 0.23622 0.51688 0.22004 0.51842 0.23504 0.51942 0.23911 0.51007 0.23037 0.50968 0.22648 0.51527 0.21006 0.51941 0.23794 0.52009 0.24361 0.52035 0.24515 0.52018 0.24277 0.47731 0.14142 0.4584 0.8586 -0.8140 1.2688 -85.6415 -104.5010 -124.3092 -1.1253 -3.0087 0.4454 19.1757 0.3163 -19.4920 -1.1253 -3.0087 0.4454 39.9792 -40.0431 -14.1427 16.3256 -43.8690 15.8409 12.1826 -11.2994 5.9682 -3.2655 -7380.5851 -1092.8618 -314.6999 -169.1540 259.6766 54.6764 -14.1557 -2.2790 -14.4528 -1419.1629 -1684.4477 -261.9916 -102.4040 40.8229 5.1232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.523395 0.000000 7.203299 2.322146 0.000000 2.700812 6.286133 6.758581 0.000000 2.670690 5.266359 5.452340 1.403087 0.000000 1.806164 5.839741 5.473951 2.397474 1.433930 0.000000 4.612460 3.375561 3.198322 3.759584 2.440549 2.821853 0.000000 4.024441 4.045719 4.450896 2.499147 1.415468 2.464293 1.408752 0.000000 1.877144 7.376223 7.620098 1.320952 2.272636 2.535572 4.703410 3.619606 0.000000 2.899478 5.412125 4.530534 3.707820 2.474675 1.408278 2.473514 2.862843 3.941746 0.000000 4.159303 4.222607 3.255398 4.217281 2.818442 2.420661 1.426507 2.454206 4.819977 1.410407 0.000000 6.141914 2.414040 2.477107 5.047218 3.847180 4.352510 1.530874 2.548694 6.116427 3.867489 2.560755 0.000000 2.910510 8.656380 9.044755 2.478749 3.685964 3.974512 6.126469 4.957287 1.467346 5.369706 6.287141 7.493614 0.000000 4.226564 8.910474 9.624422 2.924774 4.316175 4.977017 6.672455 5.352497 2.489814 6.382647 7.100060 7.882857 1.424754 0.000000 3.200923 9.823992 10.017920 3.758744 4.786990 4.716593 7.192973 6.147083 2.527487 6.020865 7.129461 8.634029 1.421425 2.453672 0.000000 6.877265 1.399695 1.250982 5.995319 4.777696 5.109653 2.521647 3.595316 6.998612 4.438069 3.120135 1.521397 8.382537 8.814887 9.471777 0.000000 5.365850 10.243111 11.017155 4.332230 5.720370 6.314229 8.079786 6.752966 3.786010 7.722452 8.492244 9.274970 2.456391 1.407999 2.825676 10.199641 0.000000 4.605814 11.046927 11.363651 4.934385 6.084634 6.113684 8.515625 7.399059 3.813055 7.429044 8.518807 9.921654 2.456834 2.827957 1.409814 10.772974 2.447710 0.000000 5.526451 11.241512 11.822974 5.169841 6.480870 6.801809 8.910317 7.664487 4.308050 8.183808 9.128021 10.212776 2.841081 2.449865 2.448802 11.106240 1.416098 1.414719 0.000000 4.833511 3.987050 4.903441 2.754585 2.167858 3.450665 2.189469 1.094413 4.041336 3.957051 3.457366 2.777700 5.199939 5.301133 6.512889 3.849434 6.651759 7.652065 7.717372 0.000000 3.137654 6.200921 5.000446 4.584354 3.473130 2.187402 3.462612 3.956685 4.571549 1.093915 2.177221 4.737416 5.910537 7.059908 6.337747 5.148568 8.338099 7.739771 8.641431 5.050940 0.000000 5.062511 4.252234 2.708243 5.312563 3.913745 3.415710 2.180708 3.439405 5.881166 2.170743 1.095470 2.748335 7.345714 8.190089 8.128629 2.967406 9.579007 9.528652 10.186017 4.357090 2.501351 0.000000 6.611635 3.211243 2.709762 5.718349 4.485046 4.829742 2.171714 3.285219 6.726515 4.174474 2.834661 1.105105 8.119141 8.559876 9.212016 2.126435 9.951053 10.517806 10.855200 3.570741 4.919164 2.750358 0.000000 6.572302 2.434633 3.315922 5.029368 4.042972 4.858326 2.175674 2.631183 6.229605 4.647032 3.469776 1.100763 7.507452 7.696894 8.752204 2.151483 9.050699 9.963309 10.101697 2.400385 5.608800 3.812864 1.792534 0.000000 4.545282 8.179142 9.078054 2.571293 3.951866 4.893756 6.140946 4.758002 2.672847 6.255900 6.768324 7.217709 2.170634 1.094221 3.436964 8.174622 2.186621 3.921987 3.449534 4.521506 7.064124 7.862764 7.923939 6.913696 0.000000 2.719312 9.885016 9.832061 4.085689 4.846972 4.447968 7.134935 6.257880 2.765782 5.618689 6.854577 8.633783 2.187563 3.451058 1.096598 9.413839 3.922250 2.171119 3.438799 6.791213 5.758790 7.780673 9.155564 8.887707 4.345141 0.000000 6.346272 10.604988 11.567647 4.985817 6.388651 7.140889 8.649921 7.274690 4.659073 8.543529 9.201059 9.734514 3.447312 2.170509 3.921163 10.670896 1.095487 3.441000 2.180586 7.017319 9.230108 10.295687 10.430688 9.394722 2.519592 5.017736 0.000000 5.176596 11.951147 12.146876 5.895393 6.959427 6.822316 9.361657 8.315020 4.696834 8.066534 9.242958 10.806464 3.446960 3.923255 2.172442 11.627178 3.441551 1.095299 2.179995 8.639239 8.251044 10.210693 11.374128 10.911152 5.017263 2.493613 4.347940 0.000000 6.585054 12.268778 12.901640 6.243246 7.567851 7.894625 9.992471 8.731272 5.403541 9.273269 10.223504 11.277492 3.936606 3.442023 3.441083 12.170961 2.183124 2.181028 1.095525 8.741460 9.711252 11.281337 11.923483 11.134467 4.357300 4.341660 2.514206 2.512656 0.000000 8.109438 0.996306 2.400652 7.037961 6.013325 6.467673 4.161235 4.886345 8.063197 5.951871 4.803119 3.282177 9.336097 9.627229 10.454063 1.969007 10.944072 11.678157 11.906308 4.893472 6.636424 4.696522 3.988677 3.418712 8.930292 10.473405 11.319045 12.553206 12.927848 0.000000 1.0248802 0.1348303 0.1226366 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8206 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1179.96424079963 -1179.86748116028 0.096759639350 -1180.22043578038 -0.352954620100 -1180.14099730798 0.079438472396 -1180.33046814976 -0.189470841774 -1180.36328294032 -0.032814790567 -1180.36509915466 -0.001816214336 -1180.36524614549 -0.000146990829 -1180.36529112975 -0.000044984266 -1180.36529405587 -0.000002926119 -1180.36521178522 0.000082270650 -1180.36521154367 0.000000241548 -1180.36521205961 -0.000000515932 -1180.36521220773 -0.000000148121 -1180.36521222452 -0.000000016793 -1180.36521222607 -0.000000001553 -1180.36521222615 -0.000000000077 -1180.36521222614 0.000000000015 -1180.36521223 18 1.176951905440e+03 -5.535363174608e+03 1.795259706190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80358006e-01 3.37817672e-01 -3.20239618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 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 -0.016762887 0.070549749 0.025565356 0.021987633 -0.006565974 -0.021570886 -0.012074231 -0.003054242 0.039583131 0.006489240 -0.019818788 -0.005631668 0.020955409 -0.023222460 -0.008914801 0.028234173 0.017681718 0.001897155 -0.000993631 -0.018630856 -0.005700241 -0.004474751 -0.002379621 -0.000675212 -0.020742259 -0.035725571 -0.010232529 -0.004429092 0.003864115 0.001988568 -0.002574896 0.020654499 0.007268749 0.005520911 -0.002283276 -0.006290347 0.010238368 0.002178154 -0.001116897 -0.001874290 -0.019353295 -0.000333737 -0.016790397 0.011916999 -0.000123025 -0.012335614 0.011437847 -0.018820861 -0.000190232 -0.009202262 0.000018447 -0.006327700 0.006582831 0.000351612 -0.014551860 -0.003055859 0.000508121 -0.000892350 -0.005295652 -0.001718505 -0.000618047 0.005507590 0.001803558 0.005210956 0.002400742 0.000289244 0.006234897 0.001570252 -0.003346282 0.003785359 -0.003965034 -0.004519290 0.007213957 0.000444019 -0.000454797 0.007935118 0.005326426 -0.000180718 -0.001433797 -0.006131218 0.000295024 -0.004101015 0.004685677 -0.000114909 -0.006559661 -0.001572540 0.000222816 0.003920690 -0.004543969 0.009952925 0.070549749 0.013591608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.34075593194 -1180.38962181666 -0.048865884723 -1180.38369751926 0.005924297401 -1180.39041030496 -0.006712785695 -1180.39081525020 -0.000404945245 -1180.39084995608 -0.000034705876 -1180.39085163284 -0.000001676761 -1180.39095408081 -0.000102447973 -1180.39095416466 -0.000000083852 -1180.39095418580 -0.000000021140 -1180.39095445345 -0.000000267642 -1180.39095447280 -0.000000019349 -1180.39095447410 -0.000000001305 -1180.39095447415 -0.000000000049 -1180.39095447418 -0.000000000025 -1180.39095447 15 1.175524748479e+03 -5.473180379007e+03 1.764962306848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.120825 -18.819453 -18.774609 -14.014768 -10.047409 -9.980977 -9.951886 -9.950246 -9.936204 -9.934080 -9.929284 -9.925045 -9.921275 -9.919302 -9.918754 -9.918456 -9.916882 -9.916809 -9.915701 -7.722072 -5.743824 -5.739886 -5.733255 -1.024868 -0.944527 -0.897283 -0.796423 -0.786225 -0.744840 -0.723482 -0.700533 -0.687760 -0.680053 -0.648585 -0.593082 -0.572062 -0.559566 -0.553434 -0.538463 -0.511222 -0.472213 -0.460026 -0.444066 -0.443129 -0.434594 -0.421854 -0.410369 -0.409311 -0.402816 -0.390924 -0.387774 -0.384174 -0.379741 -0.360097 -0.350081 -0.346369 -0.341481 -0.332322 -0.323302 -0.314077 -0.308674 -0.304893 -0.283726 -0.274924 -0.254430 -0.241389 -0.238135 -0.235392 -0.216202 -0.208145 -0.096056 -0.064443 -0.048282 -0.042902 -0.034156 -0.023487 0.004582 0.030925 0.034471 0.087890 0.096902 0.100082 0.103429 0.104947 0.116498 0.123360 0.130044 0.139040 0.144600 0.153263 0.156315 0.158392 0.166757 0.175576 0.177327 0.199651 0.206798 0.212502 0.218040 0.230299 0.244424 0.249914 0.253473 0.259020 0.267840 0.274568 0.284848 0.296090 0.305840 0.311426 0.317608 0.322416 0.323596 0.328234 0.330236 0.346088 0.352473 0.354414 0.358625 0.359066 0.365246 0.379220 0.380914 0.382106 0.384049 0.389233 0.398546 0.402301 0.407841 0.409533 0.411321 0.417835 0.427129 0.442445 0.452535 0.455339 0.472273 0.476563 0.489149 0.490461 0.505533 0.513714 0.527269 0.537887 0.557295 0.580271 0.584272 0.600242 0.606255 0.611097 0.622023 0.628023 0.634784 0.641769 0.651712 0.654254 0.668435 0.673891 0.702614 0.712275 0.736187 0.744496 0.769231 0.793619 0.800150 0.815103 0.860220 0.877146 0.896896 0.902557 0.929132 0.942762 0.951142 0.953862 0.972676 0.981848 0.996778 1.011264 1.031141 1.047381 1.055444 1.070064 1.114588 1.126407 1.137477 1.170191 1.189740 1.205148 1.274622 1.294970 1.319841 1.338631 1.426938 1.474815 1.493592 1.582463 1.650600 5.090751 5.135439 5.266883 7.512811 22.264950 22.358645 22.415302 22.499807 22.540100 22.547340 22.568186 22.595123 22.628006 22.648525 22.671077 22.685238 22.695821 22.766485 22.776127 31.554006 41.439180 41.509155 191.788521 121.095806 29.116191 29.117240 22.045105 15.957848 15.953989 15.953665 15.952871 15.953791 15.956097 15.954836 15.955013 15.954418 15.956007 15.953631 15.955774 15.955528 15.954867 15.954453 18.392605 17.454723 17.459797 17.471004 2.513642 2.856754 1.840558 1.516384 1.541205 1.860096 1.704214 1.704447 1.614971 1.727019 1.846197 1.638323 1.762778 1.607616 1.504918 1.605482 1.465277 1.219675 1.516616 1.468660 1.374926 1.512112 2.077019 1.449508 1.484335 1.380518 1.551508 1.116828 1.224064 1.458000 1.499384 1.753884 1.806819 1.317049 1.571713 1.475587 1.455383 1.149998 1.636702 2.396737 1.457564 1.234724 2.288164 1.179696 1.973905 1.568195 1.377963 1.587799 2.133468 1.408667 1.603468 1.642194 2.049682 1.736174 1.835223 2.189430 1.659993 1.274994 1.645612 1.671025 1.396557 1.675122 1.142908 1.260402 1.231569 1.352882 1.482476 1.341611 1.488048 1.580357 1.534103 1.294952 1.504294 1.309324 1.095506 1.320981 1.660230 1.333980 1.408378 1.368146 1.321224 1.430271 1.354590 1.377690 1.426198 1.640496 1.578662 1.821728 1.522555 1.503395 1.727144 1.977008 1.622425 1.793498 1.985911 1.932141 1.898911 1.886072 1.565190 1.686369 1.901794 1.583362 1.985727 1.807715 1.739684 1.909001 1.874073 1.952813 1.973406 2.279088 2.332544 1.939055 1.908198 2.608723 1.558261 2.037138 2.704788 1.888641 2.553882 2.617618 1.866359 2.151835 2.574738 2.705576 2.470879 2.691845 2.730371 2.646788 2.894013 2.187658 2.166849 2.112386 2.453030 2.423425 2.178044 2.267266 2.708786 2.414088 2.407735 2.810572 2.564381 2.630035 2.663867 2.762476 2.699552 2.789088 2.865092 2.992263 2.916522 2.906242 2.693225 2.890341 2.987782 2.964608 2.906209 2.806071 2.980908 2.935125 2.827218 2.761153 2.690433 2.844444 3.117954 2.569395 2.698484 2.797747 2.739876 2.731284 2.736454 2.973369 2.965617 4.081236 4.817264 5.109208 13.839299 13.881332 13.865520 29.838935 57.410009 57.410188 57.401255 57.411452 57.411511 57.406338 57.407804 57.400037 57.397427 57.387918 57.396971 57.393945 57.397879 57.380493 57.384195 80.067268 105.854719 105.844357 495.383408 1.175524748479D+03 PT8190.400S Sat May 6 23:29:20 2017 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 S O O N 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 0.363630 -0.393833 -0.205083 -0.000085 0.314231 -0.418244 0.577860 -0.522972 -0.424368 -0.278855 -0.413863 -0.687583 0.490037 -0.382805 -0.353323 0.177170 -0.235339 -0.248155 -0.239333 0.263078 0.246534 0.241465 0.259558 0.263835 0.274670 0.242647 0.236301 0.234504 0.237044 0.381277 0.00000 -9.98098 -9.95189 -9.95025 -9.93620 -9.93408 -9.92928 -9.92505 -9.92127 -9.91930 -9.91875 -9.91846 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22728 0.97881 1.00603 1.08734 0.86444 1.79138 1.79713 1.80629 0.21149 0.21063 0.20967 0.61412 0.68731 0.79862 0.34920 0.54139 0.84139 1.13239 0.85935 0.95801 0.88205 1.20566 1.12134 1.11283 0.44627 0.35093 0.33588 1.13255 0.85916 0.97773 0.85140 1.06815 1.13810 1.16766 0.34007 0.32066 0.37971 1.15973 0.83029 0.88328 0.75398 0.92492 1.10511 0.90192 -0.06985 0.27341 0.27420 1.17436 0.81393 0.76880 0.32118 0.88714 0.87799 0.82901 -0.08046 -0.13485 0.16176 1.17440 0.81383 0.74149 0.69601 0.86566 0.90158 0.82407 0.03488 0.08420 0.25827 1.17440 0.81403 0.75501 0.38754 0.88700 0.89805 0.79473 -0.17140 -0.21028 0.18052 1.17435 0.81397 0.75029 0.57477 0.90793 0.93079 0.78494 0.14384 0.23668 0.23809 1.17457 0.81377 0.76114 0.67827 0.93355 0.79538 0.79000 -0.04179 0.19214 0.25936 1.17436 0.81409 0.74977 0.54661 0.89841 0.93309 0.79014 -0.01749 0.16494 0.22144 1.17438 0.81405 0.75237 0.56565 0.93715 0.90012 0.77447 0.17621 0.06111 0.21296 1.17419 0.81415 0.72404 0.72009 0.87601 0.95691 0.87753 0.10907 0.23288 0.13711 1.17434 0.81384 0.75379 0.45247 0.88955 0.91654 0.80552 -0.19547 -0.26886 0.15895 1.17439 0.81399 0.75550 0.56091 0.94125 0.90546 0.75909 0.10953 0.14141 0.21805 1.17438 0.81400 0.75230 0.56105 0.91837 0.92128 0.77143 0.04533 0.16740 0.23158 1.17472 0.81393 0.81300 0.24279 0.79277 0.78478 0.83257 0.14420 0.05981 0.13089 1.17441 0.81412 0.75481 0.53014 0.91371 0.92443 0.76790 -0.03587 0.14792 0.22954 1.17441 0.81412 0.75486 0.52878 0.92464 0.91115 0.77058 0.06535 0.05837 0.23038 1.17444 0.81415 0.75804 0.52828 0.93817 0.89849 0.75894 0.13838 0.01121 0.21547 0.51224 0.22232 0.51372 0.23922 0.51157 0.22321 0.50539 0.24546 0.50927 0.24457 0.51164 0.21252 0.51497 0.25067 0.51541 0.25272 0.51549 0.25387 0.51534 0.25142 0.47285 0.14876 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 S O O N 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 0.236395 -0.404706 -0.235200 -0.036982 0.381127 -0.394383 0.490399 -0.555657 -0.356386 -0.275353 -0.368469 -0.621991 0.499335 -0.379588 -0.357116 0.210537 -0.221122 -0.232634 -0.235567 0.265447 0.247066 0.265217 0.249148 0.246154 0.275836 0.234365 0.231869 0.230638 0.233237 0.378383 0.00000 -4.51615574e-01 -2.73257936e-01 -6.64889430e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1479 -0.6946 -0.1690 1.3523 -100.2305 -109.7346 -117.6858 -6.1492 -2.9157 1.0542 8.9865 -0.5177 -8.4688 -6.1492 -2.9157 1.0542 -123.3393 -52.4038 4.6170 -7.1538 -89.6327 8.6047 38.1484 -29.8023 3.7549 -27.8739 -8755.9140 -1176.4915 -300.0110 -443.9260 -18.9850 -7.2213 -40.3418 46.4221 -89.3694 -1648.7144 -1580.0567 -252.8719 -99.8678 43.3677 -93.9930 0 -1180.3909545 8.539E-9 1.43E-4 6.68124,-0.3848759,-6.2963642,-4.5717883,-2.1677463,0.7838019 C01 [X(C15H11N1O2S1)] -0.4516156 -0.2732579 -0.0664889 @ 0.000148984 -0.000063723 0.000046146 0.000044993 -0.000435405 0.000178814 -0.000121046 -0.000411402 -0.000223374 0.000012239 0.000136186 0.000003797 0.000056036 -0.000094202 0.000084770 -0.000202707 0.000075444 -0.000066231 0.000032942 -0.000046407 -0.000168762 0.000063882 0.000037063 0.000071771 -0.000035183 -0.000095788 -0.000051668 0.000056011 0.000042108 0.000025882 0.000054891 -0.000022977 0.000012604 -0.000350267 -0.000268130 -0.000123312 -0.000018309 0.000017745 0.000013977 -0.000003458 0.000019613 0.000000533 0.000001936 -0.000012475 -0.000038976 0.000035857 0.000860442 0.000388522 0.000007591 0.000002677 -0.000003246 -0.000002788 -0.000004114 0.000001682 0.000004959 0.000011520 0.000008705 0.000016280 0.000007383 -0.000033771 0.000003385 -0.000017652 -0.000005161 -0.000004190 0.000031360 -0.000008548 -0.000003282 0.000147418 -0.000168115 0.000126818 0.000121769 0.000028843 -0.000007747 -0.000001184 -0.000000381 -0.000019555 -0.000005593 0.000009314 0.000000157 0.000002831 0.000000989 0.000004738 0.000000974 0.000003052 0.000002850 0.000002859 -0.000002794 0.000093983 -0.000038343 0.000014937 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000037534 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18438.inp" -scrdir="/scratch/" chk=000037534-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 000037534 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 32 16 16 14 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 31.9720718 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 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 2 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 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| 0.000875 0.000150 0.019473 0.005595 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.500086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.3023636042 220 512 220 70 70 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 30 30 30 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.523395 0.000000 7.203299 2.322147 0.000000 2.700812 6.286133 6.758581 0.000000 2.670689 5.266360 5.452341 1.403087 0.000000 1.806164 5.839741 5.473951 2.397474 1.433930 0.000000 4.612459 3.375562 3.198322 3.759583 2.440549 2.821854 0.000000 4.024441 4.045719 4.450896 2.499147 1.415468 2.464294 1.408751 0.000000 1.877144 7.376223 7.620098 1.320952 2.272636 2.535572 4.703410 3.619607 0.000000 2.899478 5.412125 4.530534 3.707820 2.474675 1.408279 2.473514 2.862844 3.941747 0.000000 4.159304 4.222607 3.255398 4.217282 2.818443 2.420661 1.426507 2.454206 4.819977 1.410407 0.000000 6.141914 2.414040 2.477107 5.047218 3.847180 4.352511 1.530875 2.548694 6.116427 3.867489 2.560755 0.000000 2.910510 8.656380 9.044755 2.478749 3.685964 3.974512 6.126469 4.957288 1.467346 5.369706 6.287141 7.493614 0.000000 4.226563 8.910473 9.624422 2.924774 4.316175 4.977017 6.672455 5.352497 2.489813 6.382647 7.100060 7.882857 1.424753 0.000000 3.200923 9.823992 10.017921 3.758744 4.786990 4.716593 7.192973 6.147084 2.527486 6.020866 7.129462 8.634029 1.421425 2.453672 0.000000 6.877265 1.399695 1.250983 5.995319 4.777696 5.109653 2.521647 3.595315 6.998612 4.438070 3.120135 1.521397 8.382537 8.814886 9.471777 0.000000 5.365849 10.243111 11.017155 4.332229 5.720369 6.314228 8.079786 6.752966 3.786009 7.722452 8.492244 9.274970 2.456390 1.407999 2.825676 10.199640 0.000000 4.605813 11.046926 11.363650 4.934385 6.084633 6.113683 8.515625 7.399060 3.813054 7.429044 8.518807 9.921654 2.456833 2.827956 1.409814 10.772973 2.447709 0.000000 5.526451 11.241512 11.822975 5.169841 6.480870 6.801809 8.910317 7.664488 4.308050 8.183809 9.128022 10.212776 2.841080 2.449865 2.448802 11.106240 1.416098 1.414719 0.000000 4.833511 3.987050 4.903441 2.754585 2.167859 3.450665 2.189468 1.094412 4.041336 3.957051 3.457365 2.777699 5.199940 5.301133 6.512889 3.849433 6.651759 7.652065 7.717373 0.000000 3.137654 6.200922 5.000447 4.584354 3.473130 2.187403 3.462613 3.956686 4.571550 1.093915 2.177222 4.737416 5.910538 7.059908 6.337747 5.148568 8.338099 7.739770 8.641431 5.050940 0.000000 5.062512 4.252234 2.708243 5.312563 3.913745 3.415710 2.180709 3.439405 5.881166 2.170743 1.095470 2.748335 7.345715 8.190089 8.128629 2.967406 9.579007 9.528652 10.186018 4.357089 2.501352 0.000000 6.611636 3.211243 2.709763 5.718349 4.485047 4.829742 2.171714 3.285219 6.726515 4.174474 2.834661 1.105105 8.119141 8.559876 9.212016 2.126435 9.951053 10.517806 10.855201 3.570741 4.919164 2.750357 0.000000 6.572302 2.434633 3.315922 5.029368 4.042972 4.858327 2.175673 2.631182 6.229605 4.647032 3.469775 1.100762 7.507452 7.696894 8.752204 2.151482 9.050699 9.963308 10.101697 2.400385 5.608800 3.812863 1.792534 0.000000 4.545282 8.179141 9.078053 2.571293 3.951865 4.893756 6.140946 4.758002 2.672847 6.255900 6.768324 7.217709 2.170634 1.094221 3.436965 8.174621 2.186621 3.921987 3.449535 4.521506 7.064124 7.862764 7.923939 6.913696 0.000000 2.719311 9.885015 9.832061 4.085689 4.846971 4.447968 7.134934 6.257880 2.765782 5.618689 6.854577 8.633783 2.187564 3.451059 1.096599 9.413838 3.922251 2.171120 3.438800 6.791213 5.758789 7.780673 9.155564 8.887707 4.345142 0.000000 6.346271 10.604987 11.567647 4.985817 6.388650 7.140888 8.649921 7.274690 4.659073 8.543529 9.201059 9.734514 3.447311 2.170508 3.921163 10.670895 1.095487 3.441000 2.180587 7.017318 9.230108 10.295686 10.430688 9.394721 2.519592 5.017736 0.000000 5.176596 11.951147 12.146876 5.895393 6.959427 6.822316 9.361657 8.315020 4.696834 8.066535 9.242959 10.806464 3.446960 3.923255 2.172442 11.627178 3.441551 1.095299 2.179994 8.639239 8.251043 10.210693 11.374128 10.911152 5.017263 2.493613 4.347940 0.000000 6.585054 12.268777 12.901640 6.243246 7.567850 7.894625 9.992471 8.731272 5.403540 9.273269 10.223504 11.277492 3.936605 3.442023 3.441083 12.170961 2.183124 2.181027 1.095525 8.741460 9.711252 11.281337 11.923483 11.134467 4.357300 4.341660 2.514206 2.512656 0.000000 8.109438 0.996306 2.400652 7.037961 6.013325 6.467673 4.161235 4.886345 8.063197 5.951870 4.803119 3.282177 9.336097 9.627229 10.454063 1.969007 10.944072 11.678156 11.906308 4.893471 6.636424 4.696522 3.988677 3.418712 8.930291 10.473404 11.319045 12.553205 12.927848 0.000000 C15H11NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,14,15,11,10,8,12,7,13,5,6,16,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30SOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;;s5s7;s1s4;s6;s7s10;s7;s9;s13;s13;s2s3s12;s14;s15;s17s18;s8;s10;s11;s12;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0248802 0.1348303 0.1226366 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= 9870 NPrTT= 50517 LenC2= 8206 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.64D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1180.01946163996 -1179.86024310580 0.159218534158 -1180.22994655799 -0.369703452193 -1180.21834376293 0.011602795060 -1180.34715382796 -0.128810065024 -1180.38838610400 -0.041232276049 -1180.39060641734 -0.002220313333 -1180.39080186357 -0.000195446235 -1180.39089829136 -0.000096427784 -1180.39090241043 -0.000004119069 -1180.39097590100 -0.000073490574 -1180.39097545745 0.000000443547 -1180.39097618351 -0.000000726053 -1180.39097633530 -0.000000151794 -1180.39097637720 -0.000000041896 -1180.39097638080 -0.000000003599 -1180.39097638093 -0.000000000137 -1180.39097638096 -0.000000000027 -1180.39097638096 0.000000000000 -1180.39097638 19 1.175524637991e+03 -5.473180381323e+03 1.764962403347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906169. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 9.80D+02 2.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 2.05D+02 2.70D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.20D+00 9.42D-02. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 9.24D-04 2.65D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 2.13D-07 5.14D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 2.08D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 2.44D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.538 17.574 188.409 -13.691 10.974 88.454 645.500 29.832 455.815 -41.242 44.210 141.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.200S Sat May 6 23:36:58 2017 -88.12082 -18.81945 -18.77461 -14.01476 -10.04740 -9.98097 -9.95189 -9.95025 -9.93620 -9.93409 -9.92928 -9.92504 -9.92127 -9.91930 -9.91875 -9.91846 -9.91689 -9.91682 -9.91571 -7.72207 -5.74382 -5.73988 -5.73325 -1.02486 -0.94452 -0.89728 -0.79642 -0.78623 -0.74484 -0.72348 -0.70053 -0.68776 -0.68005 -0.64858 -0.59308 -0.57206 -0.55957 -0.55343 -0.53846 -0.51122 -0.47222 -0.46002 -0.44407 -0.44313 -0.43459 -0.42185 -0.41037 -0.40931 -0.40282 -0.39092 -0.38777 -0.38418 -0.37974 -0.36009 -0.35008 -0.34637 -0.34148 -0.33232 -0.32330 -0.31408 -0.30868 -0.30489 -0.28372 -0.27492 -0.25443 -0.24139 -0.23814 -0.23539 -0.21620 -0.20815 -0.09605 -0.06444 -0.04828 -0.04290 -0.03415 -0.02348 0.00459 0.03093 0.03447 0.08789 0.09691 0.10008 0.10343 0.10495 0.11650 0.12336 0.13005 0.13904 0.14461 0.15327 0.15633 0.15839 0.16675 0.17560 0.17734 0.19967 0.20680 0.21253 0.21805 0.23032 0.24446 0.24992 0.25347 0.25904 0.26784 0.27453 0.28485 0.29612 0.30584 0.31144 0.31762 0.32243 0.32360 0.32824 0.33024 0.34612 0.35249 0.35442 0.35862 0.35907 0.36524 0.37922 0.38088 0.38210 0.38406 0.38923 0.39847 0.40230 0.40784 0.40951 0.41134 0.41782 0.42713 0.44246 0.45250 0.45534 0.47228 0.47656 0.48917 0.49045 0.50555 0.51372 0.52727 0.53792 0.55728 0.58027 0.58426 0.60025 0.60624 0.61112 0.62202 0.62802 0.63480 0.64178 0.65167 0.65419 0.66844 0.67388 0.70260 0.71228 0.73622 0.74448 0.76926 0.79361 0.80015 0.81510 0.86022 0.87715 0.89689 0.90257 0.92915 0.94280 0.95114 0.95385 0.97266 0.98187 0.99676 1.01126 1.03113 1.04736 1.05542 1.07007 1.11462 1.12642 1.13747 1.17021 1.18975 1.20516 1.27461 1.29498 1.31989 1.33865 1.42693 1.47482 1.49359 1.58249 1.65059 5.09075 5.13545 5.26690 7.51281 22.26495 22.35864 22.41531 22.49981 22.54010 22.54734 22.56818 22.59512 22.62801 22.64852 22.67108 22.68524 22.69582 22.76648 22.77613 31.55401 41.43918 41.50916 191.78852 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 S O O N 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 0.236428 -0.404744 -0.235227 -0.037076 0.381102 -0.394351 0.490169 -0.555665 -0.356246 -0.275245 -0.368303 -0.621920 0.499206 -0.379659 -0.357054 0.210634 -0.221071 -0.232627 -0.235585 0.265418 0.247027 0.265194 0.249139 0.246127 0.275867 0.234330 0.231857 0.230641 0.233249 0.378385 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 S O O N C C C C C C C C C C C C C C C 0.236428 -0.026359 -0.235227 -0.037076 0.381102 -0.394351 0.490169 -0.290247 -0.356246 -0.028218 -0.103110 -0.126655 0.499206 -0.103792 -0.122724 0.210634 0.010786 -0.001985 -0.002336 0.00000 -4.55276313e-01 -2.74348628e-01 -2.71479212e-02 3.61537716e+02 1.75742666e+01 1.88408527e+02 -1.36912309e+01 1.09742814e+01 8.84536801e+01 -4.6166 -0.0016 -0.0012 0.0019 5.4369 6.5854 21.5090 26.9300 33.5216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5036 26.9244 33.4146 60.9253 74.7843 94.4326 149.0757 166.4231 219.6919 259.7756 292.0206 318.6203 331.9283 373.6323 397.9877 399.2021 432.4242 465.7978 474.8995 526.9561 563.0451 575.8902 597.2977 610.9567 626.7719 643.5872 659.5936 675.4093 693.5618 714.5917 742.8835 779.5646 781.2495 818.7449 851.7782 859.6082 899.2248 906.4851 920.9945 936.1471 962.3997 964.9333 984.8837 988.1698 1003.9916 1026.7318 1044.3694 1063.2543 1087.1421 1139.1945 1158.6763 1173.8317 1182.3053 1190.6137 1215.5304 1256.0472 1273.1614 1287.8527 1320.5753 1326.6810 1377.5870 1383.5990 1430.5450 1437.5617 1451.8321 1457.6725 1470.9241 1528.2255 1558.4247 1583.6886 1608.7338 1618.6075 1659.4624 3020.7981 3104.2347 3125.7502 3133.8069 3144.4194 3147.2354 3158.0939 3162.0120 3166.3378 3172.5124 3506.0372 6.4186 6.9651 4.9074 5.6910 8.3283 5.6071 7.9944 4.8887 5.2054 6.6194 5.9825 6.0862 6.0690 5.7017 3.1700 2.8105 3.1580 3.8779 3.9421 4.2408 7.5866 3.3569 4.7224 6.4001 4.7528 8.3845 1.7431 6.0034 1.7621 5.3062 4.1262 1.9123 3.8349 1.7441 1.2563 2.7337 4.0221 2.1997 2.4987 1.4385 2.2225 1.4742 1.3804 6.2132 1.3350 2.1640 6.1882 1.9622 1.6006 2.0204 1.4993 1.0569 1.2327 1.1176 3.0293 1.9003 1.4574 2.4377 1.3544 2.2655 3.7345 7.8655 3.6795 2.4681 1.9223 1.3960 2.5155 7.5311 6.4482 6.0434 6.1809 6.9502 8.4924 1.0622 1.1001 1.0865 1.0878 1.0884 1.0928 1.0927 1.0964 1.0971 1.0999 1.0639 0.0017 0.0030 0.0032 0.0124 0.0274 0.0295 0.1047 0.0798 0.1480 0.2632 0.3006 0.3640 0.3940 0.4690 0.2958 0.2639 0.3479 0.4957 0.5238 0.6938 1.4170 0.6559 0.9926 1.4075 1.1001 2.0462 0.4468 1.6135 0.4994 1.5964 1.3416 0.6847 1.3791 0.6888 0.5370 1.1902 1.9162 1.0650 1.2487 0.7427 1.2128 0.8087 0.7889 3.5746 0.7928 1.3441 3.9767 1.3070 1.1145 1.5448 1.1860 0.8580 1.0152 0.9334 2.6370 1.7664 1.3919 2.3821 1.3916 2.3493 4.1757 8.8715 4.4365 3.0051 2.3873 1.7476 3.2067 10.3629 9.2270 8.9304 9.4247 10.7282 13.7789 5.7109 6.2459 6.2542 6.2942 6.3403 6.3775 6.4211 6.4590 6.4805 6.5223 7.7049 0.5322 1.9028 0.8829 2.2514 0.2967 1.9377 0.2614 0.0204 0.3159 1.4606 0.9116 0.5324 3.8101 1.6612 2.6361 0.0397 1.8709 7.7715 6.7484 60.0207 0.3591 20.1485 6.4853 7.0777 19.5809 37.9032 137.0499 5.6167 51.1371 30.1310 1.2880 62.6171 0.2876 43.3040 0.1061 6.5709 25.2990 20.1844 34.8283 4.9568 22.2489 8.5262 0.3190 0.2561 0.5219 5.3778 20.7299 225.4264 7.6174 9.8946 17.2055 0.3542 26.7463 5.6252 13.1864 7.5908 2.3158 21.3019 6.1640 84.8429 15.0381 0.2457 8.1717 15.0110 34.2432 12.1283 40.9222 46.9455 8.7956 0.2054 2.3605 4.0524 218.0114 13.0558 4.1471 7.2314 1.8050 0.5126 21.1000 3.7883 21.3884 5.6822 22.1753 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