Gaussian 09 GINC-KIMIK2064 CBGUSER 000178350 EM64L-G09RevD.01 13-Sep-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 309.7279999999998 0 1 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2528.inp" -scrdir="/scratch/" chk=000178350.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 000178350 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 21 9 22 4 6 5 8 11 12 7 10 16 17 9 23 10 24 14 25 15 26 14 15 18 27 28 19 29 20 30 31 32 33 21 34 21 35 36 37 38 1.7209 1.7815 1.8152 1.3507 1.352 1.4466 1.3843 1.395 1.395 1.4439 1.3855 1.3965 1.3964 1.3905 1.0855 1.3906 1.0855 1.395 1.0867 1.3949 1.0874 1.395 1.3949 1.4912 1.0868 1.0868 1.395 1.0867 1.395 1.0875 1.0953 1.0953 1.0945 1.3949 1.0872 1.3948 1.087 1.0934 1.093 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 5 4 4 11 3 3 7 6 6 16 4 4 9 2 2 8 6 6 9 5 5 14 5 5 15 14 14 15 11 11 13 12 12 13 7 7 19 7 7 20 13 13 13 31 31 32 16 16 21 17 17 21 1 1 19 2 2 2 36 36 37 2 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 5 8 8 11 12 12 7 10 10 16 17 17 9 23 23 8 10 10 9 24 24 14 25 25 15 26 26 15 18 18 13 27 27 13 28 28 19 29 29 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 19 20 20 36 37 38 37 38 38 101.7581 116.2611 114.8682 124.2462 120.8857 120.0206 119.9964 119.983 114.9446 124.0406 121.0147 120.1028 120.1168 119.7804 117.8093 122.5145 119.6548 120.1349 120.1333 119.7318 117.911 122.1748 119.8797 120.0078 122.4946 117.4741 120.0159 121.8704 118.1102 120.0079 119.9963 119.9958 119.9943 119.3493 120.6547 119.9912 119.3405 120.6684 120.1019 122.4008 117.4753 120.1144 121.7795 118.1027 111.1415 111.1615 110.0712 106.9786 108.6937 108.6927 120.0044 119.2249 120.7696 119.9972 119.216 120.7867 119.9966 120.0017 120.0017 110.3459 110.7657 109.101 109.4448 108.6521 108.4807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 9 9 9 6 6 4 4 3 3 8 8 3 3 5 5 4 4 12 12 4 4 11 11 3 3 10 10 3 3 7 7 6 6 17 17 6 6 16 16 4 4 23 23 2 2 8 8 5 5 25 25 5 5 26 26 15 15 18 18 14 14 18 18 14 14 14 15 15 15 7 7 29 29 7 7 30 30 16 16 34 34 17 17 35 35 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 22 22 22 4 4 6 6 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 10 36 37 38 5 8 7 10 11 12 11 12 9 23 9 23 14 25 14 25 15 26 15 26 16 17 16 17 9 24 9 24 19 29 19 29 20 30 20 30 2 10 2 10 6 24 6 24 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 31 32 33 31 32 33 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1 19 -119.9978 60.0526 55.6208 -65.7333 174.9215 -179.9754 -0.0244 -179.9072 0.0202 -150.0506 29.9198 29.9966 -150.033 0.0131 -178.296 179.9614 1.6523 179.9781 1.7889 0.0077 -178.1815 -179.9954 0.7036 -0.025 -179.326 149.9277 -30.0877 -30.0022 149.9825 -0.0052 177.8532 179.918 -2.2236 -179.9936 -1.7446 0.0216 178.2707 179.985 -0.6955 -0.0303 179.2892 -179.9464 0.0034 -1.5872 178.3626 179.9427 2.0334 -0.0071 -177.9164 0.0186 -179.5051 178.2972 -1.2265 0.016 -179.9483 179.343 -0.6213 -0.0276 179.4898 179.9961 -0.4865 0.0103 179.9741 179.9866 -0.0496 -149.3617 -30.3218 90.1642 30.662 149.7019 -89.8122 0.007 179.6347 -178.3267 1.301 0.0104 179.86 -179.3339 0.5158 -179.9791 -0.027 0.3991 -179.6489 179.9704 0.0184 0.1232 -179.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 202 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74428 LenC2= 12222 LenP2D= 37852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00064343 0.00000020 0.00000012 0.00000000 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 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 3.43882 3.45666 3.54459 2.59484 2.58433 2.82198 2.68174 2.68611 2.68654 2.82580 2.68707 2.68674 2.68696 2.67206 2.06577 2.66803 2.06199 2.66329 2.06984 2.66021 2.06650 2.68192 2.68325 2.86875 2.07307 2.07334 2.66518 2.06879 2.66213 2.06599 2.08671 2.08648 2.09363 2.66233 2.06740 2.66338 2.06747 2.08151 2.08090 2.08045 1.79708 2.08549 2.03606 2.11726 2.12987 2.13857 2.08836 2.05626 2.02907 2.12953 2.12455 2.13909 2.08241 2.06168 2.08245 2.10908 2.09164 2.03391 2.16906 2.08021 2.07140 2.09988 2.11175 2.11042 2.10585 2.06691 2.11243 2.05624 2.11452 2.05307 2.11519 2.11477 2.11762 2.08340 2.08216 2.11655 2.08498 2.08165 2.11632 2.10777 2.05889 2.11839 2.05828 2.10652 1.94555 1.94787 1.93688 1.88788 1.87052 1.87162 2.07604 2.10707 2.10005 2.07503 2.10773 2.10043 2.08049 2.08382 2.11887 1.93244 1.93753 1.83655 1.93829 1.90766 1.90840 3.12955 -0.00694 1.09842 -1.06289 -3.12557 3.13743 -0.00511 3.14014 0.00823 3.12876 -0.01026 -0.01188 3.13228 -0.00117 -3.13693 3.13943 0.00366 -3.13789 0.00030 0.00118 3.13937 3.13766 -0.00422 -0.00148 3.13983 2.93642 -0.20196 -0.21483 2.92998 -0.00494 3.11831 -3.13632 -0.01308 3.13801 -0.02583 -0.00676 3.11258 -3.13526 0.00711 0.00941 -3.13140 -3.13238 0.00438 0.00344 3.14020 3.13490 0.01178 -0.00146 -3.12458 -0.00281 3.13741 -3.14108 -0.00085 0.00344 -3.13809 -3.13786 0.00380 0.00456 -3.13567 -3.11821 0.02475 -0.00486 3.13666 3.11791 -0.02376 -2.61233 -0.49918 1.58730 0.54876 2.66190 -1.53480 -0.00066 3.13417 -3.12061 0.01423 -0.00454 3.13551 3.13626 -0.00688 -3.13925 0.00581 0.00908 -3.12905 -3.14137 -0.00325 0.00176 3.13987 0.00126 -0.00103 0.00014 -0.00018 -0.00032 0.00017 -0.00005 -0.00001 -0.00029 -0.00027 -0.00032 -0.00033 -0.00024 0.00019 -0.00027 -0.00063 0.00017 -0.00001 -0.00024 -0.00007 -0.00004 -0.00034 -0.00027 -0.00014 -0.00006 -0.00006 0.00022 -0.00004 0.00005 -0.00004 0.00001 0.00002 -0.00008 -0.00050 -0.00012 -0.00040 -0.00011 -0.00018 -0.00005 -0.00007 -0.00134 0.00023 -0.00056 -0.00027 0.00083 0.00067 -0.00047 -0.00020 0.00015 -0.00004 -0.00011 -0.00028 0.00010 0.00018 -0.00003 0.00032 -0.00029 0.00033 -0.00037 0.00004 0.00007 0.00012 -0.00019 0.00010 0.00033 -0.00042 0.00016 0.00004 -0.00020 0.00009 -0.00011 0.00002 -0.00008 0.00002 0.00006 -0.00006 0.00002 0.00005 -0.00005 0.00009 -0.00004 -0.00006 0.00009 -0.00003 0.00005 -0.00003 -0.00002 -0.00006 0.00002 0.00004 -0.00033 0.00011 0.00022 -0.00029 0.00011 0.00018 -0.00027 -0.00029 0.00056 0.00025 -0.00053 -0.00028 0.00007 0.00024 0.00024 -0.00004 -0.00004 -0.00019 -0.00009 0.00006 -0.00002 0.00009 0.00003 0.00001 -0.00010 -0.00009 -0.00021 -0.00020 -0.00011 -0.00015 0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00013 -0.00012 -0.00011 -0.00010 -0.00009 -0.00011 -0.00011 -0.00013 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00007 0.00007 0.00006 0.00008 0.00007 0.00009 0.00000 -0.00001 0.00006 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0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 3.43873 3.45672 3.54457 2.59467 2.58416 2.82184 2.68167 2.68602 2.68652 2.82566 2.68705 2.68669 2.68690 2.67194 2.06582 2.66794 2.06200 2.66324 2.06988 2.66016 2.06652 2.68193 2.68326 2.86875 2.07308 2.07334 2.66507 2.06881 2.66202 2.06602 2.08671 2.08648 2.09364 2.66233 2.06741 2.66338 2.06748 2.08152 2.08090 2.08045 1.79717 2.08537 2.03608 2.11737 2.12973 2.13841 2.08843 2.05634 2.02898 2.12963 2.12454 2.13906 2.08238 2.06174 2.08244 2.10905 2.09168 2.03391 2.16910 2.08016 2.07138 2.09986 2.11179 2.11039 2.10582 2.06697 2.11239 2.05625 2.11454 2.05307 2.11519 2.11476 2.11762 2.08339 2.08217 2.11655 2.08498 2.08165 2.11629 2.10775 2.05894 2.11836 2.05829 2.10653 1.94555 1.94787 1.93688 1.88789 1.87052 1.87162 2.07605 2.10707 2.10005 2.07504 2.10772 2.10043 2.08050 2.08383 2.11885 1.93242 1.93758 1.83657 1.93828 1.90764 1.90839 3.12963 -0.00685 1.09836 -1.06296 -3.12565 3.13742 -0.00509 3.14013 0.00825 3.12802 -0.01099 -0.01264 3.13153 -0.00121 -3.13702 3.13941 0.00361 -3.13789 0.00025 0.00117 3.13930 3.13767 -0.00422 -0.00147 3.13984 2.93603 -0.20235 -0.21525 2.92957 -0.00498 3.11824 -3.13633 -0.01312 3.13801 -0.02588 -0.00677 3.11253 -3.13525 0.00712 0.00942 -3.13140 -3.13236 0.00440 0.00351 3.14027 3.13491 0.01183 -0.00145 -3.12453 -0.00282 3.13739 -3.14103 -0.00082 0.00342 -3.13811 -3.13787 0.00379 0.00456 -3.13564 -3.11821 0.02477 -0.00486 3.13667 3.11792 -0.02374 -2.61224 -0.49909 1.58739 0.54884 2.66199 -1.53472 -0.00066 3.13416 -3.12057 0.01426 -0.00455 3.13550 3.13626 -0.00689 -3.13924 0.00582 0.00909 -3.12903 -3.14138 -0.00326 0.00176 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001336 0.000239 0.003035 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691432e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 21 9 22 4 6 5 8 11 12 7 10 16 17 9 23 10 24 14 25 15 26 14 15 18 27 28 19 29 20 30 31 32 33 21 34 21 35 36 37 38 1.8197 1.8292 1.8757 1.3731 1.3676 1.4933 1.4191 1.4214 1.4217 1.4953 1.4219 1.4218 1.4219 1.414 1.0932 1.4119 1.0912 1.4094 1.0953 1.4077 1.0935 1.4192 1.4199 1.5181 1.097 1.0972 1.4104 1.0948 1.4087 1.0933 1.1042 1.1041 1.1079 1.4088 1.094 1.4094 1.0941 1.1015 1.1012 1.1009 -DE/DX = 0.0013|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 4 3 3 5 4 4 11 3 3 7 6 6 16 4 4 9 2 2 8 6 6 9 5 5 14 5 5 15 14 14 15 11 11 13 12 12 13 7 7 19 7 7 20 13 13 13 31 31 32 16 16 21 17 17 21 1 1 19 2 2 2 36 36 37 2 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 5 8 8 11 12 12 7 10 10 16 17 17 9 23 23 8 10 10 9 24 24 14 25 25 15 26 26 15 18 18 13 27 27 13 28 28 19 29 29 20 30 30 31 32 33 32 33 33 21 34 34 21 35 35 19 20 20 36 37 38 37 38 38 102.9653 119.49 116.6574 121.3101 122.0325 122.5308 119.6542 117.8149 116.2569 122.0129 121.7278 122.5609 119.3132 118.1257 119.3157 120.8415 119.842 116.5345 124.2777 119.1871 118.6826 120.3143 120.9946 120.9184 120.6562 118.4251 121.0335 117.8136 121.1529 117.632 121.1917 121.1673 121.3309 119.3699 119.2991 121.2696 119.4608 119.2696 121.2561 120.7664 117.9657 121.3748 117.9305 120.6947 111.4718 111.605 110.9749 108.1678 107.1731 107.2357 118.9484 120.7263 120.3242 118.8902 120.7638 120.3459 119.2032 119.3941 121.4024 110.7209 111.0126 105.2263 111.0557 109.301 109.3435 -DE/DX = -0.0013|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 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 22 22 9 9 9 6 6 4 4 3 3 8 8 3 3 5 5 4 4 12 12 4 4 11 11 3 3 10 10 3 3 7 7 6 6 17 17 6 6 16 16 4 4 23 23 2 2 8 8 5 5 25 25 5 5 26 26 15 15 18 18 14 14 18 18 14 14 14 15 15 15 7 7 29 29 7 7 30 30 16 16 34 34 17 17 35 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 22 22 22 4 4 6 6 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 10 36 37 38 5 8 7 10 11 12 11 12 9 23 9 23 14 25 14 25 15 26 15 26 16 17 16 17 9 24 9 24 19 29 19 29 20 30 20 30 2 10 2 10 6 24 6 24 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 31 32 33 31 32 33 21 34 21 34 21 35 21 35 1 20 1 20 1 19 1 179.3098 -0.3976 62.9351 -60.899 -179.0818 179.7613 -0.2927 179.9167 0.4715 179.2648 -0.588 -0.6808 179.4664 -0.0671 -179.7331 179.8759 0.21 -179.788 0.017 0.0674 179.8724 179.7747 -0.2415 -0.085 179.8988 168.2444 -11.5714 -12.3087 167.8756 -0.283 178.6658 -179.6981 -0.7493 179.7948 -1.4801 -0.3874 178.3377 -179.6369 0.4076 0.5392 -179.4163 -179.4721 0.251 0.1972 179.9203 179.6166 0.6752 -0.0836 -179.025 -0.1613 179.7603 -179.9706 -0.049 0.1969 -179.7991 -179.7864 0.2176 0.2611 -179.6606 -178.6601 1.4182 -0.2786 179.7174 178.6429 -1.3611 -149.6753 -28.6011 90.9455 31.4417 152.5159 -87.9375 -0.0379 179.5749 -178.7976 0.8151 -0.2601 179.6515 179.6942 -0.3943 -179.8655 0.3331 0.5201 -179.2813 -179.9875 -0.1865 0.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 309.7279999999998 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97430 1.00994 1.08736 0.92262 1.78960 1.79708 1.80237 0.22786 0.22736 0.22749 0.76206 0.85610 0.91724 0.66008 0.81693 0.95822 0.74100 1.22741 0.97703 1.00815 1.07153 0.85554 1.80808 1.79101 1.79852 0.20919 0.21204 0.21099 0.82673 0.60666 0.70082 0.80182 0.32686 0.59255 1.15973 0.83022 0.88660 0.76339 0.93457 1.15338 0.85679 -0.10862 0.30121 0.27550 1.17431 0.81373 0.77303 0.34878 0.91366 0.93426 0.76754 -0.06962 0.06020 0.21910 1.17426 0.81375 0.75793 0.40129 0.91473 0.92098 0.81616 -0.11942 -0.15348 0.11937 1.17431 0.81373 0.77165 0.35075 0.90901 0.93640 0.77294 -0.06917 0.05614 0.22193 1.17427 0.81373 0.75920 0.40470 0.91756 0.92140 0.80943 -0.13087 -0.15919 0.11703 1.17428 0.81387 0.75028 0.52654 0.94522 0.93096 0.78414 0.15794 0.05628 0.21475 1.17437 0.81387 0.74421 0.63719 0.95893 0.87234 0.77685 -0.00457 -0.02738 0.23889 1.17426 0.81387 0.74948 0.50395 0.94459 0.92507 0.79439 0.15474 0.03820 0.21504 1.17433 0.81394 0.75170 0.54010 0.91567 0.92722 0.79498 0.06065 0.19890 0.21186 1.17435 0.81392 0.75459 0.53923 0.93744 0.90741 0.78401 0.14222 0.09495 0.22411 1.17438 0.81399 0.76150 0.35172 0.90804 0.90938 0.78138 -0.13113 -0.15956 0.12478 1.17434 0.81399 0.74968 0.54314 0.92673 0.91114 0.79922 0.20694 0.07190 0.23398 1.17435 0.81399 0.75068 0.54309 0.91433 0.92492 0.79717 0.05549 0.21656 0.22202 1.17433 0.81396 0.75220 0.53946 0.91045 0.92873 0.79808 0.05606 0.19836 0.21313 1.17436 0.81393 0.75534 0.54253 0.93472 0.90773 0.78542 0.14132 0.09371 0.22064 1.17415 0.81428 0.72557 0.71596 0.89803 0.92521 0.93293 0.17538 0.21829 0.23575 1.17434 0.81403 0.75059 0.51347 0.93694 0.89563 0.80322 0.16476 -0.04020 0.21108 1.17435 0.81402 0.75184 0.51286 0.89954 0.93781 0.79757 -0.06483 0.18872 0.19463 1.17437 0.81396 0.75379 0.61213 0.84242 0.90368 0.85563 -0.01645 0.02657 0.21145 1.17420 0.81437 0.72406 0.81064 0.92569 0.94617 0.86316 0.21323 0.23999 0.16572 0.51560 0.20884 0.51757 0.21733 0.52186 0.23895 0.51667 0.22715 0.52096 0.24055 0.52081 0.24014 0.52065 0.23893 0.51464 0.22097 0.51391 0.26030 0.51412 0.26051 0.51161 0.24945 0.51655 0.23091 0.51634 0.22969 0.50961 0.21683 0.51244 0.22858 0.50816 0.22325 -1.4513 -1.6064 1.1893 2.4701 -134.8750 -131.1665 -145.8781 -13.8245 -0.0114 -12.4293 2.4316 6.1400 -8.5716 -13.8245 -0.0114 -12.4293 -226.4290 38.3768 4.4188 -38.6384 -17.6570 28.2576 -35.9220 18.5501 25.1944 -7.8811 -10070.6541 -4624.2236 -358.8110 -607.4199 -54.0140 -427.1258 -258.2264 -29.5277 -43.3943 -2492.4141 -1805.6585 -896.7123 -61.7426 0.5040 -82.8530 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 0 309.7279999999998 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.793282 0.000000 6.837714 4.652099 0.000000 8.204461 4.101272 1.373131 0.000000 9.078280 5.309074 2.440383 1.493325 0.000000 6.144650 4.168259 1.367570 2.367396 3.708635 0.000000 4.649763 5.420325 2.432223 3.708112 4.865693 1.495347 0.000000 8.923911 2.766988 2.434062 1.419114 2.547931 2.783911 4.278107 0.000000 8.395835 1.829186 2.825641 2.445041 3.830749 2.437693 3.825076 1.413993 0.000000 7.019032 2.871982 2.440051 2.797343 4.289651 1.421936 2.548397 2.437176 1.411859 0.000000 10.489843 5.533353 3.760550 2.556053 1.421429 4.918383 6.189396 3.010438 4.423256 5.223294 0.000000 8.680576 6.584960 2.812810 2.520294 1.421655 4.179088 4.983164 3.826903 4.964802 5.112559 2.434630 0.000000 11.092921 7.941130 5.117766 4.370680 2.877680 6.468284 7.414664 5.279495 6.646204 7.164680 2.465873 2.464331 0.000000 11.396395 6.906946 4.902304 3.845244 2.462802 6.158288 7.321790 4.419450 5.831655 6.587765 1.409354 2.809364 1.419210 0.000000 9.759968 7.772057 4.220297 3.821022 2.462983 5.586027 6.336473 5.009363 6.250487 6.499473 2.811117 1.407725 1.419916 2.428898 0.000000 4.104088 5.712761 3.745545 4.913666 6.179785 2.558498 1.421763 5.214302 4.426068 3.019382 7.450320 6.379408 8.797593 8.641639 7.738562 0.000000 4.104322 6.655755 2.807544 4.175693 4.986181 2.517876 1.421876 5.093562 4.948298 3.817213 6.394887 4.698833 7.154139 7.331149 5.913066 2.439079 0.000000 12.294884 9.387732 6.598306 5.888525 4.395579 7.957661 8.840841 6.769245 8.148791 8.681868 3.859382 3.857694 1.518074 2.559358 2.559661 10.234091 8.470637 0.000000 2.792502 7.091645 4.893568 6.158185 7.318426 3.851320 2.468065 6.580917 5.833540 4.425581 8.649873 7.320477 9.779476 9.766658 8.613245 1.410352 2.824253 11.157618 0.000000 2.795625 7.875588 4.212871 5.581659 6.334060 3.823646 2.468195 6.483883 6.240980 5.007308 7.751263 5.901212 8.319406 8.618680 7.005112 2.826028 1.408738 9.552294 2.457734 0.000000 1.819747 8.045685 5.061224 6.418294 7.366418 4.324952 2.830020 7.105031 6.594231 5.232840 8.763654 7.100221 9.551762 9.739586 8.277509 2.428458 2.426819 10.835695 1.408845 1.409401 0.000000 9.203299 1.875714 5.458096 5.336543 6.724683 4.531476 5.381032 4.227316 2.898932 3.116174 7.187875 7.850476 9.506661 8.589759 9.149009 5.196644 6.759987 10.994006 6.431859 7.758008 7.599488 0.000000 10.015067 2.859211 3.422315 2.190774 2.790870 3.876966 5.370786 1.093159 2.175477 3.429244 2.695542 4.200595 5.142576 4.050634 5.172684 6.290464 6.150768 6.554308 7.665586 7.549355 8.196644 4.605130 0.000000 6.780694 3.058747 3.419551 3.887959 5.379637 2.186049 2.778763 3.435260 2.184176 1.091159 6.300073 6.164019 8.253279 7.672300 7.560105 2.703835 4.173279 9.770036 4.049181 5.154620 5.085817 2.609737 4.344266 0.000000 10.988005 4.854478 4.152566 2.800925 2.192682 5.106380 6.502934 2.697929 4.064059 5.107167 1.095311 3.438792 3.443080 2.157682 3.906035 7.654541 6.919956 4.716464 8.940437 8.314203 9.212760 6.622884 2.018031 6.130631 0.000000 7.635694 6.759560 2.411433 2.691121 2.160490 3.692785 4.216032 4.107100 5.008758 4.848321 3.418014 1.093542 3.459329 3.902789 2.184095 5.619092 3.734538 4.742167 6.436853 4.865118 6.105385 7.802120 4.716798 5.824557 4.336139 0.000000 12.465862 7.317518 5.878818 4.723348 3.450063 7.079714 8.310137 5.063899 6.468453 7.370156 2.169399 3.906346 2.177481 1.097024 3.426488 9.598897 8.387500 2.763648 10.765946 9.691909 10.790628 9.090997 4.486235 8.436506 2.468773 4.999717 0.000000 9.673568 8.731405 4.843072 4.688719 3.450754 6.174792 6.710659 5.965245 7.133595 7.229520 3.908244 2.169036 2.177909 3.426307 1.097163 8.107479 6.067593 2.763360 8.834927 6.994137 8.330788 10.018891 6.214167 8.254378 5.003194 2.513134 4.338010 0.000000 4.945507 5.082859 4.134425 5.100007 6.486960 2.804974 2.193696 5.103037 4.079114 2.721234 7.645636 6.898054 9.236555 8.922126 8.290850 1.094756 3.442225 10.712746 2.153061 3.920298 3.409940 4.318036 6.122698 2.067694 7.697803 6.259766 9.812227 8.768440 0.000000 4.975375 6.780309 2.415833 3.691633 4.228622 2.687410 2.161768 4.825999 4.985574 4.092282 5.642839 3.750335 6.173739 6.458570 4.896072 3.421875 1.093275 7.448844 3.917347 2.179945 3.425964 7.168138 5.810157 4.682721 6.286245 2.743646 7.534230 5.008568 4.338891 0.000000 12.162656 10.069616 6.914347 6.377214 4.914261 8.279155 9.020942 7.386743 8.724858 9.127989 4.611289 4.117725 2.179704 3.427068 2.731686 10.433552 8.487728 1.104242 11.254836 9.463794 10.802840 11.600593 7.283848 10.201698 5.544636 4.835164 3.750259 2.532094 11.006178 7.422480 0.000000 13.170545 9.595916 7.239745 6.389694 4.915983 8.574486 9.556014 7.105897 8.510430 9.176218 4.113919 4.617563 2.181273 2.722672 3.437395 10.943684 9.269385 1.104119 11.928831 10.400977 11.667676 11.283264 6.742284 10.265001 4.791265 5.576421 2.513423 3.765160 11.363621 8.259555 1.788501 0.000000 12.645574 9.816005 7.047944 6.356578 4.891088 8.395228 9.257518 7.224001 8.592838 9.122133 4.360081 4.343149 2.176254 3.099400 3.078278 10.620364 8.895827 1.107902 11.528772 9.949691 11.210808 11.422464 7.000235 10.205271 5.177727 5.180709 3.216660 3.179131 11.085910 7.902662 1.780234 1.780852 0.000000 2.921000 7.551497 5.873031 7.085255 8.307109 4.738388 3.460579 7.375887 6.488763 5.087740 9.607926 8.372571 10.824604 10.763782 9.678691 2.182356 3.918213 12.215756 1.094019 3.446276 2.176719 6.641258 8.441129 4.512533 9.834465 7.508065 11.743395 9.914870 2.482885 5.011313 12.333907 12.979211 12.570779 0.000000 2.926432 8.818062 4.851465 6.183673 6.727257 4.698535 3.460729 7.222270 7.127156 5.965017 8.140223 6.077510 8.394576 8.863200 7.020581 3.920063 2.181328 9.511484 3.446398 1.094057 2.177482 8.795422 8.253765 6.192092 8.810068 4.997765 9.953514 6.841747 5.014246 2.526433 9.302356 10.399736 9.904828 4.345608 0.000000 8.717021 2.488694 5.409819 5.443617 6.865509 4.385266 5.082004 4.470172 3.118945 3.049714 7.438403 7.905925 9.678856 8.838999 9.233859 4.738768 6.497337 11.173749 5.926175 7.417575 7.156903 1.101488 4.966247 2.405074 6.955986 7.771551 9.399632 10.055407 3.775590 6.998416 11.776769 11.549856 11.520180 6.062980 8.482109 0.000000 8.674321 2.492411 5.378897 5.418203 6.839475 4.357040 5.049969 4.453318 3.104733 3.027744 7.413814 7.878031 9.651174 8.813013 9.204852 4.805305 6.390196 11.150212 5.969854 7.314213 7.116711 1.101166 4.954036 2.374603 6.933623 7.743991 9.374196 10.025024 3.977101 6.848048 11.671600 11.452165 11.659603 6.168262 8.341864 1.815870 0.000000 10.187496 2.411435 6.506041 6.278701 7.608058 5.623873 6.476128 5.068526 3.837251 4.204683 7.934501 8.798829 10.319169 9.315018 10.058632 6.233800 7.857108 11.781194 7.420337 8.836816 8.628645 1.100925 5.270125 3.699900 7.262915 8.815715 9.721921 10.966355 5.308301 8.263427 12.434169 12.002004 12.204101 7.544042 9.879523 1.796372 1.796582 0.000000 0.2546284 0.1211502 0.0822846 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74428 LenC2= 12070 LenP2D= 37205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.75D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1644.86548145908 -1644.98204167551 -0.116560216437 -1645.20299286256 -0.220951187046 -1645.19922418384 0.003768678723 -1645.23565755076 -0.036433366921 -1645.24163289609 -0.005975345330 -1645.24178476296 -0.000151866873 -1645.24183313209 -0.000048369124 -1645.24183888477 -0.000005752686 -1645.24182625662 0.000012628147 -1645.24183968449 -0.000013427868 -1645.24183733150 0.000002352988 -1645.24184009658 -0.000002765079 -1645.24184016117 -0.000000064582 -1645.24184016201 -0.000000000849 -1645.24184016217 -0.000000000151 -1645.24184016225 -0.000000000084 -1645.24184016 17 1.640528783229e+03 -7.502845318243e+03 2.399660809485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71004551e-01 -6.32010786e-01 4.67922503e-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 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038078021 0.025808993 0.003247470 -0.018105888 -0.022865212 -0.028335948 0.001513473 0.001014263 -0.002451111 -0.007405250 0.018191764 -0.000292943 -0.001015512 -0.004132331 -0.000450569 0.003302802 0.013268077 0.002179613 0.003761295 -0.002242602 -0.000739758 -0.002499089 -0.020861308 -0.003932934 0.002913645 -0.004669263 0.005596886 0.004189212 -0.014840854 -0.000664957 -0.014026522 -0.005064671 0.005922199 0.000205166 0.017067116 -0.004962196 -0.014672255 0.007361485 -0.000639517 0.000348529 -0.008875824 0.003171696 0.008610227 0.002786271 -0.003220197 0.012016481 -0.001157245 0.003388063 0.001103122 0.013196710 -0.003784911 -0.007940812 0.002889847 -0.002821337 0.009477174 -0.007592298 0.005358261 -0.003828592 0.010467215 -0.004529182 -0.023351340 -0.016570527 -0.001877348 0.011951178 -0.000667289 0.017845228 -0.004495967 -0.000820528 0.000258787 0.005015637 -0.000232909 -0.001476457 0.004251355 -0.005893690 0.000870751 0.006815577 -0.003392073 0.000167129 -0.006181908 -0.001138650 0.002059056 -0.002098163 0.005885791 -0.002112818 -0.002910335 -0.005150688 0.001133238 -0.005737692 -0.002947992 0.000481658 -0.000628600 0.006069986 -0.002267116 -0.005651289 -0.002491741 0.002138797 -0.003625063 0.005269581 0.006086335 0.005467706 -0.000038015 0.001995847 0.002018684 0.005283878 -0.001378047 -0.001713439 0.001325677 0.005237623 0.006130696 0.000935399 0.001746934 -0.001282263 -0.005176343 -0.002948225 0.038078021 0.008828560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.27124423857 -1645.27120474790 0.000039490675 -1645.27120764022 -0.000002892321 -1645.27135249031 -0.000144850093 -1645.27135957162 -0.000007081306 -1645.27135871116 0.000000860463 -1645.27135967162 -0.000000960465 -1645.27135967552 -0.000000003894 -1645.27135967563 -0.000000000116 -1645.27135967573 -0.000000000097 -1645.27135967565 0.000000000075 -1645.27135968 11 1.638811482910e+03 -7.420016935104e+03 2.359204274042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704281 -88.106392 -13.995633 -9.970507 -9.961001 -9.957598 -9.954798 -9.938729 -9.928120 -9.924642 -9.923704 -9.921938 -9.921898 -9.919551 -9.918501 -9.915982 -9.914555 -9.908610 -9.904853 -9.902582 -9.900288 -9.894300 -9.183368 -7.707472 -7.009048 -6.995481 -6.995033 -5.730943 -5.725482 -5.716622 -0.873565 -0.812346 -0.781977 -0.771491 -0.766310 -0.728316 -0.708986 -0.696097 -0.691845 -0.674214 -0.663994 -0.630931 -0.614056 -0.589388 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1.08224 0.85930 1.79337 1.79058 1.81115 0.21158 0.21212 0.20922 0.63669 0.59932 0.85825 0.45814 0.37548 0.94119 1.15968 0.83033 0.87706 0.76568 0.92086 1.16041 0.86229 -0.10673 0.32954 0.29472 1.17441 0.81381 0.76902 0.39853 0.88907 0.91383 0.75989 -0.03736 0.05105 0.21574 1.17435 0.81383 0.75350 0.46102 0.90294 0.91677 0.78484 -0.18871 -0.19073 0.21973 1.17439 0.81377 0.76544 0.41789 0.88772 0.91452 0.76512 -0.04374 0.05855 0.22004 1.17436 0.81381 0.75459 0.46166 0.90477 0.90790 0.78807 -0.18437 -0.15664 0.17654 1.17429 0.81396 0.74588 0.54544 0.93011 0.91580 0.79303 0.10046 0.04385 0.23249 1.17445 0.81385 0.74172 0.68489 0.94865 0.84643 0.76879 -0.04150 -0.04008 0.25831 1.17427 0.81391 0.74281 0.55266 0.93037 0.91285 0.80103 0.09637 -0.02256 0.25497 1.17437 0.81398 0.75052 0.55762 0.91833 0.93817 0.75847 0.03842 0.16847 0.24702 1.17439 0.81395 0.75392 0.55685 0.95718 0.91513 0.73677 0.14924 0.08669 0.22649 1.17444 0.81403 0.75985 0.39405 0.90779 0.91112 0.74453 -0.16176 -0.18913 0.20231 1.17439 0.81401 0.74932 0.55984 0.93227 0.91350 0.76736 0.20260 0.04767 0.25138 1.17439 0.81402 0.74962 0.56279 0.91343 0.93484 0.76493 0.01306 0.20489 0.25416 1.17437 0.81400 0.75121 0.55775 0.91162 0.92570 0.77717 0.03094 0.18323 0.23749 1.17439 0.81396 0.75527 0.55922 0.95270 0.90172 0.75289 0.14525 0.08839 0.21455 1.17419 0.81432 0.72345 0.73049 0.89167 0.91533 0.92464 0.18324 0.21938 0.23321 1.17437 0.81406 0.75089 0.53053 0.94524 0.88878 0.78489 0.16580 -0.04251 0.21580 1.17438 0.81405 0.75163 0.53518 0.89597 0.93956 0.78277 -0.08514 0.18129 0.22733 1.17452 0.81396 0.75193 0.64708 0.81724 0.87978 0.83188 -0.03311 0.00193 0.22959 1.17426 0.81437 0.72411 0.81894 0.80559 0.93710 0.95614 0.13745 0.24818 0.24430 0.51504 0.25031 0.51744 0.25088 0.51952 0.26740 0.51178 0.21893 0.51635 0.25429 0.51617 0.25437 0.51827 0.26255 0.50967 0.21279 0.50975 0.26365 0.51013 0.26419 0.50627 0.25630 0.51193 0.23529 0.51165 0.23407 0.50667 0.22637 0.50654 0.22481 0.50480 0.22825 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 Cl S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056264 0.207538 -0.093840 0.051994 0.352462 0.026277 0.359308 -0.295306 -0.155520 -0.256682 -0.365371 -0.370605 0.442777 -0.412330 -0.386124 -0.363492 -0.358348 -0.809930 -0.227842 -0.217021 -0.114792 -0.860453 0.234657 0.231679 0.213083 0.269290 0.229358 0.229461 0.219179 0.277540 0.226596 0.225679 0.237431 0.252778 0.254278 0.266954 0.268651 0.266950 0.00000 -4.38276688e-01 -1.00781593e+00 1.14501539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1140 -2.5616 0.2910 2.8085 -133.3361 -125.7698 -150.2763 -20.7286 2.4538 -3.5067 3.1246 10.6909 -13.8155 -20.7286 2.4538 -3.5067 -242.4994 18.5204 -42.8059 -17.7128 -36.2321 4.7712 -23.2843 20.0813 -13.2237 -7.7021 -10511.9081 -4834.2312 -257.2237 -632.0945 133.6853 -500.3380 189.5651 59.8428 274.0074 -2604.0068 -1936.5365 -966.4615 65.2980 37.2481 -63.4839 0 -1645.2713597 5.745E-9 3.765E-4 2.3230781,7.9484364,-10.2715146,-15.4112204,1.8243714,-2.6071085 C01 [X(C19H16Cl1N1S1)] -0.4382767 -1.0078159 0.1145015 @ 0.001026481 0.000722756 -0.000087095 -0.000373678 0.000671408 -0.000286257 0.000028837 -0.000360355 0.000130912 -0.000017527 -0.000179780 -0.000375363 -0.000054819 0.000245612 0.000054546 0.000021036 0.000108603 0.000032389 0.000213345 0.000184237 -0.000007284 -0.000162352 0.000453060 0.000020753 0.000691327 -0.000936230 0.000172233 -0.000558668 0.000165555 0.000094494 0.000375095 0.000145059 0.000034947 -0.000020895 -0.000465487 0.000152970 0.000274186 -0.000209290 0.000001156 -0.000294700 0.000139610 -0.000033624 -0.000129964 0.000106743 -0.000028716 -0.000730656 -0.000103137 0.000044240 -0.000077774 -0.000414668 0.000069617 0.000110648 -0.000034215 0.000193726 0.000861358 0.000543958 -0.000055638 0.000551065 0.000527333 -0.000083065 -0.002062515 -0.001537909 0.000215029 0.000792706 0.000091594 0.000506836 0.000383171 -0.000107704 0.000181984 0.000071719 -0.000229208 -0.000217511 -0.000335268 0.000265523 -0.000156780 -0.000088539 0.000085190 -0.000036609 0.000062017 0.000008700 0.000012818 0.000010875 -0.000060865 0.000019845 0.000056469 0.000056661 0.000014090 0.000065699 0.000021517 -0.000053776 -0.000055525 -0.000021549 -0.000064159 0.000005784 0.000001807 -0.000063737 0.000043568 -0.000035318 -0.000067277 -0.000122466 -0.000008460 -0.000039417 -0.000025664 -0.000112375 0.000028269 0.000001389 0.000054181 -0.000246517 -0.000288971 0.000144544 -0.000047492 -0.000246794 0.000072898 -0.000030540 309.7279999999998 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178350 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.7279999999998 0 1 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4615.inp" -scrdir="/scratch/" chk=000178350-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 000178350 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.002047 0.000370 0.107586 0.028114 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.555444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.7298364374 268 616 268 85 85 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 0 309.7279999999998 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.793282 0.000000 6.837714 4.652098 0.000000 8.204461 4.101272 1.373131 0.000000 9.078279 5.309074 2.440383 1.493325 0.000000 6.144650 4.168259 1.367569 2.367396 3.708635 0.000000 4.649763 5.420325 2.432223 3.708113 4.865693 1.495348 0.000000 8.923911 2.766987 2.434062 1.419114 2.547931 2.783910 4.278107 0.000000 8.395834 1.829186 2.825640 2.445041 3.830749 2.437692 3.825076 1.413992 0.000000 7.019032 2.871982 2.440051 2.797343 4.289651 1.421936 2.548397 2.437175 1.411859 0.000000 10.489842 5.533353 3.760551 2.556053 1.421430 4.918383 6.189396 3.010439 4.423256 5.223295 0.000000 8.680575 6.584960 2.812811 2.520294 1.421655 4.179088 4.983164 3.826904 4.964802 5.112560 2.434631 0.000000 11.092920 7.941129 5.117766 4.370680 2.877680 6.468283 7.414664 5.279495 6.646203 7.164680 2.465872 2.464330 0.000000 11.396395 6.906946 4.902305 3.845244 2.462803 6.158288 7.321791 4.419451 5.831655 6.587765 1.409354 2.809364 1.419209 0.000000 9.759968 7.772057 4.220298 3.821022 2.462984 5.586027 6.336473 5.009364 6.250487 6.499473 2.811117 1.407725 1.419916 2.428898 0.000000 4.104088 5.712761 3.745545 4.913665 6.179785 2.558498 1.421762 5.214301 4.426067 3.019381 7.450320 6.379408 8.797593 8.641640 7.738562 0.000000 4.104321 6.655756 2.807545 4.175693 4.986180 2.517876 1.421877 5.093562 4.948298 3.817213 6.394887 4.698833 7.154139 7.331149 5.913066 2.439079 0.000000 12.294883 9.387731 6.598306 5.888524 4.395579 7.957661 8.840841 6.769246 8.148790 8.681868 3.859381 3.857694 1.518075 2.559358 2.559660 10.234091 8.470637 0.000000 2.792502 7.091645 4.893568 6.158185 7.318426 3.851320 2.468064 6.580916 5.833540 4.425581 8.649873 7.320477 9.779476 9.766658 8.613246 1.410352 2.824253 11.157618 0.000000 2.795625 7.875588 4.212871 5.581659 6.334060 3.823647 2.468196 6.483883 6.240980 5.007308 7.751263 5.901212 8.319406 8.618680 7.005112 2.826028 1.408738 9.552293 2.457735 0.000000 1.819747 8.045685 5.061224 6.418294 7.366417 4.324953 2.830020 7.105031 6.594231 5.232840 8.763654 7.100221 9.551762 9.739586 8.277509 2.428458 2.426819 10.835695 1.408846 1.409401 0.000000 9.203298 1.875714 5.458095 5.336543 6.724683 4.531476 5.381031 4.227315 2.898932 3.116174 7.187876 7.850476 9.506661 8.589760 9.149009 5.196644 6.759987 10.994006 6.431858 7.758008 7.599489 0.000000 10.015067 2.859210 3.422315 2.190774 2.790870 3.876966 5.370786 1.093159 2.175477 3.429245 2.695542 4.200595 5.142576 4.050635 5.172685 6.290464 6.150768 6.554308 7.665586 7.549355 8.196645 4.605130 0.000000 6.780693 3.058747 3.419551 3.887960 5.379638 2.186050 2.778763 3.435260 2.184176 1.091160 6.300074 6.164020 8.253279 7.672301 7.560106 2.703835 4.173279 9.770036 4.049180 5.154620 5.085817 2.609736 4.344266 0.000000 10.988005 4.854478 4.152566 2.800925 2.192683 5.106379 6.502934 2.697929 4.064059 5.107167 1.095311 3.438793 3.443079 2.157682 3.906035 7.654540 6.919956 4.716464 8.940437 8.314203 9.212760 6.622884 2.018031 6.130631 0.000000 7.635693 6.759560 2.411434 2.691121 2.160490 3.692785 4.216032 4.107101 5.008758 4.848321 3.418015 1.093542 3.459329 3.902789 2.184095 5.619092 3.734537 4.742167 6.436853 4.865118 6.105385 7.802120 4.716798 5.824558 4.336139 0.000000 12.465861 7.317517 5.878819 4.723348 3.450063 7.079714 8.310137 5.063900 6.468453 7.370156 2.169398 3.906346 2.177481 1.097024 3.426488 9.598897 8.387500 2.763648 10.765946 9.691909 10.790628 9.090997 4.486235 8.436507 2.468772 4.999718 0.000000 9.673568 8.731405 4.843072 4.688719 3.450754 6.174792 6.710659 5.965246 7.133595 7.229520 3.908244 2.169036 2.177909 3.426307 1.097163 8.107479 6.067593 2.763359 8.834927 6.994137 8.330788 10.018891 6.214167 8.254379 5.003194 2.513135 4.338010 0.000000 4.945506 5.082859 4.134425 5.100008 6.486961 2.804975 2.193696 5.103036 4.079114 2.721234 7.645637 6.898054 9.236555 8.922127 8.290851 1.094756 3.442225 10.712746 2.153060 3.920299 3.409940 4.318036 6.122699 2.067695 7.697804 6.259766 9.812227 8.768441 0.000000 4.975375 6.780309 2.415833 3.691632 4.228621 2.687410 2.161768 4.825999 4.985573 4.092282 5.642838 3.750335 6.173738 6.458570 4.896072 3.421875 1.093275 7.448844 3.917347 2.179945 3.425964 7.168138 5.810157 4.682722 6.286245 2.743646 7.534230 5.008568 4.338891 0.000000 12.162656 10.069616 6.914347 6.377213 4.914261 8.279156 9.020943 7.386744 8.724859 9.127989 4.611289 4.117725 2.179705 3.427068 2.731686 10.433552 8.487728 1.104242 11.254836 9.463794 10.802840 11.600593 7.283849 10.201699 5.544636 4.835165 3.750260 2.532093 11.006179 7.422480 0.000000 13.170545 9.595916 7.239745 6.389694 4.915983 8.574485 9.556015 7.105897 8.510430 9.176218 4.113919 4.617563 2.181273 2.722671 3.437395 10.943683 9.269385 1.104120 11.928831 10.400977 11.667675 11.283264 6.742284 10.265001 4.791264 5.576422 2.513423 3.765160 11.363621 8.259555 1.788501 0.000000 12.645574 9.816006 7.047944 6.356578 4.891088 8.395228 9.257519 7.224002 8.592839 9.122133 4.360082 4.343150 2.176255 3.099400 3.078278 10.620365 8.895827 1.107901 11.528772 9.949691 11.210809 11.422464 7.000235 10.205272 5.177727 5.180710 3.216660 3.179131 11.085911 7.902662 1.780233 1.780852 0.000000 2.920999 7.551497 5.873031 7.085256 8.307110 4.738389 3.460579 7.375887 6.488763 5.087740 9.607926 8.372572 10.824604 10.763783 9.678691 2.182357 3.918214 12.215756 1.094020 3.446277 2.176720 6.641258 8.441129 4.512533 9.834465 7.508065 11.743396 9.914871 2.482884 5.011313 12.333908 12.979212 12.570780 0.000000 2.926432 8.818062 4.851465 6.183673 6.727257 4.698535 3.460729 7.222270 7.127155 5.965016 8.140222 6.077510 8.394576 8.863200 7.020581 3.920063 2.181328 9.511484 3.446398 1.094056 2.177481 8.795421 8.253765 6.192092 8.810068 4.997765 9.953514 6.841747 5.014246 2.526434 9.302356 10.399736 9.904828 4.345608 0.000000 8.717020 2.488695 5.409819 5.443617 6.865509 4.385265 5.082004 4.470171 3.118945 3.049714 7.438403 7.905925 9.678855 8.839000 9.233859 4.738768 6.497337 11.173749 5.926175 7.417575 7.156904 1.101488 4.966247 2.405074 6.955986 7.771551 9.399632 10.055407 3.775591 6.998416 11.776770 11.549856 11.520181 6.062981 8.482109 0.000000 8.674320 2.492411 5.378896 5.418203 6.839475 4.357040 5.049968 4.453318 3.104733 3.027744 7.413814 7.878031 9.651174 8.813014 9.204852 4.805304 6.390196 11.150212 5.969854 7.314212 7.116711 1.101167 4.954036 2.374602 6.933623 7.743991 9.374196 10.025024 3.977101 6.848047 11.671600 11.452165 11.659603 6.168261 8.341863 1.815871 0.000000 10.187496 2.411436 6.506040 6.278701 7.608058 5.623872 6.476128 5.068525 3.837251 4.204683 7.934502 8.798830 10.319168 9.315019 10.058632 6.233800 7.857108 11.781194 7.420337 8.836816 8.628645 1.100925 5.270125 3.699900 7.262916 8.815715 9.721921 10.966356 5.308301 8.263427 12.434170 12.002004 12.204102 7.544041 9.879523 1.796372 1.796582 0.000000 C19H16ClNS 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 0 309.7279999999998 AuxInfo=1/0/N:18,22,14,15,11,12,16,17,19,20,8,10,13,5,7,21,9,4,6,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:38ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s4;s2s8;s6s9;s5;s5;;s11s13;s12s13;s7;s7;s13;s16;s17;s1s19s20;s2;s8;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2546284 0.1211502 0.0822847 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= 14878 NPrTT= 74428 LenC2= 12070 LenP2D= 37205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.75D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1644.91149371339 -1645.00348429198 -0.091990578596 -1645.22248887361 -0.219004581624 -1645.21929150066 0.003197372949 -1645.26270743483 -0.043415934174 -1645.27091283027 -0.008205395434 -1645.27113959819 -0.000226767927 -1645.27120511315 -0.000065514954 -1645.27121426775 -0.000009154599 -1645.27126645872 -0.000052190970 -1645.27127575087 -0.000009292154 -1645.27127385395 0.000001896916 -1645.27127609409 -0.000002240134 -1645.27127614726 -0.000000053173 -1645.27127614790 -0.000000000639 -1645.27127614811 -0.000000000212 -1645.27127614814 -0.000000000026 -1645.27127614816 -0.000000000017 -1645.27127615 18 1.638811790772e+03 -7.420017423023e+03 2.359204519666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 8.87D+02 1.41D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.87D+02 2.32D+00. 114 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.11D-01 1.28D-01. 114 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.53D-04 3.71D-03. 90 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.65D-07 3.89D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.30D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.30D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.928 -9.889 325.915 -2.600 3.881 99.132 681.620 3.555 635.882 -9.211 13.597 154.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4461.700S 2017-09-13T23:29:58.000+02:00 -100.70429 -88.10638 -13.99563 -9.97051 -9.96099 -9.95759 -9.95479 -9.93873 -9.92812 -9.92465 -9.92370 -9.92194 -9.92190 -9.91954 -9.91850 -9.91598 -9.91456 -9.90861 -9.90485 -9.90258 -9.90029 -9.89430 -9.18337 -7.70746 -7.00905 -6.99548 -6.99504 -5.73093 -5.72547 -5.71661 -0.87356 -0.81234 -0.78197 -0.77149 -0.76631 -0.72831 -0.70898 -0.69610 -0.69185 -0.67422 -0.66400 -0.63093 -0.61405 -0.58939 -0.56801 -0.55474 -0.54742 -0.52590 -0.51521 -0.48003 -0.46077 -0.45444 -0.44950 -0.42446 -0.41814 -0.40978 -0.40357 -0.40256 -0.39786 -0.39142 -0.38943 -0.38064 -0.37765 -0.37315 -0.36988 -0.36089 -0.35235 -0.34368 -0.33916 -0.33121 -0.32171 -0.31929 -0.30581 -0.30258 -0.29919 -0.29449 -0.28331 -0.26976 -0.26160 -0.24145 -0.22644 -0.21797 -0.20965 -0.20518 -0.20083 -0.08438 -0.07693 -0.05025 -0.03816 -0.02453 -0.01360 -0.01119 -0.00095 0.01458 0.06301 0.07237 0.08512 0.09514 0.09822 0.10405 0.11214 0.11864 0.12741 0.12954 0.14323 0.14448 0.14614 0.14754 0.15355 0.16084 0.16407 0.16951 0.17592 0.18299 0.19162 0.19928 0.20612 0.21090 0.21690 0.22069 0.22891 0.23718 0.24225 0.24604 0.24675 0.25469 0.25557 0.25810 0.27014 0.27130 0.28172 0.29614 0.29745 0.30008 0.30906 0.31251 0.31422 0.31862 0.32087 0.33032 0.33309 0.33569 0.34133 0.34918 0.35211 0.35961 0.36781 0.37488 0.37666 0.38007 0.38391 0.39283 0.39860 0.39944 0.40418 0.40704 0.41116 0.41716 0.41878 0.42347 0.42706 0.42904 0.43429 0.43857 0.44457 0.45664 0.47205 0.47698 0.48987 0.49505 0.49764 0.50735 0.51314 0.52351 0.55036 0.55217 0.57125 0.57942 0.58890 0.60072 0.60907 0.62018 0.62646 0.63337 0.64473 0.64569 0.66349 0.67725 0.68550 0.69282 0.70049 0.71201 0.73791 0.75603 0.77397 0.77979 0.79546 0.79658 0.82661 0.84409 0.86620 0.88891 0.90241 0.91685 0.93580 0.93877 0.95541 0.96390 0.97366 0.99664 1.00153 1.01626 1.02503 1.03142 1.03625 1.05130 1.06280 1.06840 1.07493 1.08816 1.09191 1.11283 1.13314 1.15686 1.19787 1.21076 1.22108 1.25574 1.27044 1.27833 1.28517 1.31443 1.35323 1.42277 1.44185 1.47318 1.49011 1.51074 5.11014 5.12917 5.22370 5.87358 5.90546 5.90856 7.45727 8.81130 22.25458 22.38919 22.45250 22.51625 22.52025 22.53690 22.56180 22.57874 22.59496 22.59953 22.65014 22.68139 22.69290 22.70961 22.72462 22.73519 22.75931 22.78484 22.79797 31.56812 191.71586 217.71369 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 Cl S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056313 0.207457 -0.093940 0.052070 0.352467 0.026418 0.359302 -0.295310 -0.155411 -0.256814 -0.365376 -0.370606 0.442847 -0.412406 -0.386123 -0.363385 -0.358271 -0.809908 -0.227905 -0.217042 -0.114692 -0.860524 0.234617 0.231664 0.213077 0.269286 0.229377 0.229463 0.219127 0.277546 0.226589 0.225670 0.237426 0.252775 0.254264 0.266968 0.268656 0.266960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S N C C C C C C C C C C C C C C C C C C C -0.056313 0.207457 -0.093940 0.052070 0.352467 0.026418 0.359302 -0.060693 -0.155411 -0.025149 -0.152299 -0.101319 0.442847 -0.183029 -0.156660 -0.144259 -0.080725 -0.120224 0.024870 0.037222 -0.114692 -0.057940 0.00000 5.16555428e-01 9.76795102e-01 1.11139488e-02 3.91928235e+02 -9.88873488e+00 3.25915425e+02 -2.59992157e+00 3.88147359e+00 9.91322968e+01 -34.0368 -17.8860 -5.0835 -0.0024 -0.0015 -0.0012 1.8453 5.0539 21.4086 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 -33.9160 -17.8219 21.3489 39.5599 47.1018 52.8856 71.2034 92.7576 135.2683 154.1667 171.0475 185.9161 212.8829 224.4023 229.8810 259.0517 287.7528 308.9828 324.9839 354.3981 371.8304 404.0098 407.4466 427.6454 470.6258 475.0599 486.2592 541.7591 570.7369 572.2426 626.2202 637.2400 638.3324 669.3630 683.3071 717.2668 729.4285 735.4106 759.6895 792.2890 822.8136 829.1873 832.2650 840.3034 852.6252 861.7138 877.9668 951.1093 953.8267 960.9505 969.2852 985.2115 986.5296 990.3045 996.7376 997.7852 1008.2825 1039.2240 1047.0713 1075.1554 1103.5837 1108.9853 1123.2027 1128.7951 1185.7546 1196.9044 1225.4636 1245.4431 1293.3137 1304.5997 1309.3413 1318.3549 1338.2434 1349.1966 1360.7417 1391.2258 1395.5114 1396.7732 1410.0429 1416.3685 1455.3921 1462.2988 1470.5507 1471.3825 1481.4924 1510.5812 1534.3073 1558.7576 1577.4232 1579.2943 1600.1128 1623.5192 2973.6478 3007.3182 3054.8291 3085.3342 3118.4782 3122.0520 3124.6978 3133.9316 3142.1391 3145.6178 3157.9271 3160.4236 3168.3624 3169.6761 3178.1379 3180.7562 1.0105 3.6124 3.7196 5.3193 4.8202 6.5087 4.8126 5.3063 5.0475 3.7823 4.2038 3.1406 7.7101 2.7344 1.7539 6.4983 4.5984 4.7139 5.3998 3.7433 5.8669 2.8300 2.8932 6.3652 4.0028 5.0950 3.0770 4.9386 4.7735 5.0223 6.9342 3.9527 6.3202 7.1060 7.9232 3.6904 2.7385 2.2983 6.5975 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