Gaussian 09 GINC-KIMIK2035 CBGUSER 000208150 EM64L-G09RevD.01 10-Nov-2017 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 282.25239999999985 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,15,14,7,9,12,10,8,5,13,6,11,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NC3C3CC3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4;;s2s7;s2;s3s5s8;s5s10;s1s8;s6;s10s14;s8;s13;s4;s4;s16;s17s20;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32350.inp" -scrdir="/scratch/" chk=000208150.chk nprocshared=4 mem=7GB #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 000208150 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 6 13 9 10 11 7 18 19 6 11 12 14 9 22 23 11 13 16 24 25 12 15 26 17 15 27 28 20 29 21 30 31 32 33 34 35 36 21 37 38 1.7453 1.7464 1.4643 1.3708 1.2183 1.4971 1.4922 1.4929 1.3998 1.498 1.3986 1.4002 1.5363 1.1115 1.1115 1.4868 1.3952 1.4129 1.102 1.1017 1.4082 1.4049 1.0952 1.4032 1.3948 1.0926 1.0866 1.3909 1.096 1.3934 1.0906 1.0997 1.1023 1.1026 1.1024 1.1015 1.1 1.4042 1.0889 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 9 7 7 18 6 6 11 1 1 5 4 4 4 9 9 22 11 11 13 2 2 2 7 7 24 2 2 12 3 3 5 5 5 10 1 1 8 6 6 15 10 10 14 8 8 20 13 13 21 4 4 4 31 31 32 4 4 4 34 34 35 16 16 21 17 17 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 13 10 18 19 19 11 12 12 5 14 14 9 22 23 22 23 23 13 16 16 7 24 25 24 25 25 12 15 15 5 8 8 10 26 26 8 17 17 15 27 27 14 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 20 38 38 105.4924 118.2752 111.1317 111.0178 110.5319 123.8312 119.1422 117.0266 123.2863 115.447 121.2667 106.1899 114.3231 111.6381 109.8927 109.2548 105.5159 124.4083 117.1761 118.4156 102.0794 109.2918 108.8086 112.4389 112.9851 110.7974 113.0093 125.5772 121.4134 119.9057 120.2743 119.8199 119.392 120.4922 120.1158 123.1433 115.3714 121.4853 120.1337 120.6269 119.2393 118.6519 121.4693 119.8787 120.6729 118.4997 120.8274 119.213 120.7393 120.0477 115.0329 109.0344 108.8608 108.5432 108.1937 106.8728 108.6924 109.3774 114.9636 107.0696 108.2251 108.2288 119.9188 120.1852 119.8961 120.2945 119.9314 119.7741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 6 6 10 10 10 9 9 18 18 18 19 19 19 7 7 7 19 19 19 7 7 7 18 18 18 11 11 12 12 6 6 12 12 6 6 11 11 1 1 5 5 4 4 4 22 22 22 23 23 23 13 13 16 16 11 11 16 16 11 11 13 13 2 2 15 15 2 2 12 12 1 1 8 8 6 6 27 27 8 8 29 29 13 13 30 30 16 16 37 37 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 6 6 13 13 9 9 9 10 10 7 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 5 14 8 17 7 24 25 12 15 9 22 23 9 22 23 31 32 33 31 32 33 34 35 36 34 35 36 1 14 1 14 3 8 3 8 10 26 10 26 15 27 15 27 2 24 25 2 24 25 2 24 25 3 5 3 5 1 17 1 17 20 29 20 29 5 26 5 26 14 28 14 28 21 30 21 30 10 28 10 28 21 37 21 37 20 38 20 38 17 38 17 38 -1.0044 179.0604 1.0101 -179.1034 -178.257 -59.0167 62.0897 -179.96 -0.022 -140.874 97.79 -21.8881 95.6686 -25.6674 -145.3455 -61.2078 60.9605 177.2122 62.5271 -175.3046 -59.0529 -173.2232 -56.641 65.3307 62.9763 179.5584 -58.4698 0.0296 179.9611 -179.9431 -0.0115 -178.941 1.1521 1.0322 -178.8748 0.0152 179.981 -179.9593 0.0065 179.9235 -0.0964 -0.0131 179.9669 -174.8229 68.1822 -58.1486 -50.6866 -167.6815 65.9877 64.6373 -52.3577 -178.6885 178.942 -1.1514 -0.9832 178.9234 -0.0352 -179.915 179.8892 0.0094 179.9392 -0.0322 0.0093 -179.9621 179.9462 -0.0197 0.0054 -179.9606 -179.9626 0.1138 -0.0295 -179.9531 -179.9047 0.1163 -0.0161 -179.9951 0.0331 179.9579 -179.9472 -0.0224 -0.0211 179.9904 179.9496 -0.0388 0.0041 -179.9879 179.9832 -0.0087 0.0143 -179.9937 -179.9972 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 13530 NPrTT= 68387 LenC2= 10713 LenP2D= 33533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00406 0.00469 0.00476 0.00887 0.00922 0.01503 0.01599 0.01772 0.01789 0.01883 0.01920 0.01943 0.02007 0.02032 0.02046 0.02048 0.02059 0.02066 0.02093 0.02105 0.02112 0.02119 0.02123 0.02130 0.02149 0.04233 0.04708 0.05443 0.05469 0.05773 0.06829 0.06855 0.07202 0.07296 0.08689 0.10984 0.12273 0.12646 0.14475 0.15861 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16042 0.16136 0.16164 0.17996 0.18207 0.20044 0.21998 0.22066 0.22403 0.22567 0.23148 0.23960 0.24546 0.24751 0.24996 0.25002 0.25011 0.25620 0.26327 0.28932 0.29535 0.30503 0.31395 0.32408 0.32521 0.32569 0.33244 0.33364 0.33403 0.33425 0.33466 0.33497 0.33557 0.33656 0.33697 0.33760 0.34114 0.34198 0.34335 0.34517 0.34742 0.34754 0.34956 0.35341 0.37908 0.40025 0.41039 0.41448 0.41787 0.44457 0.44599 0.44909 0.45643 0.45743 0.46046 0.46575 0.48673 0.52939 0.86758 RFO step: Lambda=-1.08403173D-07. 1 2 3 0.00136703 0.00000117 0.00000000 0.00000045 0.00000015 0.00000015 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 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.43402 3.42855 2.78800 2.64387 2.41182 2.79910 2.79053 2.79235 2.69193 2.82592 2.68024 2.67424 2.90103 2.10977 2.08694 2.82181 2.68846 2.69627 2.09246 2.09546 2.65786 2.68998 2.06714 2.68271 2.65705 2.07033 2.06638 2.64876 2.06887 2.65633 2.07039 2.11517 2.08642 2.08844 2.08755 2.08603 2.11549 2.68429 2.06875 2.07002 1.78904 2.05983 1.97929 1.97585 1.95297 2.17347 2.06886 2.04085 2.16409 2.02255 2.09654 1.92457 1.97099 1.90392 1.90528 1.88935 1.86727 2.18109 2.04307 2.05903 1.85539 1.92980 1.91392 1.91854 1.94395 1.90217 2.02552 2.16866 2.08901 2.09186 2.09310 2.09823 2.11822 2.06114 2.10382 2.16046 2.01518 2.10755 2.10819 2.09165 2.08334 2.08555 2.11746 2.08018 2.12162 2.03565 2.12592 2.09431 2.09124 2.09763 1.98274 1.91754 1.91022 1.88721 1.88066 1.88259 1.91333 1.92888 1.97182 1.87853 1.88633 1.88208 2.08718 2.09899 2.09701 2.09669 2.08681 2.09969 -0.00087 3.14145 -0.00130 3.14071 -3.12260 -1.04084 1.05711 -3.13945 0.00156 -2.59967 1.54679 -0.52699 1.43406 -0.70266 -2.77644 -1.15014 0.96628 3.03034 1.11096 -3.05582 -0.99175 -3.00420 -0.93639 1.17410 1.01610 3.08391 -1.08879 0.00216 -3.14019 -3.13942 0.00142 3.14065 -0.00125 -0.00096 3.14033 0.00010 3.14123 -3.14148 -0.00035 3.13970 -0.00220 -0.00119 3.14009 -3.08743 1.10665 -1.00345 -0.91253 -3.00163 1.17146 1.11419 -0.97491 -3.08501 3.14015 -0.00114 -0.00050 3.14141 0.00238 -3.13965 -3.14017 0.00098 3.13993 -0.00118 -0.00078 3.14129 3.13919 -0.00193 -0.00185 3.14022 -3.13892 0.00440 0.00207 -3.13780 3.14075 -0.00049 -0.00044 3.14151 -0.00056 3.13935 3.14134 -0.00194 0.00003 -3.14144 3.14112 -0.00035 -0.00033 3.14152 3.14090 -0.00043 0.00054 -3.14132 -3.14118 0.00016 0.00004 0.00002 0.00003 0.00002 0.00002 0.00004 0.00006 0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 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0.00010 -0.00037 -0.00038 -0.00028 -0.00011 -0.00012 -0.00002 -0.00001 0.00007 -0.00002 0.00006 -0.00004 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00011 0.00015 0.00002 0.00006 -0.00012 -0.00013 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 3.43407 3.42856 2.78812 2.64390 2.41177 2.79928 2.79075 2.79256 2.69200 2.82605 2.68018 2.67431 2.90098 2.10973 2.08690 2.82194 2.68852 2.69622 2.09243 2.09549 2.65789 2.68998 2.06714 2.68276 2.65700 2.07035 2.06642 2.64880 2.06887 2.65629 2.07043 2.11519 2.08638 2.08838 2.08748 2.08604 2.11552 2.68430 2.06875 2.07003 1.78895 2.05959 1.97929 1.97561 1.95312 2.17347 2.06892 2.04079 2.16417 2.02265 2.09636 1.92436 1.97078 1.90407 1.90532 1.88945 1.86742 2.18108 2.04301 2.05909 1.85561 1.92974 1.91390 1.91846 1.94391 1.90215 2.02569 2.16861 2.08889 2.09192 2.09313 2.09813 2.11831 2.06113 2.10375 2.16056 2.01525 2.10738 2.10831 2.09158 2.08329 2.08558 2.11745 2.08015 2.12168 2.03559 2.12591 2.09444 2.09111 2.09764 1.98270 1.91743 1.91009 1.88732 1.88074 1.88271 1.91330 1.92875 1.97171 1.87860 1.88645 1.88217 2.08709 2.09906 2.09704 2.09668 2.08677 2.09973 -0.00071 3.14157 -0.00136 3.14064 -3.12345 -1.04169 1.05618 -3.13867 0.00243 -2.60090 1.54580 -0.52813 1.43286 -0.70363 -2.77756 -1.14972 0.96672 3.03078 1.11116 -3.05559 -0.99153 -3.00429 -0.93649 1.17395 1.01610 3.08391 -1.08884 0.00200 -3.14031 -3.13950 0.00138 3.14076 -0.00122 -0.00092 3.14028 0.00011 3.14120 -3.14140 -0.00030 3.13978 -0.00215 -0.00115 3.14010 -3.08743 1.10664 -1.00335 -0.91289 -3.00201 1.17118 1.11408 -0.97504 -3.08503 3.14014 -0.00106 -0.00052 3.14147 0.00234 -3.13969 -3.14020 0.00096 3.13996 -0.00117 -0.00077 3.14130 3.13930 -0.00178 -0.00183 3.14028 -3.13904 0.00427 0.00205 -3.13783 3.14077 -0.00048 -0.00043 3.14151 -0.00057 3.13934 3.14136 -0.00192 0.00004 -3.14144 3.14113 -0.00035 -0.00033 3.14152 3.14092 -0.00042 0.00052 -3.14132 -3.14118 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.005428 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.599006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 6 13 9 10 11 7 18 19 6 11 12 14 9 22 23 11 13 16 24 25 12 15 26 17 15 27 28 20 29 21 30 31 32 33 34 35 36 21 37 38 1.8172 1.8143 1.4753 1.3991 1.2763 1.4812 1.4767 1.4776 1.4245 1.4954 1.4183 1.4151 1.5352 1.1164 1.1044 1.4932 1.4227 1.4268 1.1073 1.1089 1.4065 1.4235 1.0939 1.4196 1.4061 1.0956 1.0935 1.4017 1.0948 1.4057 1.0956 1.1193 1.1041 1.1052 1.1047 1.1039 1.1195 1.4205 1.0947 1.0954 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 9 7 7 18 6 6 11 1 1 5 4 4 4 9 9 22 11 11 13 2 2 2 7 7 24 2 2 12 3 3 5 5 5 10 1 1 8 6 6 15 10 10 14 8 8 20 13 13 21 4 4 4 31 31 32 4 4 4 34 34 35 16 16 21 17 17 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 13 10 18 19 19 11 12 12 5 14 14 9 22 23 22 23 23 13 16 16 7 24 25 24 25 25 12 15 15 5 8 8 10 26 26 8 17 17 15 27 27 14 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 20 38 38 102.5042 118.0193 113.4051 113.208 111.8972 124.5305 118.5372 116.9324 123.9933 115.8838 120.1229 110.2696 112.9293 109.0867 109.1644 108.2517 106.9867 124.967 117.0594 117.9735 106.3062 110.5695 109.6593 109.9243 111.38 108.9862 116.0539 124.2548 119.6913 119.8547 119.9257 120.2196 121.3651 118.0946 120.5403 123.7853 115.461 120.7537 120.7903 119.8429 119.3668 119.4932 121.3213 119.1855 121.56 116.634 121.806 119.9949 119.8195 120.1856 113.6029 109.867 109.4474 108.1292 107.7539 107.8647 109.6258 110.5167 112.977 107.6318 108.0789 107.8353 119.5866 120.2635 120.1499 120.1313 119.5654 120.3034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 6 6 10 10 10 9 9 18 18 18 19 19 19 7 7 7 19 19 19 7 7 7 18 18 18 11 11 12 12 6 6 12 12 6 6 11 11 1 1 5 5 4 4 4 22 22 22 23 23 23 13 13 16 16 11 11 16 16 11 11 13 13 2 2 15 15 2 2 12 12 1 1 8 8 6 6 27 27 8 8 29 29 13 13 30 30 16 16 37 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 6 6 13 13 9 9 9 10 10 7 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 5 14 8 17 7 24 25 12 15 9 22 23 9 22 23 31 32 33 31 32 33 34 35 36 34 35 36 1 14 1 14 3 8 3 8 10 26 10 26 15 27 15 27 2 24 25 2 24 25 2 24 25 3 5 3 5 1 17 1 17 20 29 20 29 5 26 5 26 14 28 14 28 21 30 21 30 10 28 10 28 21 37 21 37 20 38 20 38 17 38 17 -0.0496 179.992 -0.0744 179.9494 -178.9116 -59.6355 60.5677 -179.8771 0.0892 -148.9502 88.6245 -30.1943 82.1657 -40.2596 -159.0784 -65.898 55.3635 173.6256 63.6531 -175.0853 -56.8232 -172.1282 -53.6513 67.2709 58.218 176.6949 -62.3829 0.1237 -179.9195 -179.8755 0.0812 179.946 -0.0718 -0.0548 179.9274 0.0058 179.9793 -179.9934 -0.0199 179.8917 -0.1261 -0.0685 179.9137 -176.8969 63.4062 -57.4933 -52.2838 -171.9808 67.1197 63.8385 -55.8585 -176.758 179.9171 -0.0651 -0.0285 179.9893 0.1362 -179.8888 -179.9187 0.0563 179.9047 -0.0678 -0.0447 179.9827 179.8621 -0.1107 -0.1058 179.9213 -179.8468 0.2519 0.1183 -179.7829 179.9516 -0.028 -0.0253 179.995 -0.0321 179.8713 179.9856 -0.111 0.0019 -179.9914 179.9729 -0.0203 -0.019 179.9957 179.9605 -0.0247 0.0307 -179.9842 -179.9761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 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2.584667 7.238997 1.493238 6.208504 3.797103 0.000000 4.159268 2.379949 2.777634 6.106669 1.418323 2.443622 4.778241 3.856895 3.731990 1.406481 2.483797 0.000000 1.814310 6.733886 3.719748 10.321454 3.063847 2.832246 9.129173 1.422670 7.848266 5.412116 2.586259 4.477456 0.000000 2.747751 3.754215 4.861239 6.688823 2.460740 1.415147 5.798021 4.471111 4.301422 2.444175 3.863477 2.812370 4.155139 0.000000 4.081134 2.495130 5.056918 5.290860 2.849903 2.452903 4.400338 5.302446 2.896119 1.423475 4.343021 2.447008 5.281792 1.406050 0.000000 4.156578 7.343880 2.783882 11.075694 3.866377 4.479254 9.712476 1.426803 8.698297 6.273563 2.490777 4.974150 2.442137 5.891883 6.664943 0.000000 2.742553 8.150264 4.870087 11.716684 4.482970 4.156879 10.541699 2.470798 9.242058 6.819031 3.872701 5.894912 1.419629 5.389164 6.605152 2.818143 0.000000 10.604806 4.838572 9.566779 1.476687 8.513589 8.848563 2.472316 11.042655 3.743324 6.109420 9.649942 7.197151 11.505267 7.980252 6.582615 12.115603 12.909605 0.000000 9.748356 4.412125 9.205466 1.477649 7.897623 8.063151 2.470321 10.444434 3.181344 5.496644 9.130770 6.689364 10.774147 7.095565 5.748380 11.596393 12.147928 2.447772 0.000000 4.639245 8.648717 4.185369 12.373538 5.056463 5.409981 11.037471 2.468580 9.962323 7.510350 3.799370 6.269007 2.828426 6.813364 7.747842 1.401664 2.449133 13.442825 12.870478 0.000000 4.071538 9.003073 5.053594 12.665459 5.303883 5.275640 11.412334 2.849843 10.203817 7.743753 4.340560 6.656553 2.446730 6.597498 7.719402 2.438945 1.405672 13.808258 13.122240 1.420463 0.000000 8.527341 2.579445 6.980768 2.174626 6.151498 6.724808 1.116440 8.586503 2.174499 3.928406 7.154548 4.779931 9.189791 6.141407 4.791388 9.580567 10.604077 3.015080 2.648158 10.930538 11.394749 0.000000 8.549867 2.657768 7.112680 2.117413 6.224050 6.755061 1.104360 8.674320 2.153668 3.975747 7.254963 4.870152 9.249122 6.133389 4.778740 9.686997 10.660920 2.525972 3.385305 11.029165 11.470943 1.785067 0.000000 6.846211 2.133225 6.780353 2.757373 5.135875 5.169813 2.177464 7.700111 1.107285 2.768442 6.480097 4.082617 7.920213 4.196839 2.852931 8.938655 9.282199 3.876247 3.681694 10.154288 10.306193 3.092542 2.461384 0.000000 6.840787 2.122970 6.765467 2.733103 5.125736 5.164371 2.197150 7.688016 1.108872 2.761625 6.467315 4.071155 7.910351 4.197624 2.856011 8.924971 9.272071 4.177787 2.909761 10.140729 10.294163 2.578518 3.090486 1.804053 0.000000 5.027027 2.595984 2.390980 6.234954 2.160902 3.427178 4.803242 4.126609 4.067748 2.176777 2.636635 1.093884 5.026384 3.906159 3.444111 4.996792 6.407758 7.189664 6.860402 6.371062 6.976148 4.636023 4.768926 4.549810 4.535318 0.000000 2.837456 4.652334 5.841970 7.203087 3.452506 2.178518 6.486098 5.127319 4.953990 3.435715 4.757642 3.907936 4.526443 1.095570 2.165202 6.550738 5.579950 8.517577 7.534592 7.315581 6.895289 6.911052 6.876292 4.715681 4.720805 5.001728 0.000000 4.906995 2.788287 6.126617 4.730441 3.943232 3.435923 4.117361 6.370967 2.591572 2.200063 5.436492 3.446231 6.261357 2.161518 1.093482 7.745852 7.537502 6.056969 5.127239 8.801869 8.707738 4.664601 4.607917 2.353048 2.368802 4.361685 2.476541 0.000000 5.012164 7.263808 2.374012 10.971525 4.112944 5.009227 9.555348 2.152875 8.685579 6.352201 2.620521 4.972958 3.417216 6.383973 6.962575 1.094801 3.912386 11.932108 11.520820 2.186504 3.445650 9.342641 9.468484 9.001084 8.986320 4.754891 7.163068 8.056015 0.000000 2.829222 8.691313 5.848293 12.132535 5.135070 4.524022 11.040889 3.459623 9.667296 7.316764 4.763737 6.550273 2.182326 5.576900 6.897684 3.913745 1.095604 13.364731 12.525988 3.443809 2.173696 11.168012 11.207317 9.635331 9.626795 7.182017 5.551608 7.734978 5.007922 0.000000 11.160528 5.204969 9.712251 2.181063 8.893460 9.368382 2.842087 11.364062 4.309795 6.559465 9.925576 7.520871 11.936366 8.608116 7.203699 12.356504 13.352983 1.119302 2.795314 13.715395 14.176310 2.987140 2.852594 4.654048 4.734162 7.366471 9.228493 6.785346 12.084515 13.874273 0.000000 10.499726 4.828050 9.387146 2.123145 8.391317 8.756116 2.697501 10.874328 3.862385 6.062606 9.489383 7.090552 11.356745 7.938016 6.571874 11.922520 12.752518 1.104086 3.401340 13.245244 13.627333 3.411923 2.306540 3.782840 4.529447 7.058780 8.497562 6.105547 11.727055 13.222053 1.800253 0.000000 11.325356 5.747968 10.570377 2.118651 9.389395 9.611169 3.416001 11.948673 4.514626 6.948883 10.587653 8.116008 12.332138 8.639103 7.260246 13.067052 13.722847 1.105157 2.672357 14.373768 14.676525 3.980312 3.569428 4.525728 4.791118 8.185849 9.070663 6.606874 12.928421 14.120032 1.796832 1.785781 0.000000 10.520526 5.390695 10.241205 2.121390 8.829555 8.886870 3.414499 11.392925 4.057017 6.411944 10.112218 7.665103 11.646795 7.821993 6.506725 12.582523 13.002365 2.686142 1.104683 13.834897 14.027063 3.716446 4.217295 4.350910 3.737386 7.895334 8.146516 5.759060 12.546018 13.321779 3.135640 3.673281 2.433965 0.000000 8.954401 4.058039 8.731692 2.131986 7.273784 7.331260 2.692149 9.795699 2.866867 4.945923 8.550078 6.167418 10.040370 6.328205 5.047623 10.987785 11.385676 3.407053 1.103877 12.217915 12.397961 2.823171 3.754137 3.443862 2.238077 6.459527 6.713879 4.406210 10.984812 11.718996 3.814592 4.236528 3.673482 1.782583 0.000000 10.286754 4.782754 9.335915 2.174423 8.262895 8.572996 2.841315 10.742956 3.791901 5.949623 9.387417 7.002522 11.181093 7.728845 6.388396 11.814168 12.563350 2.776391 1.119469 13.116815 13.461016 2.583570 3.697484 4.482737 3.559728 7.026719 8.254993 5.900147 11.654191 13.006743 2.658796 3.800741 3.095055 1.800298 1.796868 0.000000 5.733570 9.512490 4.819899 13.244376 6.010104 6.464030 11.874547 3.458630 10.867725 8.437328 4.660953 7.144309 3.923159 7.873953 8.761039 2.170198 3.440412 14.272353 13.752021 1.094734 2.185916 11.718212 11.827782 11.091660 11.077206 7.128112 8.402079 9.827236 2.530440 4.347965 14.493283 14.060580 15.231201 14.740037 13.127178 13.947705 0.000000 4.908025 10.079085 6.121953 13.725164 6.377375 6.263389 12.487551 3.945237 11.258126 8.803667 5.435809 7.741645 3.437436 7.539952 8.715861 3.433533 2.166873 14.878525 14.167708 2.188119 1.095407 12.478420 12.551445 11.337247 11.325231 8.071539 7.744653 9.676622 4.359211 2.497042 15.260131 14.694236 15.735052 15.058529 13.423054 14.517905 2.523028 0.000000 0.9422025 0.0962672 0.0887017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 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 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= 13530 NPrTT= 68387 LenC2= 10648 LenP2D= 33207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.61662016595 -1258.92454003532 0.692080130631 -1259.71660364089 -0.792063605568 -1259.98153861946 -0.264934978578 -1260.00618740112 -0.024648781654 -1260.01966157550 -0.013474174385 -1260.02098119850 -0.001319622997 -1260.02106302945 -0.000081830950 -1260.02109595495 -0.000032925495 -1260.02109948632 -0.000003531373 -1260.02118345922 -0.000083972905 -1260.02118098108 0.000002478145 -1260.02118401959 -0.000003038509 -1260.02118398570 0.000000033885 -1260.02118407367 -0.000000087969 -1260.02118407887 -0.000000005198 -1260.02118407904 -0.000000000173 -1260.02118407907 -0.000000000029 -1260.02118407907 -0.000000000001 -1260.02118408 19 1.255710865383e+03 -6.252443032692e+03 2.087329717137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16253556e-01 -9.63281691e-01 -1.24756064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010816675 -0.041325061 -0.008979160 -0.007277952 0.004293466 0.001021637 -0.015519174 0.076461827 0.018553134 -0.007993598 0.019447222 0.006760911 0.007599700 0.014325981 0.003277320 -0.007543440 -0.001101304 -0.000444883 -0.003311561 -0.013665731 -0.007061608 -0.005678902 0.012873451 0.002968974 0.003024783 0.017187674 0.003067202 0.009769845 0.016481464 0.003838394 0.009733949 -0.064559308 -0.015660547 -0.006206321 -0.003147898 -0.000760144 0.004793845 -0.000230931 -0.000255324 -0.004949397 -0.007917827 -0.001692677 -0.003378562 -0.004757192 -0.001094671 0.000330517 0.009663179 0.002181767 0.009174213 -0.004218330 -0.001008206 0.002012237 -0.014705041 -0.005930411 0.002600970 -0.013042722 -0.010005754 0.005200646 0.009521605 0.002085423 0.009618378 -0.005502728 -0.001366952 -0.001359236 -0.002362168 0.001829309 -0.001817533 -0.005660437 0.000834339 -0.004941347 -0.002105663 -0.001734259 -0.004716919 -0.003732379 0.001441592 0.001351159 -0.001640295 -0.000349745 0.001420280 -0.001675464 -0.000377787 -0.003578093 -0.002934888 -0.000634613 -0.001922644 -0.001649643 -0.000321320 -0.000289917 -0.003250112 -0.000733105 -0.000756919 0.008585779 0.005772430 0.000917275 0.001126414 -0.001022092 -0.002004363 -0.000614574 0.000631162 -0.001739487 -0.000733978 0.000207234 0.001793739 -0.000561194 0.001343007 -0.001085201 0.009807748 0.003434847 0.002881094 0.002887112 0.000595719 0.003031263 -0.001568052 -0.000411143 0.076461827 0.012028315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.03848886104 -1260.03852739916 -0.000038538126 -1260.03852630873 0.000001090427 -1260.03852766072 -0.000001351983 -1260.03852774484 -0.000000084120 -1260.03852775274 -0.000000007901 -1260.03852775725 -0.000000004509 -1260.03852775734 -0.000000000087 -1260.03852775737 -0.000000000034 -1260.03852776 9 1.254678636262e+03 -6.205524820725e+03 2.064423242082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.120865 -18.796244 -18.741657 -13.998059 -9.985915 -9.974537 -9.961522 -9.956560 -9.956285 -9.931860 -9.930234 -9.927636 -9.927314 -9.925363 -9.925195 -9.924756 -9.916989 -9.916410 -9.915923 -9.915214 -9.910729 -7.722810 -5.745597 -5.740288 -5.732900 -0.973803 -0.937483 -0.842650 -0.813860 -0.793982 -0.746743 -0.710604 -0.707166 -0.695373 -0.681060 -0.647948 -0.642352 -0.604410 -0.597138 -0.564053 -0.554520 -0.542836 -0.527358 -0.504138 -0.494728 -0.462302 -0.445495 -0.441424 -0.437301 -0.429780 -0.417723 -0.406903 -0.402233 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 0.74105 1.22732 0.97846 1.00593 1.08636 0.86752 1.78960 1.79708 1.80892 0.21157 0.21080 0.20915 0.59478 0.68678 0.83446 0.30621 0.55847 0.87555 1.13232 0.85936 0.94369 0.90940 0.95709 1.16978 1.30481 0.15326 0.37207 0.46021 1.13253 0.85916 0.97351 0.87002 1.33145 1.04975 0.98448 0.46105 0.22979 0.36052 1.15937 0.83101 0.82997 0.71840 0.89559 1.09236 1.02748 0.07900 0.28012 0.18362 1.17433 0.81378 0.74955 0.45466 0.91795 0.89502 0.80029 -0.13118 -0.31740 0.21129 1.17437 0.81380 0.73432 0.74256 0.85280 0.91519 0.81848 0.05903 -0.03130 0.26581 1.17433 0.81415 0.73109 0.64845 0.80224 0.87499 0.95690 0.02583 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0.000000776 0.000001052 -0.000005939 0.000002987 282.25239999999985 AuxInfo=1/0/N:18,19,20,21,16,17,15,14,7,9,12,10,8,5,13,6,11,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NC3C3CC3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4;;s2s7;s2;s3s5s8;s5s10;s1s8;s6;s10s14;s8;s13;s4;s4;s16;s17s20;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208150 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,15,14,7,9,12,10,8,5,13,6,11,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NC3C3CC3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4;;s2s7;s2;s3s5s8;s5s10;s1s8;s6;s10s14;s8;s13;s4;s4;s16;s17s20;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-515.inp" -scrdir="/scratch/" chk=000208150-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208150 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000230 0.000058 0.096986 0.027899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.3844631107 252 584 252 79 79 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 0 282.25239999999985 AuxInfo=1/0/N:18,19,20,21,16,17,15,14,7,9,12,10,8,5,13,6,11,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NC3C3CC3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4;;s2s7;s2;s3s5s8;s5s10;s1s8;s6;s10s14;s8;s13;s4;s4;s16;s17s20;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043250 0.000000 4.575899 4.945733 0.000000 9.348385 3.732178 8.623593 0.000000 2.868107 3.701894 2.401107 7.371649 0.000000 1.817205 4.227810 3.719354 7.611281 1.424509 0.000000 8.322498 2.409396 7.193979 1.481222 6.110189 6.530316 0.000000 2.861186 6.230846 2.400031 9.939436 2.591107 3.056689 8.634609 0.000000 6.899924 1.475344 6.395893 2.475132 4.926168 5.143500 1.535161 7.509970 0.000000 4.645251 1.399073 4.183917 4.922294 2.463012 2.831362 3.729264 5.051012 2.464419 0.000000 3.299623 4.857715 1.276277 8.588411 1.495413 2.584668 7.238996 1.493238 6.208503 3.797103 0.000000 4.159268 2.379949 2.777633 6.106669 1.418323 2.443622 4.778241 3.856895 3.731990 1.406482 2.483796 0.000000 1.814309 6.733886 3.719748 10.321454 3.063847 2.832246 9.129173 1.422670 7.848266 5.412117 2.586260 4.477456 0.000000 2.747751 3.754214 4.861239 6.688823 2.460740 1.415147 5.798020 4.471111 4.301421 2.444175 3.863477 2.812370 4.155139 0.000000 4.081134 2.495129 5.056917 5.290860 2.849903 2.452903 4.400338 5.302445 2.896119 1.423475 4.343021 2.447008 5.281792 1.406050 0.000000 4.156578 7.343880 2.783882 11.075694 3.866378 4.479254 9.712476 1.426803 8.698297 6.273564 2.490777 4.974150 2.442138 5.891884 6.664943 0.000000 2.742552 8.150263 4.870086 11.716683 4.482969 4.156878 10.541699 2.470797 9.242057 6.819032 3.872701 5.894911 1.419629 5.389164 6.605151 2.818143 0.000000 10.604807 4.838573 9.566779 1.476688 8.513589 8.848563 2.472316 11.042655 3.743324 6.109420 9.649941 7.197151 11.505267 7.980252 6.582616 12.115603 12.909605 0.000000 9.748356 4.412125 9.205465 1.477649 7.897622 8.063151 2.470320 10.444433 3.181344 5.496644 9.130769 6.689364 10.774147 7.095564 5.748380 11.596393 12.147927 2.447773 0.000000 4.639245 8.648716 4.185369 12.373538 5.056464 5.409981 11.037471 2.468580 9.962322 7.510350 3.799371 6.269008 2.828426 6.813365 7.747842 1.401664 2.449133 13.442825 12.870478 0.000000 4.071538 9.003073 5.053594 12.665459 5.303884 5.275641 11.412335 2.849843 10.203817 7.743753 4.340561 6.656553 2.446730 6.597498 7.719402 2.438946 1.405672 13.808258 13.122240 1.420463 0.000000 8.527341 2.579445 6.980767 2.174626 6.151498 6.724808 1.116439 8.586503 2.174498 3.928405 7.154547 4.779931 9.189791 6.141406 4.791388 9.580567 10.604076 3.015081 2.648158 10.930537 11.394749 0.000000 8.549866 2.657769 7.112679 2.117414 6.224049 6.755060 1.104361 8.674319 2.153668 3.975746 7.254962 4.870152 9.249122 6.133388 4.778740 9.686997 10.660919 2.525973 3.385305 11.029164 11.470943 1.785066 0.000000 6.846211 2.133225 6.780353 2.757373 5.135875 5.169813 2.177464 7.700112 1.107286 2.768442 6.480097 4.082618 7.920214 4.196839 2.852931 8.938655 9.282199 3.876247 3.681694 10.154289 10.306194 3.092542 2.461384 0.000000 6.840787 2.122971 6.765468 2.733102 5.125737 5.164372 2.197149 7.688016 1.108872 2.761625 6.467315 4.071155 7.910352 4.197624 2.856012 8.924972 9.272071 4.177787 2.909760 10.140729 10.294164 2.578517 3.090487 1.804053 0.000000 5.027026 2.595983 2.390980 6.234954 2.160902 3.427178 4.803242 4.126609 4.067747 2.176777 2.636635 1.093883 5.026385 3.906158 3.444111 4.996792 6.407757 7.189664 6.860401 6.371063 6.976148 4.636022 4.768925 4.549810 4.535318 0.000000 2.837456 4.652334 5.841970 7.203086 3.452506 2.178517 6.486098 5.127320 4.953990 3.435715 4.757642 3.907937 4.526443 1.095571 2.165202 6.550739 5.579950 8.517577 7.534591 7.315581 6.895289 6.911051 6.876292 4.715681 4.720805 5.001727 0.000000 4.906995 2.788286 6.126616 4.730441 3.943232 3.435923 4.117361 6.370967 2.591572 2.200063 5.436492 3.446231 6.261357 2.161517 1.093482 7.745852 7.537502 6.056970 5.127239 8.801869 8.707738 4.664601 4.607917 2.353049 2.368802 4.361685 2.476541 0.000000 5.012163 7.263808 2.374012 10.971525 4.112944 5.009227 9.555348 2.152875 8.685579 6.352202 2.620521 4.972958 3.417217 6.383974 6.962575 1.094801 3.912386 11.932108 11.520820 2.186504 3.445650 9.342641 9.468484 9.001085 8.986321 4.754891 7.163068 8.056015 0.000000 2.829222 8.691312 5.848292 12.132535 5.135070 4.524022 11.040889 3.459623 9.667295 7.316764 4.763737 6.550273 2.182326 5.576901 6.897683 3.913745 1.095604 13.364731 12.525987 3.443808 2.173695 11.168012 11.207316 9.635331 9.626795 7.182017 5.551608 7.734978 5.007921 0.000000 11.160528 5.204969 9.712251 2.181063 8.893460 9.368382 2.842088 11.364062 4.309795 6.559465 9.925576 7.520871 11.936366 8.608116 7.203699 12.356504 13.352982 1.119302 2.795314 13.715396 14.176310 2.987140 2.852594 4.654048 4.734162 7.366471 9.228493 6.785346 12.084515 13.874273 0.000000 10.499726 4.828051 9.387146 2.123146 8.391318 8.756116 2.697502 10.874329 3.862386 6.062606 9.489383 7.090553 11.356746 7.938016 6.571875 11.922521 12.752519 1.104086 3.401341 13.245244 13.627333 3.411923 2.306541 3.782840 4.529448 7.058780 8.497563 6.105547 11.727055 13.222054 1.800253 0.000000 11.325356 5.747968 10.570376 2.118650 9.389394 9.611168 3.416000 11.948673 4.514626 6.948882 10.587652 8.116008 12.332138 8.639103 7.260246 13.067052 13.722846 1.105156 2.672357 14.373768 14.676525 3.980312 3.569428 4.525728 4.791118 8.185848 9.070662 6.606874 12.928421 14.120031 1.796832 1.785780 0.000000 10.520526 5.390694 10.241204 2.121390 8.829555 8.886870 3.414499 11.392925 4.057017 6.411943 10.112217 7.665102 11.646794 7.821992 6.506725 12.582523 13.002364 2.686142 1.104683 13.834897 14.027063 3.716446 4.217295 4.350909 3.737385 7.895334 8.146516 5.759060 12.546018 13.321779 3.135640 3.673281 2.433966 0.000000 8.954401 4.058039 8.731692 2.131985 7.273784 7.331260 2.692148 9.795700 2.866868 4.945924 8.550078 6.167419 10.040371 6.328206 5.047624 10.987786 11.385677 3.407053 1.103877 12.217916 12.397962 2.823171 3.754137 3.443863 2.238077 6.459527 6.713880 4.406211 10.984813 11.718996 3.814592 4.236528 3.673482 1.782583 0.000000 10.286754 4.782754 9.335915 2.174423 8.262895 8.572996 2.841315 10.742956 3.791901 5.949622 9.387416 7.002522 11.181093 7.728845 6.388396 11.814168 12.563350 2.776391 1.119469 13.116815 13.461016 2.583570 3.697484 4.482737 3.559728 7.026718 8.254993 5.900147 11.654191 13.006742 2.658796 3.800741 3.095054 1.800298 1.796867 0.000000 5.733569 9.512489 4.819899 13.244376 6.010104 6.464030 11.874547 3.458630 10.867724 8.437328 4.660953 7.144308 3.923159 7.873952 8.761038 2.170197 3.440412 14.272353 13.752021 1.094733 2.185916 11.718211 11.827781 11.091660 11.077207 7.128112 8.402079 9.827236 2.530439 4.347965 14.493283 14.060580 15.231200 14.740036 13.127178 13.947705 0.000000 4.908025 10.079085 6.121954 13.725164 6.377375 6.263389 12.487551 3.945237 11.258126 8.803668 5.435810 7.741645 3.437436 7.539952 8.715861 3.433533 2.166873 14.878526 14.167708 2.188119 1.095407 12.478420 12.551445 11.337248 11.325231 8.071539 7.744653 9.676622 4.359211 2.497042 15.260131 14.694237 15.735052 15.058528 13.423055 14.517905 2.523029 0.000000 C17H17NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:18,19,20,21,16,17,15,14,7,9,12,10,8,5,13,6,11,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NC3C3CC3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4;;s2s7;s2;s3s5s8;s5s10;s1s8;s6;s10s14;s8;s13;s4;s4;s16;s17s20;s7;s7;s9;s9;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9422027 0.0962673 0.0887017 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= 13530 NPrTT= 68387 LenC2= 10648 LenP2D= 33207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.63288967588 -1258.84816267919 0.784726996690 -1259.67682826909 -0.828665589901 -1259.99100323743 -0.314174968340 -1260.00753059136 -0.016527353921 -1260.03602239718 -0.028491805822 -1260.03824046521 -0.002218068031 -1260.03839648290 -0.000156017695 -1260.03842379988 -0.000027316979 -1260.03842654914 -0.000002749256 -1260.03852887087 -0.000102321736 -1260.03852742403 0.000001446847 -1260.03852931177 -0.000001887741 -1260.03852928429 0.000000027480 -1260.03852936245 -0.000000078166 -1260.03852936568 -0.000000003221 -1260.03852936570 -0.000000000021 -1260.03852936577 -0.000000000070 -1260.03852937 18 1.254678513225e+03 -6.205524615296e+03 2.064423109594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227831. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.97D+02 2.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.66D+02 2.02D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.37D+00 2.14D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.95D-03 5.69D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 9.12D-07 8.38D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 5.23D-11 7.97D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.20D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.293 10.355 215.403 -3.826 -2.645 105.189 597.942 -2.491 556.244 -7.302 -14.666 163.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2879.200S 2017-11-10T12:58:09.000+01:00 -88.12087 -18.79625 -18.74166 -13.99805 -9.98592 -9.97453 -9.96154 -9.95656 -9.95629 -9.93185 -9.93025 -9.92763 -9.92732 -9.92535 -9.92521 -9.92477 -9.91699 -9.91643 -9.91592 -9.91523 -9.91072 -7.72282 -5.74560 -5.74029 -5.73291 -0.97380 -0.93749 -0.84265 -0.81386 -0.79398 -0.74674 -0.71061 -0.70717 -0.69537 -0.68106 -0.64795 -0.64235 -0.60441 -0.59714 -0.56406 -0.55452 -0.54284 -0.52736 -0.50414 -0.49473 -0.46230 -0.44550 -0.44142 -0.43730 -0.42978 -0.41772 -0.40690 -0.40223 -0.39715 -0.39590 -0.38716 -0.38209 -0.37374 -0.36407 -0.35569 -0.35298 -0.34595 -0.33908 -0.33003 -0.32893 -0.32789 -0.32575 -0.31940 -0.31757 -0.30038 -0.29982 -0.28588 -0.26897 -0.24224 -0.23616 -0.22405 -0.20153 -0.18810 -0.16805 -0.10330 -0.05498 -0.04797 -0.04069 -0.00758 0.01378 0.02381 0.03985 0.07175 0.08527 0.08746 0.10163 0.10536 0.11177 0.11278 0.12196 0.12446 0.12619 0.13159 0.13305 0.13931 0.14739 0.15571 0.15755 0.15871 0.17344 0.17815 0.18435 0.18623 0.19101 0.19773 0.20452 0.20868 0.20951 0.21688 0.22077 0.23543 0.24074 0.24645 0.24936 0.25428 0.25809 0.26381 0.27105 0.27399 0.28239 0.28711 0.29738 0.30413 0.31048 0.31880 0.32338 0.32528 0.32897 0.33347 0.33932 0.34412 0.34507 0.35053 0.35491 0.35731 0.36499 0.36694 0.37222 0.37614 0.38096 0.38683 0.39226 0.39591 0.40559 0.40915 0.40982 0.41614 0.42892 0.43801 0.44228 0.45465 0.46455 0.46952 0.48316 0.48764 0.49525 0.51036 0.51556 0.52020 0.53473 0.53718 0.56105 0.57386 0.59825 0.61001 0.61197 0.62446 0.62787 0.64110 0.65660 0.67126 0.68683 0.70849 0.72474 0.75573 0.78028 0.79820 0.80367 0.82318 0.82569 0.83730 0.83994 0.85819 0.87441 0.89318 0.90894 0.92145 0.92686 0.93412 0.96103 0.96556 0.97102 0.97654 0.99548 0.99906 1.01815 1.02772 1.06132 1.06593 1.07032 1.08959 1.09237 1.10309 1.11396 1.12920 1.13302 1.13951 1.17339 1.18974 1.19443 1.21462 1.22750 1.24431 1.26733 1.30653 1.35955 1.37698 1.44650 1.46850 1.48499 1.70526 1.79803 5.09852 5.14265 5.29722 7.55103 22.24845 22.42544 22.49248 22.51055 22.54145 22.54737 22.56000 22.56868 22.58486 22.62293 22.63818 22.66790 22.68922 22.71131 22.72040 22.77101 22.78167 31.50813 41.56051 41.56708 191.83248 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.210095 -0.261987 -0.252269 -0.097010 0.431843 -0.345436 -0.383733 0.371012 -0.284075 0.368061 0.059511 -0.510667 -0.305748 -0.284659 -0.354823 -0.333669 -0.294935 -0.614959 -0.614007 -0.247079 -0.220849 0.207970 0.227070 0.224066 0.207073 0.305586 0.242387 0.259955 0.286267 0.245521 0.192478 0.229595 0.222908 0.227835 0.218560 0.195473 0.236964 0.235675 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 S O O N C C C C C C C C C C C C C C C C C 0.210095 -0.261987 -0.252269 -0.097010 0.431843 -0.345436 0.051307 0.371012 0.147064 0.368061 0.059511 -0.205082 -0.305748 -0.042272 -0.094868 -0.047403 -0.049414 0.030022 0.027862 -0.010115 0.014826 0.00000 6.34055924e-01 1.19535042e+00 1.00592728e-01 3.74293356e+02 1.03549293e+01 2.15403382e+02 -3.82551960e+00 -2.64531746e+00 1.05188552e+02 -14.1604 -0.0017 0.0011 0.0012 3.1018 6.2147 14.2680 22.9347 40.1516 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 9.1609 21.9624 40.1252 47.6421 81.3009 102.8273 120.1045 134.9137 154.5839 176.1025 182.6709 210.9238 218.5796 219.4506 253.6470 304.2737 324.3518 332.2904 353.0392 385.2215 409.1354 410.1774 418.2620 441.8188 447.1607 467.4112 492.9283 502.2339 557.0510 596.9044 625.0217 651.9924 678.7960 680.6061 721.0259 728.3015 757.1895 802.9206 805.7166 809.6830 825.6300 843.1010 883.7686 935.2004 943.2949 951.0835 975.6361 995.1405 1008.7532 1028.5141 1033.7887 1036.3339 1051.5155 1059.9282 1060.3068 1088.5601 1093.2867 1118.5283 1125.4918 1138.1397 1163.8910 1167.3292 1173.8251 1214.3524 1235.7560 1249.2198 1263.8206 1269.7464 1290.8608 1293.3790 1330.3793 1379.8100 1386.1136 1398.1010 1410.4805 1421.0023 1425.2410 1441.7204 1453.1499 1459.3144 1460.9746 1468.6781 1472.5539 1475.4690 1484.2395 1486.4607 1527.1642 1554.1364 1575.4315 1603.0129 1617.6043 2857.8759 2867.2332 2900.9308 2966.9233 3021.1102 3025.9677 3031.7966 3059.6871 3079.7629 3083.4853 3132.0119 3136.9619 3144.2239 3156.8701 3168.8338 3169.7583 3170.6689 3.3334 3.6791 6.6164 4.3185 3.6954 4.0606 2.5248 4.8451 4.0825 6.3625 3.2057 1.1563 4.6405 1.5208 2.3559 4.9710 6.6144 5.8295 2.9075 4.8607 3.5834 3.0692 7.0156 4.9004 3.1554 5.9981 3.8795 4.9042 3.9865 5.9839 7.2623 7.1918 7.9125 4.1040 4.0407 7.5490 1.4875 2.2964 2.9232 1.9166 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