Gaussian 09 GINC-KIMIK2069 CBGUSER 000189435 EM64L-G09RevD.01 17-Oct-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 350.26861279999974 0 1 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31456.inp" -scrdir="/scratch/" chk=000189435.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189435 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 19 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 23 25 25 25 13 25 17 17 17 24 8 10 8 9 14 11 16 17 12 15 13 26 20 21 15 18 27 28 19 29 19 30 31 22 32 23 33 24 34 24 35 36 37 38 1.7532 1.801 1.3454 1.3418 1.3471 1.3341 1.359 1.3673 1.4895 1.4067 1.4042 1.4083 1.4043 1.5049 1.4809 1.4085 1.3948 1.087 1.4068 1.4056 1.3989 1.3956 1.0921 1.0899 1.3962 1.0923 1.3986 1.0908 1.0899 1.396 1.094 1.396 1.091 1.3978 1.0892 1.3984 1.0888 1.0978 1.0961 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 8 9 6 6 7 7 7 16 6 6 12 8 8 13 10 10 20 1 1 11 7 7 18 10 10 13 9 9 19 2 2 2 3 3 4 14 14 19 16 16 18 12 12 22 12 12 23 20 20 24 21 21 24 5 5 22 1 1 1 36 36 37 1 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 10 9 14 14 7 11 11 16 17 17 12 15 15 13 26 26 20 21 21 11 15 15 18 27 27 13 28 28 19 29 29 3 4 9 4 9 9 19 30 30 18 31 31 22 32 32 23 33 33 24 34 34 24 35 35 22 23 23 36 37 38 37 38 38 106.0151 118.2164 122.63 117.6726 119.6953 116.0469 123.1267 120.8046 119.5529 121.6594 118.7858 116.4625 122.1111 121.4256 117.7019 120.0457 122.2524 119.8481 120.0226 120.1281 124.0621 115.4948 120.4394 120.3462 119.4047 120.2449 118.3807 120.2279 121.3829 120.3563 120.6664 118.9772 102.9737 103.2131 115.3978 103.8246 116.2069 113.5976 119.9753 119.9362 120.0885 120.0557 119.8439 120.0996 120.3746 119.6186 120.0059 120.4119 120.0984 119.4874 117.9541 120.7141 121.3314 117.9351 120.7884 121.2764 118.455 118.3541 123.1908 112.3677 112.4885 107.2253 108.9695 107.6518 107.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 10 10 8 8 9 9 14 14 8 8 14 14 8 8 9 9 6 6 7 7 7 7 17 17 7 7 7 16 16 16 6 6 15 15 6 6 12 12 8 8 26 26 10 10 21 21 10 10 20 20 1 1 11 11 7 7 27 27 9 9 29 29 14 14 30 30 12 12 32 32 12 12 33 33 20 20 34 34 21 21 35 35 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 25 25 25 8 8 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 15 36 37 38 7 11 12 15 6 11 6 11 16 17 16 17 18 27 18 27 13 26 13 26 19 29 19 29 2 3 4 2 3 4 20 21 20 21 13 28 13 28 1 15 1 15 22 32 22 32 23 33 23 33 10 28 10 28 19 30 19 30 18 31 18 31 16 31 16 31 24 34 24 34 24 35 24 35 5 23 5 23 5 22 5 22 8.9266 -171.7797 56.4394 -66.9824 174.5311 179.4446 1.1309 179.962 0.3055 111.341 -70.3031 -69.1939 109.162 177.8472 -1.6376 -1.6075 178.9077 -178.4022 2.3494 1.0792 -178.1692 -1.7737 178.1449 179.9902 -0.0913 1.0025 -179.0261 -179.4978 0.4736 -157.0734 -36.3634 84.0109 23.438 144.1479 -95.4777 -40.8161 138.7916 138.8429 -41.5494 -1.0216 177.9336 179.3388 -1.706 -179.7553 0.9842 0.328 -178.9325 -179.4989 0.8497 0.8938 -178.7576 179.6908 -0.865 -0.7026 178.7416 -178.9893 2.0682 0.332 -178.6105 0.0714 -179.8311 179.3135 -0.589 0.1467 179.8462 -179.8252 -0.1257 -0.6873 179.6139 179.215 -0.4838 -0.4817 179.7519 179.1683 -0.5981 0.111 179.9608 -179.3365 0.5133 179.9925 -0.1217 -0.2427 179.6431 -179.8071 0.307 0.3438 -179.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16290 NPrTT= 83999 LenC2= 13496 LenP2D= 42026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00568 0.00728 0.00888 0.01332 0.01552 0.01704 0.01726 0.01771 0.01887 0.01915 0.02021 0.02048 0.02063 0.02067 0.02074 0.02082 0.02090 0.02093 0.02107 0.02114 0.02120 0.02121 0.02122 0.02127 0.02131 0.02134 0.02139 0.02223 0.02382 0.02823 0.09729 0.10294 0.10568 0.10803 0.14774 0.15488 0.15751 0.15997 0.15999 0.16000 0.16000 0.16004 0.16009 0.16016 0.16039 0.16052 0.16176 0.21705 0.21856 0.22016 0.22213 0.22745 0.23187 0.23591 0.23943 0.24123 0.24721 0.24771 0.24990 0.25000 0.25004 0.25034 0.25143 0.25199 0.25730 0.27797 0.28865 0.31314 0.33618 0.33667 0.33927 0.34127 0.34361 0.34509 0.34574 0.34676 0.34731 0.34744 0.34829 0.34873 0.34907 0.34953 0.35231 0.36188 0.39090 0.41221 0.41323 0.41658 0.41922 0.43935 0.44215 0.44451 0.45009 0.45338 0.45676 0.45735 0.45836 0.46007 0.46045 0.47014 0.49469 0.50582 0.52426 0.53966 0.56410 0.57880 0.61780 RFO step: Lambda=-1.67439376D-07. 1 2 3 0.00177686 0.00000185 0.00000000 0.00000128 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.44308 3.55111 2.67398 2.67000 2.72267 2.66316 2.58195 2.59578 2.83707 2.70139 2.68382 2.67825 2.68058 2.84880 2.81981 2.67882 2.66999 2.05978 2.68786 2.68676 2.67467 2.66130 2.06660 2.06639 2.66071 2.06612 2.66975 2.06959 2.06845 2.66213 2.06611 2.66457 2.06839 2.65686 2.06698 2.65596 2.06671 2.07961 2.08001 2.07995 1.78989 2.07429 2.19887 2.02999 2.05430 2.00771 2.14086 2.13208 2.10009 2.14937 2.03303 2.02985 2.12151 2.13174 2.06885 2.09383 2.12049 2.08220 2.13094 2.07003 2.16278 2.04476 2.07564 2.12623 2.04918 2.10778 2.08362 2.10746 2.09192 2.10803 2.08209 2.09277 1.84661 1.82225 1.96574 1.84356 1.99350 1.97766 2.09221 2.09194 2.09904 2.08475 2.09222 2.10610 2.11463 2.05957 2.10898 2.11352 2.10470 2.06473 2.06339 2.12414 2.09565 2.06387 2.12374 2.09555 2.07257 2.06973 2.14088 1.93001 1.93406 1.83345 1.93581 1.91575 1.91209 0.08313 -3.05578 0.99286 -1.16108 3.05863 3.10565 0.03904 3.13810 0.01056 2.42260 -0.79355 -0.72649 2.34054 3.09651 -0.08668 -0.03749 3.06251 -3.09839 0.04450 0.03635 -3.10394 -0.05783 3.07700 -3.11917 0.01567 0.01092 3.12623 -3.09177 0.02354 -2.79197 -0.68480 1.42756 0.30951 2.41667 -1.75414 -0.26393 2.87182 2.86352 -0.28391 -0.03973 3.08136 3.11675 -0.04535 -3.11227 0.02659 0.03618 -3.10813 -3.13698 0.00420 0.01025 -3.13176 3.13903 -0.02659 -0.00837 3.10920 -3.12442 0.03750 0.01972 -3.10155 -0.00800 3.13294 3.13225 -0.01000 0.01834 -3.13945 -3.09681 0.02859 -0.01988 3.13804 3.12238 -0.00289 -0.00425 3.13388 3.13777 -0.00729 0.00059 3.13492 -3.11752 0.01681 -3.14146 -0.00396 0.00354 3.14104 -3.13992 0.00576 0.00882 -3.12868 0.00000 0.00003 0.00003 0.00000 0.00005 0.00004 -0.00005 0.00005 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00011 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00007 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00053 0.00080 0.00024 0.00051 -0.00024 -0.00028 0.00004 0.00001 0.00022 0.00011 -0.00017 -0.00028 -0.00026 0.00004 0.00014 0.00044 -0.00021 -0.00047 -0.00017 -0.00043 0.00001 0.00000 -0.00010 -0.00012 0.00014 0.00020 0.00000 0.00006 -0.00001 -0.00007 0.00001 -0.00005 0.00010 0.00000 0.00022 0.00011 -0.00005 0.00010 -0.00034 -0.00020 -0.00005 0.00000 0.00005 0.00010 0.00002 -0.00003 -0.00011 -0.00017 0.00008 0.00003 0.00004 0.00006 0.00020 0.00004 -0.00007 0.00009 0.00009 -0.00004 0.00002 0.00005 0.00003 -0.00023 -0.00005 -0.00007 -0.00001 -0.00006 0.00004 -0.00005 -0.00011 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00007 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00011 0.00008 0.00002 -0.00008 0.00006 -0.00009 -0.00005 0.00014 -0.00007 0.00010 -0.00003 -0.00003 -0.00004 0.00008 0.00001 0.00005 -0.00006 0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00008 -0.00012 0.00012 -0.00011 -0.00007 0.00008 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00008 0.00004 0.00001 0.00011 -0.00011 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00007 0.00001 0.00006 -0.00006 0.00004 0.00039 0.00042 0.00206 0.00202 0.00201 -0.00002 -0.00003 -0.00030 -0.00018 0.00022 0.00023 0.00042 0.00042 0.00051 0.00021 0.00031 0.00001 -0.00028 -0.00013 -0.00011 0.00005 0.00020 -0.00012 0.00019 -0.00013 -0.00037 -0.00016 -0.00008 0.00012 0.00142 0.00157 0.00143 0.00113 0.00128 0.00114 0.00228 0.00257 0.00216 0.00244 0.00022 0.00041 0.00035 0.00054 -0.00013 -0.00015 0.00020 0.00018 0.00015 0.00006 -0.00012 -0.00021 -0.00018 0.00002 0.00010 0.00030 -0.00007 -0.00026 -0.00005 -0.00023 -0.00005 0.00001 -0.00021 -0.00015 0.00021 0.00020 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00007 0.00002 0.00017 0.00011 -0.00004 0.00007 -0.00024 -0.00013 -0.00003 -0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00010 -0.00012 3.44316 3.55114 2.67402 2.67006 2.72287 2.66321 2.58188 2.59587 2.83716 2.70135 2.68384 2.67830 2.68061 2.84857 2.81976 2.67875 2.66998 2.05973 2.68791 2.68671 2.67456 2.66133 2.06657 2.06639 2.66069 2.06610 2.66968 2.06959 2.06845 2.66210 2.06611 2.66455 2.06839 2.65683 2.06696 2.65594 2.06669 2.07957 2.07999 2.07993 1.78988 2.07434 2.19892 2.02997 2.05427 2.00772 2.14088 2.13205 2.10011 2.14926 2.03311 2.02987 2.12143 2.13180 2.06876 2.09378 2.12063 2.08213 2.13104 2.07000 2.16275 2.04471 2.07572 2.12624 2.04923 2.10772 2.08366 2.10747 2.09188 2.10802 2.08211 2.09276 1.84669 1.82213 1.96586 1.84346 1.99343 1.97773 2.09221 2.09198 2.09900 2.08476 2.09224 2.10607 2.11467 2.05950 2.10902 2.11353 2.10480 2.06462 2.06334 2.12416 2.09568 2.06387 2.12372 2.09558 2.07256 2.06970 2.14092 1.93002 1.93398 1.83346 1.93587 1.91570 1.91213 0.08353 -3.05536 0.99493 -1.15906 3.06063 3.10563 0.03901 3.13780 0.01038 2.42282 -0.79332 -0.72608 2.34097 3.09702 -0.08647 -0.03718 3.06252 -3.09868 0.04437 0.03624 -3.10390 -0.05763 3.07688 -3.11898 0.01554 0.01055 3.12606 -3.09185 0.02366 -2.79055 -0.68324 1.42899 0.31064 2.41795 -1.75300 -0.26165 2.87439 2.86568 -0.28147 -0.03950 3.08177 3.11710 -0.04481 -3.11240 0.02644 0.03639 -3.10795 -3.13683 0.00426 0.01013 -3.13197 3.13885 -0.02656 -0.00827 3.10951 -3.12449 0.03724 0.01967 -3.10179 -0.00804 3.13295 3.13205 -0.01015 0.01855 -3.13925 -3.09680 0.02858 -0.01988 3.13805 3.12232 -0.00294 -0.00418 3.13389 3.13793 -0.00718 0.00056 3.13499 -3.11775 0.01668 -3.14148 -0.00396 0.00358 3.14109 -3.13991 0.00575 0.00872 -3.12880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000020 0.009201 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940212e-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 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 19 20 20 21 21 22 22 23 23 25 25 25 13 25 17 17 17 24 8 10 8 9 14 11 16 17 12 15 13 26 20 21 15 18 27 28 19 29 19 30 31 22 32 23 33 24 34 24 35 36 37 38 1.822 1.8792 1.415 1.4129 1.4408 1.4093 1.3663 1.3736 1.5013 1.4295 1.4202 1.4173 1.4185 1.5075 1.4922 1.4176 1.4129 1.09 1.4224 1.4218 1.4154 1.4083 1.0936 1.0935 1.408 1.0933 1.4128 1.0952 1.0946 1.4087 1.0933 1.41 1.0945 1.4059 1.0938 1.4055 1.0937 1.1005 1.1007 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 8 8 8 9 6 6 7 7 7 16 6 6 12 8 8 13 10 10 20 1 1 11 7 7 18 10 10 13 9 9 19 2 2 2 3 3 4 14 14 19 16 16 18 12 12 22 12 12 23 20 20 24 21 21 24 5 5 22 1 1 1 36 36 37 1 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 10 9 14 14 7 11 11 16 17 17 12 15 15 13 26 26 20 21 21 11 15 15 18 27 27 13 28 28 19 29 29 3 4 9 4 9 9 19 30 30 18 31 31 22 32 32 23 33 33 24 34 34 24 35 35 22 23 23 36 37 38 37 38 38 102.5529 118.8482 125.9858 116.31 117.7028 115.0331 122.6625 122.1593 120.326 123.15 116.484 116.3016 121.5536 122.1396 118.5362 119.9677 121.4949 119.3012 122.0938 118.6042 123.9183 117.156 118.9255 121.8238 117.4092 120.7669 119.3824 120.7488 119.8584 120.7811 119.2948 119.907 105.8028 104.4071 112.6286 105.6285 114.2191 113.3113 119.8748 119.8592 120.266 119.4476 119.8752 120.6707 121.1594 118.0049 120.8357 121.0957 120.5902 118.3003 118.2233 121.7044 120.072 118.2512 121.6813 120.0662 118.7496 118.5866 122.6634 110.5816 110.8133 105.0492 110.9135 109.7645 109.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 10 10 8 8 9 9 14 14 8 8 14 14 8 8 9 9 6 6 7 7 7 7 17 17 7 7 7 16 16 16 6 6 15 15 6 6 12 12 8 8 26 26 10 10 21 21 10 10 20 20 1 1 11 11 7 7 27 27 9 9 29 29 14 14 30 30 12 12 32 32 12 12 33 33 20 20 34 34 21 21 35 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 25 25 25 8 8 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 15 36 37 38 7 11 12 15 6 11 6 11 16 17 16 17 18 27 18 27 13 26 13 26 19 29 19 29 2 3 4 2 3 4 20 21 20 21 13 28 13 28 1 15 1 15 22 32 22 32 23 33 23 33 10 28 10 28 19 30 19 30 18 31 18 31 16 31 16 31 24 34 24 34 24 35 24 35 5 23 5 23 5 22 5 4.7631 -175.0832 56.887 -66.5251 175.2463 177.9408 2.2367 179.8 0.6052 138.8047 -45.4672 -41.6249 134.1032 177.4171 -4.9663 -2.148 175.4687 -177.5249 2.5498 2.0825 -177.8428 -3.3134 176.2994 -178.7151 0.8977 0.6255 179.1195 -177.1451 1.3489 -159.9682 -39.2364 81.7934 17.7334 138.4652 -100.505 -15.1219 164.5433 164.0677 -16.267 -2.2761 176.549 178.5764 -2.5985 -178.3202 1.5236 2.0732 -178.083 -179.7357 0.2405 0.5873 -179.4365 179.8529 -1.5232 -0.4796 178.1442 -179.0159 2.1484 1.1298 -177.7059 -0.4581 179.5041 179.4648 -0.573 1.0509 -179.8771 -177.4339 1.6381 -1.1389 179.7966 178.8991 -0.1654 -0.2436 179.5579 179.7809 -0.4176 0.034 179.6176 -178.6205 0.963 -179.9921 -0.2266 0.2031 179.9686 -179.904 0.3301 0.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26861279999974 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74101 1.22740 0.97716 1.00773 1.07878 0.83396 1.79434 1.79270 1.81073 0.21096 0.21154 0.20891 0.65687 0.63111 0.85799 0.41200 0.36434 0.91232 1.13094 0.86128 1.02782 0.89317 1.36132 1.37098 1.21702 0.45819 0.45306 0.36193 1.13095 0.86127 1.02757 0.90040 1.16765 1.40630 1.37458 0.31245 0.48522 0.46506 1.13094 0.86129 1.02651 0.90043 1.36727 1.16132 1.42056 0.46645 0.31521 0.49379 1.13091 0.86137 1.02361 0.90493 1.18035 1.36223 1.40682 0.34671 0.45890 0.49403 1.15972 0.83027 0.88340 0.76334 0.92550 1.15930 0.85350 -0.13526 0.29859 0.28115 1.17432 0.81369 0.75680 0.42679 0.86842 0.84107 0.90609 -0.05395 0.06357 -0.09954 1.17434 0.81378 0.76187 0.44505 0.88638 0.92459 0.77719 -0.04150 0.07673 0.23447 1.17423 0.81385 0.74877 0.44555 0.91043 0.86916 0.86740 -0.00124 0.11665 0.00792 1.17438 0.81384 0.76897 0.40022 0.90201 0.91303 0.76452 -0.05750 0.06156 0.23087 1.17427 0.81390 0.74587 0.52637 0.94304 0.91059 0.80275 0.14415 -0.06724 0.24214 1.17430 0.81383 0.75421 0.43935 0.90311 0.88573 0.83907 -0.11718 -0.07990 0.02712 1.17436 0.81389 0.75124 0.61882 0.95973 0.87806 0.78073 -0.02989 -0.05876 0.26087 1.17437 0.81395 0.75588 0.54095 0.88804 0.82432 0.91216 0.16986 0.12268 0.16773 1.17428 0.81394 0.74656 0.54215 0.92940 0.92410 0.79550 0.11150 0.07837 0.22460 1.17435 0.81398 0.75272 0.55333 0.87678 0.82155 0.92823 0.16234 0.14770 0.12728 1.17463 0.81370 0.81881 0.29468 0.71965 0.76738 0.89295 0.09650 0.08797 0.11038 1.17440 0.81409 0.75826 0.51946 0.86863 0.82658 0.92104 0.05256 0.16212 0.12953 1.17438 0.81412 0.75554 0.52644 0.88860 0.83810 0.89688 0.14742 0.19075 -0.00947 1.17438 0.81397 0.75468 0.55178 0.93348 0.86329 0.82008 0.12299 0.10811 0.20616 1.17436 0.81399 0.75249 0.54132 0.90857 0.88663 0.83083 0.04000 0.21365 0.19623 1.17431 0.81411 0.74906 0.53968 0.90892 0.89860 0.84055 0.05740 0.21015 0.20439 1.17431 0.81412 0.74809 0.53862 0.93665 0.87106 0.84140 0.15517 0.12074 0.20705 1.17445 0.81397 0.78570 0.27269 0.74709 0.88521 0.89179 0.01084 0.01259 0.07085 1.17417 0.81437 0.72369 0.81773 0.83173 0.95063 0.96280 0.11755 0.25525 0.25064 0.51575 0.22100 0.51427 0.22174 0.51411 0.21910 0.51367 0.22151 0.51709 0.24138 0.51715 0.24050 0.51180 0.21934 0.51794 0.23119 0.51203 0.22963 0.51250 0.23033 0.50608 0.21070 0.50935 0.22511 0.50428 0.22321 3.3453 -1.2814 -2.8892 4.6023 -146.0408 -136.1884 -151.5330 6.9638 -6.1090 0.8976 -1.4534 8.3990 -6.9456 6.9638 -6.1090 0.8976 115.3680 88.6151 -43.0142 60.9693 23.4389 -40.3845 -16.4222 58.1037 -4.1312 -24.4916 -8980.9923 -3724.3636 -1269.7963 649.7301 -245.8994 -64.5394 -0.1267 -384.3317 -10.9833 -1931.1644 -1624.4653 -867.8396 52.7774 -169.0397 66.8965 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 0 350.26861279999974 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720226 0.000000 4.982066 2.255538 0.000000 4.837782 2.256676 2.273528 0.000000 9.223497 11.545664 9.659639 11.173530 0.000000 4.651836 5.563101 3.869391 4.870126 6.419880 0.000000 5.416545 3.755681 2.988982 3.302597 8.652686 2.420061 0.000000 4.153424 4.498144 2.978289 3.559882 7.776133 1.366310 1.501314 0.000000 5.936468 2.432355 2.452845 2.463225 9.887019 3.680837 1.429516 2.611428 0.000000 4.100787 6.553178 4.597784 5.634782 5.710802 1.373628 3.697008 2.358970 4.887390 0.000000 2.861631 4.637294 3.025822 3.088088 8.501148 2.442458 2.554939 1.417271 3.227070 2.794368 0.000000 5.312406 7.776167 5.816384 7.062362 4.218951 2.435134 4.847535 3.698820 6.088146 1.492178 4.285320 0.000000 1.822001 5.814814 3.934241 4.222624 7.972809 2.831918 3.830185 2.432721 4.595155 2.445732 1.412896 3.831045 0.000000 6.474461 4.835694 4.339286 4.580752 8.442231 2.852270 1.420217 2.482147 2.438888 4.174152 3.675687 5.035968 4.818646 0.000000 2.770736 6.676932 4.632965 5.388087 6.592673 2.436044 4.273766 2.774724 5.281844 1.417573 2.435984 2.546899 1.415372 5.019938 0.000000 7.285453 2.713966 3.621930 3.364636 10.796276 4.827589 2.470503 3.887784 1.418501 6.122436 4.580101 7.217140 5.969759 2.806564 6.630172 0.000000 5.487488 1.415010 1.412901 1.440774 10.464888 4.289766 2.583215 3.138218 1.507519 5.248586 3.234114 6.543864 4.458677 3.851028 5.335646 2.488373 0.000000 7.725900 4.986230 5.091532 5.123349 9.487741 4.229354 2.471771 3.802593 2.828585 5.566855 4.905154 6.351634 6.140131 1.408298 6.419598 2.436018 4.332304 0.000000 8.080830 4.103245 4.806456 4.624285 10.627521 5.056291 2.860976 4.357738 2.457390 6.413641 5.274993 7.339266 6.630537 2.441574 7.119447 1.407985 3.801022 1.412769 0.000000 6.565943 7.909305 6.122346 7.568577 3.700960 2.815790 4.976076 4.175196 6.186739 2.515374 5.104042 1.422355 4.951500 4.911736 3.807946 7.135033 6.806279 6.060891 7.092637 0.000000 5.552879 9.022061 6.971899 8.136651 3.700727 3.739576 6.149289 4.893019 7.392690 2.549982 5.210103 1.421773 4.425821 6.345936 3.020926 8.564550 7.759456 7.675190 8.696505 2.445583 0.000000 7.763013 9.213878 7.442962 8.965807 2.422560 4.218718 6.322145 5.580280 7.521773 3.819309 6.493074 2.466004 6.243256 6.123684 4.998587 8.393269 8.163268 7.165109 8.248233 1.408739 2.832299 0.000000 6.920767 10.194367 8.163419 9.455522 2.420110 4.889852 7.289921 6.141145 8.550357 3.843011 6.578388 2.465844 5.832486 7.333924 4.424159 9.648657 8.981308 8.585171 9.673786 2.831290 1.410028 2.466774 0.000000 7.882394 10.247373 8.335553 9.789928 1.409286 5.046217 7.330755 6.393380 8.573909 4.301546 7.092437 2.809668 6.578691 7.208387 5.211172 9.541957 9.125373 8.333338 9.446155 2.415477 2.416530 1.405948 1.405474 0.000000 1.879165 5.852896 4.635669 3.743373 10.813136 5.440620 5.361773 4.500460 5.471568 5.322758 3.092917 6.714275 2.887772 6.540624 4.222216 6.680454 4.794500 7.577852 7.637142 7.813791 7.194992 9.121381 8.593738 9.432590 0.000000 3.055381 4.163210 2.966173 2.260225 9.586542 3.415801 2.780162 2.177164 3.028546 3.883039 1.089991 5.372915 2.189398 3.975575 3.436903 4.291206 2.824719 5.004226 5.132821 6.153001 6.283708 7.550746 7.659481 8.178342 2.594319 0.000000 6.455788 5.812394 5.015210 5.379236 7.591172 2.524231 2.154745 2.616575 3.420370 3.703419 3.842786 4.362042 4.743952 1.093597 4.688848 3.899934 4.728910 2.180581 3.438377 4.215289 5.606709 5.358627 6.518964 6.384191 6.797606 4.356528 0.000000 2.871682 7.628715 5.516867 6.299995 6.383152 3.422701 5.365966 3.867219 6.354118 2.188670 3.429063 2.789751 2.177167 6.080477 1.093487 7.713922 6.317515 7.485373 8.210375 4.170785 2.729363 5.153724 4.066592 5.077624 4.609886 4.349402 5.679266 0.000000 7.857272 2.307619 3.879166 3.443480 11.753211 5.778799 3.455666 4.778660 2.173769 7.033105 5.306910 8.161175 6.688637 3.899532 7.447942 1.093343 2.655549 3.428047 2.170921 8.086621 9.504832 9.342146 10.604573 10.500901 7.051291 4.873743 4.992704 8.513080 0.000000 8.566539 6.042704 6.155565 6.195212 9.542028 4.875643 3.457413 4.653871 3.923692 6.157653 5.796140 6.763873 6.953057 2.172208 7.109866 3.431692 5.427069 1.095179 2.180595 6.345541 8.041527 7.307696 8.832272 8.481423 8.505720 5.955476 2.513019 8.139641 4.337721 0.000000 9.128890 4.707527 5.729129 5.445671 11.488639 6.120830 3.955516 5.451931 3.446321 7.483608 6.346606 8.359061 7.712342 3.437978 8.211423 2.171602 4.659537 2.184410 1.094579 8.030727 9.720858 9.122131 10.652725 10.356474 8.595831 6.144322 4.351325 9.301842 2.498489 2.523109 0.000000 6.723487 7.115027 5.504411 6.988617 4.598523 2.431646 4.231159 3.700589 5.375802 2.687089 4.840056 2.163071 4.987209 4.099845 4.077964 6.220916 6.091415 5.157823 6.140912 1.093337 3.427145 2.181490 3.924368 3.417605 7.745196 5.813891 3.518416 4.670634 7.161129 5.464827 7.049672 0.000000 4.896157 9.209381 7.118564 8.087675 4.572893 4.116879 6.441897 5.064665 7.649314 2.790369 5.084934 2.191652 4.071747 6.766913 2.725561 8.893448 7.899907 8.142386 9.116720 3.445770 1.094543 3.926470 2.156287 3.402502 6.649066 6.104419 6.072075 2.115297 9.808834 8.569090 10.169452 4.339767 0.000000 8.725353 9.539658 7.915857 9.517432 2.647701 4.874524 6.739601 6.202885 7.874493 4.705198 7.247252 3.465325 7.139173 6.406390 5.961872 8.606361 8.591996 7.285931 8.356781 2.191008 3.925857 1.093799 3.448769 2.171233 9.996961 8.270471 5.676705 6.190767 9.533430 7.329002 9.145320 2.544013 5.019873 0.000000 7.375909 11.157806 9.081444 10.317753 2.643800 5.873531 8.280168 7.072699 9.542737 4.738839 7.380997 3.464956 6.500158 8.344392 5.102400 10.670932 9.924743 9.609748 10.710094 3.924670 2.191816 3.448646 1.093658 2.170629 9.138895 8.444053 7.509896 4.551643 11.625285 9.843540 11.695853 5.017842 2.503594 4.336586 0.000000 2.489233 4.925016 3.759947 2.947854 10.895701 5.298894 4.989844 4.269016 4.879672 5.341866 2.966778 6.763813 3.051028 6.290103 4.389054 6.084757 3.976897 7.261973 7.172622 7.737393 7.395437 9.075524 8.784628 9.507385 1.100481 2.367068 6.684417 4.894363 6.352879 8.259471 8.114863 7.555455 6.974643 9.883267 9.411388 0.000000 2.492527 5.858595 4.900844 3.624062 11.043399 5.436159 5.088958 4.396476 5.222537 5.474797 3.052661 6.900607 3.142072 6.141239 4.509846 6.318653 4.764524 7.095009 7.169557 7.956870 7.444563 9.289048 8.851248 9.652394 1.100696 2.371252 6.407730 5.020951 6.724220 7.973216 8.087349 7.833524 6.931586 10.140683 9.426577 1.813107 0.000000 2.411802 6.669182 5.541830 4.591660 11.604911 6.487636 6.455178 5.591205 6.503204 6.264490 4.180575 7.598407 3.823448 7.635080 5.062214 7.675667 5.726406 8.652010 8.667860 8.757254 7.950123 10.027654 9.326075 10.248175 1.100661 3.684149 7.885859 5.273983 7.972221 9.578768 9.600094 8.748880 7.306310 10.935346 9.784255 1.800472 1.798324 0.000000 0.2727462 0.1155798 0.0888764 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= 272 272 272 272 272 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 16290 NPrTT= 83999 LenC2= 13364 LenP2D= 41599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1582.12911496879 -1582.21023305128 -0.081118082491 -1582.45903982511 -0.248806773821 -1582.47523830219 -0.016198477086 -1582.50372187788 -0.028483575690 -1582.50660775146 -0.002885873581 -1582.50679653784 -0.000188786380 -1582.50682144042 -0.000024902579 -1582.50682869501 -0.000007254588 -1582.50695855730 -0.000129862288 -1582.50696754824 -0.000008990937 -1582.50696607449 0.000001473747 -1582.50696781101 -0.000001736519 -1582.50696782687 -0.000000015866 -1582.50696782789 -0.000000001016 -1582.50696782793 -0.000000000036 -1582.50696782797 -0.000000000041 -1582.50696782800 -0.000000000034 -1582.50696783 18 1.577432749381e+03 -8.214580977914e+03 2.808522465813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31614826e+00 -5.04132321e-01 -1.13671243e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 9 9 9 9 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 -0.026230787 -0.029560271 -0.000406976 0.038466082 0.046064377 0.039780760 -0.071755478 -0.001683220 0.007752420 0.034361482 -0.068802260 -0.014649830 -0.053921068 0.026058286 0.001744855 0.000889377 0.006532530 0.000357822 -0.008489696 -0.006633378 -0.000621668 -0.003253112 0.000423770 0.001663446 0.002543488 0.001507542 0.003622551 -0.000769986 0.001121522 -0.001022324 0.007206077 0.008532618 -0.000252061 0.010355228 -0.005486734 -0.000397579 0.001977467 0.000544925 -0.000994560 -0.005069809 0.000124714 -0.004596364 -0.008629045 0.009402545 -0.001718024 0.008026073 0.001363327 0.009148101 0.000675439 0.020045570 -0.029694947 0.000954014 0.005777406 -0.010019741 0.008302337 0.006088725 -0.001160160 0.007696673 0.005061448 0.003635611 -0.000137379 -0.007004164 -0.001209502 0.002385534 0.003050339 0.002430842 -0.002265747 -0.002663136 -0.002671588 0.033393688 -0.017035485 -0.001500457 0.026110589 -0.004464100 0.003057233 0.003489758 -0.001113291 0.000342695 -0.001440404 -0.001232913 -0.000003190 -0.001699609 -0.002010820 0.001191983 -0.000695902 -0.000249942 0.003046805 0.000432467 0.001538802 -0.002632322 0.002688103 0.001964153 -0.000036878 0.000966949 -0.001337190 -0.000848392 0.000817069 -0.002071416 -0.001797821 -0.003188173 0.002410734 0.000983252 -0.004153488 0.001004147 -0.000965834 0.000288717 0.002259064 0.002892305 0.001974287 0.001027176 -0.003962581 -0.002301216 -0.000555400 -0.000487880 0.071755478 0.015241422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1582.54075941296 -1582.54079289659 -0.000033483629 -1582.54079266631 0.000000230279 -1582.54079307344 -0.000000407124 -1582.54079308470 -0.000000011263 -1582.54079309551 -0.000000010810 -1582.54079309580 -0.000000000286 -1582.54079309580 -0.000000000004 -1582.54079309585 -0.000000000050 -1582.54079310 9 1.575857962492e+03 -8.135897473451e+03 2.770105826283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.107838 -24.310904 -24.308951 -24.305948 -24.275812 -14.004796 -10.159784 -9.995345 -9.965236 -9.964806 -9.961704 -9.957902 -9.951119 -9.937458 -9.935138 -9.932961 -9.932383 -9.929109 -9.927358 -9.927064 -9.925898 -9.925650 -9.924144 -9.921999 -9.917759 -7.708973 -5.732378 -5.726922 -5.718236 -1.193068 -1.118810 -1.111603 -1.103902 -0.882790 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1.456517 1.464302 1.491505 1.827463 1.891318 1.926102 2.179045 5.109090 5.126161 5.218000 7.456756 22.219608 22.340742 22.408958 22.441778 22.499677 22.527779 22.533486 22.551165 22.556400 22.581049 22.611756 22.652092 22.679273 22.683956 22.688817 22.707386 22.758037 22.760584 22.773741 31.559276 52.910921 52.949762 52.987010 53.056020 191.715930 121.096060 37.166439 37.166468 37.167078 37.167938 22.044957 15.964743 15.957555 15.953792 15.954958 15.954408 15.953070 15.953496 15.954209 15.956288 15.955211 15.955646 15.953708 15.953825 15.952827 15.954543 15.952057 15.954342 15.954266 15.954277 18.392652 17.452337 17.461019 17.473070 3.298057 3.875025 3.883426 3.672398 1.789210 1.548051 1.556511 1.797424 1.633782 1.801865 1.783809 1.695829 1.637784 1.793063 2.274655 1.701206 1.703785 1.706877 1.932919 1.584381 1.714040 1.713167 2.676823 2.432348 1.758846 1.730772 1.543932 1.580016 1.339248 1.618391 1.554913 1.562363 1.522249 1.440722 1.551689 1.278092 1.938862 2.013324 2.099411 2.443494 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2.070996 1.997143 2.042439 2.304700 2.309732 2.851678 2.784832 2.463029 2.710303 2.685358 3.013327 2.501971 2.633117 2.117167 2.532208 2.323455 2.098573 2.734194 2.331821 2.272350 2.641029 2.276818 2.853278 2.494562 2.881605 2.615004 2.667420 2.989790 3.094694 2.876763 2.853639 3.354164 2.922701 2.776003 3.019632 3.005637 2.874304 2.801875 3.041150 3.049780 2.853457 3.022260 2.918601 3.011063 2.827205 3.108002 3.049916 2.999926 2.878477 3.130108 3.066387 3.116821 3.109786 3.046620 3.005084 2.828890 3.086299 2.813731 3.083933 2.951916 3.071183 2.953184 2.764461 3.093611 2.830351 2.815731 2.873415 3.125262 2.946233 3.092675 3.882835 6.281748 6.414404 6.416061 6.456349 13.839965 13.880583 13.879586 29.787749 57.409022 57.404199 57.395416 57.406916 57.409051 57.402962 57.400430 57.404317 57.407224 57.403209 57.406647 57.397678 57.399779 57.403561 57.396027 57.393404 57.384578 57.386076 57.382411 80.069697 135.439848 135.434437 135.435043 135.432562 495.288914 1.575857962492D+03 PT5810.300S 2017-10-17T13:27:22.000+02:00 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 F F F F 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 0.270165 -0.135707 -0.131447 -0.143780 -0.169873 -0.019514 0.302743 -0.052899 0.047278 0.028096 -0.235851 0.360366 -0.149065 -0.369937 -0.340399 -0.358270 0.223346 -0.226669 -0.222750 -0.348904 -0.358064 -0.397178 -0.407198 0.334833 -0.898564 0.263251 0.263986 0.266787 0.264828 0.241528 0.242345 0.268852 0.250872 0.258345 0.257173 0.283215 0.265544 0.272512 0.00000 -14.00480 -10.15978 -9.99535 -9.96524 -9.96481 -9.96170 -9.95790 -9.95112 -9.93746 -9.93514 -9.93296 -9.93238 -9.92911 -9.92736 -9.92706 -9.92590 -9.92565 -9.92414 -9.92200 -9.91776 -7.70897 -5.73238 -5.72692 -5.71824 -1.19307 -1.11881 -1.11160 -1.10390 -0.88279 -0.81462 -0.79684 -0.77485 -0.74244 -0.73319 -0.71001 -0.70349 -0.69532 -0.67466 -0.64630 -0.62198 -0.60307 -0.58536 -0.57322 -0.57049 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22733 0.97813 1.00730 1.08240 0.86025 1.79289 1.79145 1.81082 0.21155 0.21203 0.20924 0.63185 0.61000 0.85443 0.43429 0.40244 0.93246 1.13102 0.86123 1.03076 0.91006 1.24982 1.39046 1.27132 0.41146 0.48201 0.42051 1.13103 0.86122 1.03104 0.91549 1.20235 1.39843 1.30757 0.37991 0.48530 0.43812 1.13103 0.86125 1.02848 0.91932 1.36976 1.15290 1.38296 0.48946 0.36128 0.48745 1.13099 0.86133 1.02586 0.91674 1.16612 1.35552 1.39451 0.37877 0.46626 0.50750 1.15970 0.83030 0.87909 0.77222 0.92319 1.15611 0.85841 -0.08951 0.31206 0.29284 1.17437 0.81373 0.75484 0.46977 0.87502 0.87269 0.84323 -0.11123 0.00727 0.02094 1.17437 0.81382 0.76139 0.44117 0.87731 0.92005 0.77736 -0.05987 0.01854 0.23787 1.17427 0.81391 0.74780 0.45849 0.91545 0.86350 0.85000 -0.03964 0.05315 0.05621 1.17440 0.81384 0.76799 0.40045 0.89381 0.90725 0.76668 -0.04528 0.06282 0.21721 1.17429 0.81387 0.74629 0.55906 0.94824 0.90495 0.78844 0.14779 -0.06722 0.23436 1.17435 0.81384 0.75304 0.46582 0.89970 0.91354 0.79328 -0.15007 -0.20584 0.18787 1.17445 0.81389 0.74417 0.67168 0.94595 0.85377 0.76643 -0.03091 -0.04413 0.26133 1.17440 0.81395 0.75614 0.56270 0.92080 0.84732 0.83999 0.16434 0.08213 0.19849 1.17430 0.81396 0.74660 0.54708 0.92708 0.91978 0.78875 0.08260 0.06433 0.22805 1.17438 0.81401 0.75347 0.56465 0.90241 0.85170 0.85752 0.17100 0.09294 0.16024 1.17490 0.81361 0.80852 0.42160 0.68681 0.77669 0.80996 0.08828 0.09338 0.10070 1.17443 0.81410 0.75786 0.53537 0.88623 0.87138 0.84328 0.00965 0.16609 0.17132 1.17441 0.81414 0.75561 0.53874 0.90363 0.86947 0.83431 0.09881 0.14462 0.09303 1.17439 0.81398 0.75463 0.56198 0.94451 0.91376 0.74765 0.12463 0.09267 0.21968 1.17438 0.81401 0.75127 0.55797 0.90766 0.93631 0.76864 0.02612 0.17241 0.22968 1.17434 0.81411 0.74888 0.55498 0.90260 0.94218 0.78803 0.03016 0.17318 0.24659 1.17434 0.81411 0.74838 0.55129 0.94183 0.89877 0.79288 0.15741 0.06550 0.24705 1.17455 0.81396 0.78302 0.32742 0.73618 0.90501 0.83702 -0.01170 -0.06781 0.17684 1.17426 0.81435 0.72471 0.82308 0.78719 0.95180 0.95926 0.12754 0.25008 0.24719 0.51364 0.21051 0.51093 0.21489 0.51417 0.24548 0.51203 0.22210 0.51462 0.24591 0.51450 0.24376 0.50947 0.20596 0.51731 0.25404 0.50961 0.23432 0.50971 0.23455 0.50479 0.20869 0.50711 0.22542 0.50510 0.23029 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 F F F F 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 0.210070 -0.158652 -0.150465 -0.183891 -0.203587 -0.094411 0.279356 0.037993 0.106868 0.040824 -0.250054 0.354473 -0.156628 -0.360258 -0.292537 -0.342333 0.225550 -0.229696 -0.226764 -0.347889 -0.338444 -0.375071 -0.391566 0.325509 -0.859475 0.275847 0.274184 0.240344 0.265873 0.239472 0.241741 0.284560 0.228651 0.256065 0.255739 0.286517 0.267475 0.264612 0.00000 1.09281390e+00 -1.56148564e-01 -9.16134630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7777 -0.3969 -2.3286 3.6463 -153.3113 -133.0910 -156.7085 12.0425 -6.2877 -1.0437 -5.6077 14.6126 -9.0049 12.0425 -6.2877 -1.0437 93.5982 134.2189 -14.3849 50.9185 13.6767 -22.9939 -17.3155 62.3563 -9.7383 -17.2005 -9883.0098 -4035.6116 -947.1966 984.7487 -629.3551 115.1258 126.5938 -617.8106 192.1573 -2117.4151 -1791.8843 -888.5671 134.0299 -238.9487 112.7846 0 -1582.5407931 5.447E-9 3.702E-5 -4.1692038,10.8641178,-6.694914,8.9532688,-4.6747767,-0.7759546 C01 [X(C19H13F4N1S1)] 1.0928139 -0.1561486 -0.9161346 @ -0.000024237 0.000017951 0.000002197 0.000027435 -0.000013220 0.000029204 -0.000011774 -0.000012472 -0.000031089 0.000031031 -0.000048389 0.000012674 -0.000035044 0.000012290 -0.000004430 0.000090473 0.000012176 0.000010215 0.000065286 0.000008987 0.000013258 -0.000096062 0.000032597 0.000034704 0.000021226 -0.000078087 0.000056048 -0.000099731 -0.000057036 -0.000032171 0.000031122 -0.000106135 0.000029660 0.000003396 -0.000024803 -0.000004770 -0.000052802 0.000090216 -0.000015355 -0.000031443 -0.000033182 -0.000000314 0.000074720 -0.000017911 0.000009452 -0.000011219 0.000044140 0.000003238 -0.000070433 0.000137633 -0.000103160 0.000034005 0.000020161 0.000012666 -0.000029986 -0.000009328 -0.000020182 -0.000006662 -0.000004701 -0.000014206 0.000025833 0.000013219 0.000018935 -0.000030444 0.000031836 0.000001642 -0.000042605 0.000002566 -0.000009507 0.000096516 -0.000050129 0.000010038 0.000067590 -0.000006779 0.000006406 -0.000018105 0.000032170 -0.000016214 0.000015229 0.000015242 0.000000525 0.000001096 0.000004008 -0.000004856 -0.000006424 0.000006494 -0.000011158 0.000003486 -0.000000053 -0.000000143 -0.000004936 0.000002445 -0.000004358 0.000005005 -0.000002971 0.000001570 -0.000005179 -0.000000747 0.000004092 0.000001009 -0.000016250 -0.000006124 0.000014956 -0.000000547 0.000004334 -0.000012683 -0.000021989 0.000000963 -0.000019644 0.000009062 0.000007243 0.000000000 0.000011535 0.000008972 350.26861279999974 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000189435 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H13F4NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26861279999974 0 1 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28458.inp" -scrdir="/scratch/" chk=000189435-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 000189435 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 19 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 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 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| 0.000143 0.000049 0.083679 0.027604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.438345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.3928383984 284 664 284 93 93 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 0 350.26861279999974 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720226 0.000000 4.982066 2.255538 0.000000 4.837782 2.256676 2.273528 0.000000 9.223497 11.545664 9.659639 11.173530 0.000000 4.651836 5.563102 3.869391 4.870126 6.419880 0.000000 5.416545 3.755681 2.988982 3.302597 8.652685 2.420061 0.000000 4.153425 4.498143 2.978289 3.559881 7.776134 1.366311 1.501313 0.000000 5.936468 2.432356 2.452845 2.463225 9.887019 3.680837 1.429516 2.611427 0.000000 4.100788 6.553178 4.597783 5.634781 5.710802 1.373627 3.697007 2.358970 4.887389 0.000000 2.861631 4.637294 3.025822 3.088088 8.501149 2.442458 2.554939 1.417270 3.227070 2.794368 0.000000 5.312406 7.776167 5.816384 7.062361 4.218951 2.435134 4.847534 3.698821 6.088145 1.492179 4.285321 0.000000 1.822001 5.814814 3.934241 4.222624 7.972809 2.831918 3.830185 2.432721 4.595155 2.445732 1.412896 3.831045 0.000000 6.474461 4.835695 4.339286 4.580752 8.442231 2.852270 1.420218 2.482147 2.438889 4.174151 3.675687 5.035968 4.818646 0.000000 2.770737 6.676933 4.632966 5.388087 6.592673 2.436044 4.273766 2.774724 5.281845 1.417573 2.435985 2.546899 1.415372 5.019938 0.000000 7.285453 2.713966 3.621930 3.364636 10.796277 4.827589 2.470503 3.887784 1.418501 6.122435 4.580101 7.217139 5.969759 2.806564 6.630172 0.000000 5.487488 1.415010 1.412900 1.440773 10.464888 4.289767 2.583216 3.138218 1.507520 5.248585 3.234114 6.543864 4.458677 3.851028 5.335647 2.488374 0.000000 7.725900 4.986231 5.091533 5.123349 9.487742 4.229355 2.471772 3.802593 2.828585 5.566855 4.905154 6.351634 6.140132 1.408299 6.419598 2.436018 4.332305 0.000000 8.080831 4.103246 4.806456 4.624286 10.627522 5.056292 2.860977 4.357739 2.457391 6.413641 5.274993 7.339266 6.630538 2.441575 7.119447 1.407985 3.801023 1.412769 0.000000 6.565943 7.909305 6.122347 7.568577 3.700960 2.815790 4.976076 4.175197 6.186739 2.515373 5.104043 1.422354 4.951500 4.911736 3.807946 7.135033 6.806280 6.060892 7.092638 0.000000 5.552879 9.022061 6.971899 8.136651 3.700727 3.739576 6.149289 4.893020 7.392690 2.549983 5.210104 1.421773 4.425821 6.345936 3.020926 8.564550 7.759457 7.675190 8.696505 2.445582 0.000000 7.763014 9.213879 7.442962 8.965807 2.422560 4.218719 6.322145 5.580281 7.521773 3.819310 6.493075 2.466005 6.243256 6.123684 4.998587 8.393269 8.163268 7.165108 8.248233 1.408739 2.832299 0.000000 6.920767 10.194367 8.163419 9.455522 2.420110 4.889852 7.289921 6.141145 8.550357 3.843011 6.578388 2.465844 5.832486 7.333923 4.424159 9.648657 8.981308 8.585171 9.673786 2.831289 1.410028 2.466775 0.000000 7.882395 10.247373 8.335553 9.789928 1.409286 5.046217 7.330755 6.393381 8.573908 4.301546 7.092437 2.809668 6.578691 7.208387 5.211172 9.541957 9.125373 8.333338 9.446155 2.415477 2.416530 1.405948 1.405474 0.000000 1.879165 5.852896 4.635670 3.743374 10.813136 5.440620 5.361773 4.500460 5.471568 5.322759 3.092917 6.714275 2.887772 6.540625 4.222217 6.680455 4.794500 7.577853 7.637143 7.813791 7.194993 9.121381 8.593739 9.432590 0.000000 3.055381 4.163210 2.966174 2.260225 9.586541 3.415800 2.780162 2.177163 3.028546 3.883038 1.089990 5.372914 2.189398 3.975575 3.436903 4.291206 2.824720 5.004227 5.132822 6.153001 6.283707 7.550745 7.659480 8.178342 2.594319 0.000000 6.455788 5.812395 5.015210 5.379236 7.591172 2.524231 2.154746 2.616576 3.420370 3.703418 3.842787 4.362041 4.743952 1.093597 4.688849 3.899934 4.728911 2.180582 3.438378 4.215289 5.606710 5.358627 6.518964 6.384191 6.797607 4.356528 0.000000 2.871682 7.628715 5.516868 6.299995 6.383152 3.422700 5.365966 3.867219 6.354118 2.188671 3.429063 2.789751 2.177166 6.080477 1.093486 7.713922 6.317515 7.485373 8.210376 4.170784 2.729363 5.153724 4.066591 5.077624 4.609886 4.349401 5.679266 0.000000 7.857273 2.307619 3.879166 3.443480 11.753212 5.778799 3.455667 4.778660 2.173769 7.033104 5.306910 8.161175 6.688637 3.899533 7.447943 1.093343 2.655549 3.428047 2.170922 8.086621 9.504833 9.342147 10.604573 10.500901 7.051291 4.873743 4.992705 8.513080 0.000000 8.566539 6.042705 6.155565 6.195212 9.542028 4.875643 3.457413 4.653871 3.923692 6.157653 5.796140 6.763873 6.953057 2.172208 7.109867 3.431692 5.427069 1.095178 2.180594 6.345541 8.041527 7.307696 8.832272 8.481423 8.505720 5.955476 2.513019 8.139640 4.337721 0.000000 9.128891 4.707528 5.729129 5.445671 11.488639 6.120830 3.955517 5.451931 3.446321 7.483608 6.346606 8.359061 7.712342 3.437978 8.211423 2.171602 4.659538 2.184410 1.094578 8.030727 9.720858 9.122130 10.652725 10.356474 8.595831 6.144322 4.351325 9.301842 2.498489 2.523109 0.000000 6.723488 7.115028 5.504411 6.988617 4.598523 2.431646 4.231158 3.700590 5.375802 2.687088 4.840056 2.163070 4.987208 4.099845 4.077964 6.220916 6.091415 5.157823 6.140913 1.093337 3.427145 2.181490 3.924368 3.417604 7.745196 5.813891 3.518416 4.670633 7.161130 5.464827 7.049672 0.000000 4.896158 9.209381 7.118565 8.087676 4.572893 4.116879 6.441897 5.064666 7.649314 2.790369 5.084935 2.191652 4.071747 6.766912 2.725561 8.893448 7.899907 8.142386 9.116721 3.445769 1.094543 3.926470 2.156286 3.402502 6.649066 6.104419 6.072075 2.115298 9.808834 8.569089 10.169453 4.339767 0.000000 8.725354 9.539658 7.915857 9.517431 2.647701 4.874524 6.739600 6.202886 7.874493 4.705198 7.247252 3.465325 7.139173 6.406390 5.961871 8.606361 8.591996 7.285931 8.356782 2.191008 3.925857 1.093798 3.448769 2.171233 9.996961 8.270471 5.676706 6.190767 9.533430 7.329003 9.145320 2.544013 5.019873 0.000000 7.375909 11.157806 9.081444 10.317752 2.643800 5.873531 8.280167 7.072699 9.542737 4.738839 7.380997 3.464956 6.500158 8.344392 5.102400 10.670932 9.924743 9.609748 10.710094 3.924670 2.191816 3.448646 1.093658 2.170629 9.138895 8.444053 7.509896 4.551643 11.625285 9.843540 11.695853 5.017841 2.503594 4.336585 0.000000 2.489233 4.925016 3.759948 2.947854 10.895701 5.298894 4.989844 4.269016 4.879673 5.341866 2.966778 6.763814 3.051028 6.290103 4.389055 6.084757 3.976897 7.261974 7.172623 7.737393 7.395438 9.075524 8.784628 9.507385 1.100481 2.367068 6.684417 4.894363 6.352879 8.259471 8.114863 7.555455 6.974644 9.883267 9.411388 0.000000 2.492527 5.858594 4.900843 3.624062 11.043399 5.436159 5.088958 4.396475 5.222536 5.474797 3.052660 6.900607 3.142072 6.141239 4.509846 6.318653 4.764523 7.095009 7.169557 7.956870 7.444563 9.289048 8.851248 9.652394 1.100697 2.371251 6.407730 5.020951 6.724220 7.973216 8.087349 7.833523 6.931586 10.140683 9.426577 1.813106 0.000000 2.411802 6.669182 5.541831 4.591660 11.604911 6.487636 6.455178 5.591204 6.503204 6.264490 4.180575 7.598408 3.823448 7.635080 5.062214 7.675667 5.726406 8.652010 8.667860 8.757254 7.950123 10.027655 9.326075 10.248175 1.100661 3.684149 7.885859 5.273984 7.972221 9.578767 9.600095 8.748881 7.306311 10.935347 9.784256 1.800472 1.798324 0.000000 C19H13F4NS 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 0 350.26861279999974 AuxInfo=1/0/N:25,18,19,14,16,20,21,22,23,15,11,12,24,13,7,9,10,8,17,5,2,3,4,6,1/E:(6,7)(8,9)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2/rA:38SFFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s8;s10;s1s11;s7;s10s13;s9;s2s3s4s9;s14;s16s18;s12;s12;s20;s21;s5s22s23;s1;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2727462 0.1155798 0.0888764 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= 16290 NPrTT= 83999 LenC2= 13364 LenP2D= 41599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1582.16599461280 -1582.20526341762 -0.039268804823 -1582.49098364950 -0.285720231877 -1582.51174003561 -0.020756386113 -1582.53694537380 -0.025205338191 -1582.54041301332 -0.003467639513 -1582.54069933948 -0.000286326161 -1582.54072910756 -0.000029768083 -1582.54073873076 -0.000009623202 -1582.54068519763 0.000053533129 -1582.54069420094 -0.000009003310 -1582.54069254339 0.000001657553 -1582.54069449837 -0.000001954980 -1582.54069451493 -0.000000016556 -1582.54069451558 -0.000000000652 -1582.54069451571 -0.000000000129 -1582.54069451577 -0.000000000065 -1582.54069452 17 1.575858346007e+03 -8.135897876180e+03 2.770105997259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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= 402652516 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= 720000000 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= 1.78D-14 1.00D-09 XBig12= 7.49D+02 1.70D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.69D+02 2.18D+00. 114 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.06D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.51D-04 2.53D-03. 100 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.66D-07 5.02D-05. 21 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.25D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.27D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.228 -4.347 287.738 7.030 5.464 121.417 612.393 -9.506 572.544 1.549 9.476 209.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5784.400S 2017-10-17T13:52:57.000+02:00 -88.10784 -24.31090 -24.30896 -24.30595 -24.27581 -14.00479 -10.15979 -9.99534 -9.96523 -9.96480 -9.96170 -9.95791 -9.95112 -9.93745 -9.93513 -9.93296 -9.93238 -9.92910 -9.92735 -9.92705 -9.92589 -9.92565 -9.92414 -9.92199 -9.91775 -7.70897 -5.73238 -5.72692 -5.71824 -1.19307 -1.11881 -1.11161 -1.10390 -0.88279 -0.81460 -0.79683 -0.77484 -0.74244 -0.73319 -0.71001 -0.70349 -0.69532 -0.67466 -0.64630 -0.62198 -0.60306 -0.58536 -0.57322 -0.57049 -0.55138 -0.53141 -0.52049 -0.51854 -0.51068 -0.48880 -0.47075 -0.46553 -0.45824 -0.44497 -0.43286 -0.42559 -0.42121 -0.40889 -0.40600 -0.40035 -0.39735 -0.39496 -0.39392 -0.39304 -0.39076 -0.37712 -0.37015 -0.36925 -0.36484 -0.36318 -0.35854 -0.34904 -0.34817 -0.34157 -0.33943 -0.33204 -0.32733 -0.32507 -0.30598 -0.30191 -0.29224 -0.27481 -0.25818 -0.24453 -0.24160 -0.21884 -0.21393 -0.20745 -0.09542 -0.08294 -0.07216 -0.05491 -0.04280 -0.01563 -0.01076 0.01540 0.02120 0.03154 0.04135 0.04631 0.06390 0.08482 0.09320 0.09878 0.10100 0.11048 0.11634 0.12011 0.12853 0.13734 0.14162 0.14340 0.14645 0.15227 0.15756 0.16486 0.16746 0.18029 0.18900 0.19268 0.20025 0.20701 0.21291 0.21969 0.22668 0.23128 0.23937 0.24318 0.24877 0.25305 0.25820 0.26109 0.27007 0.27465 0.27967 0.28748 0.29141 0.29470 0.29773 0.31006 0.31495 0.31792 0.32387 0.32986 0.33460 0.33564 0.33906 0.34589 0.34894 0.34910 0.35666 0.36424 0.37444 0.37638 0.38476 0.38613 0.39171 0.39522 0.40241 0.40472 0.40627 0.41102 0.41256 0.41905 0.42626 0.43062 0.43762 0.44251 0.44592 0.45805 0.47171 0.48180 0.49128 0.49901 0.50957 0.51588 0.51798 0.54231 0.54643 0.55508 0.57518 0.58727 0.58821 0.59843 0.59991 0.61589 0.61676 0.62084 0.63657 0.64698 0.66031 0.66229 0.67655 0.68722 0.72224 0.73183 0.74486 0.75989 0.78130 0.80892 0.81059 0.83016 0.85111 0.86896 0.88026 0.88623 0.89146 0.90601 0.91940 0.92411 0.92872 0.93340 0.94026 0.95116 0.95645 0.96493 0.98173 0.98803 0.99943 1.00447 1.01413 1.03947 1.04208 1.06133 1.07632 1.08179 1.09567 1.10133 1.11312 1.11794 1.12671 1.16356 1.18046 1.19440 1.21426 1.21626 1.23193 1.24165 1.26011 1.30097 1.31364 1.37591 1.44200 1.45651 1.46429 1.49154 1.82747 1.89132 1.92611 2.17903 5.10909 5.12617 5.21800 7.45675 22.21961 22.34075 22.40896 22.44178 22.49968 22.52778 22.53349 22.55117 22.55641 22.58106 22.61176 22.65209 22.67928 22.68396 22.68882 22.70739 22.75804 22.76059 22.77375 31.55928 52.91091 52.94976 52.98701 53.05602 191.71593 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 F F F F 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 0.210104 -0.158661 -0.150467 -0.183866 -0.203595 -0.094571 0.279024 0.038001 0.107250 0.041225 -0.250026 0.354379 -0.156691 -0.360077 -0.292615 -0.342236 0.225420 -0.229683 -0.226897 -0.347848 -0.338498 -0.375114 -0.391632 0.325528 -0.859517 0.275756 0.274141 0.240382 0.265809 0.239452 0.241752 0.284589 0.228702 0.256100 0.255777 0.286518 0.267482 0.264603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S F F F F N C C C C C C C C C C C C C C C C C C C 0.210104 -0.158661 -0.150467 -0.183866 -0.203595 -0.094571 0.279024 0.038001 0.107250 0.041225 0.025730 0.354379 -0.156691 -0.085936 -0.052233 -0.076427 0.225420 0.009769 0.014855 -0.063259 -0.109796 -0.119014 -0.135855 0.325528 -0.040914 0.00000 -9.49961894e-01 -7.17935237e-02 -1.07247706e+00 3.39227608e+02 -4.34723879e+00 2.87737543e+02 7.02978662e+00 5.46354946e+00 1.21417144e+02 -6.0524 -4.1662 0.0014 0.0016 0.0017 5.3377 18.5880 30.8906 42.2774 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 18.5158 30.8794 42.2736 51.5080 55.4437 66.7643 71.8022 89.3009 113.4057 154.8354 166.8703 185.4650 192.5968 215.0872 232.4998 236.3653 248.8695 270.6832 323.9059 329.9392 339.4235 361.4940 379.5543 394.4336 412.0730 424.3281 438.7265 471.2561 494.9632 510.9385 552.7422 561.5224 572.4172 573.7255 607.9692 626.7024 635.2729 643.4322 663.0603 706.2297 728.2061 745.2473 753.4873 764.2806 777.2005 799.2656 816.4486 834.0717 845.7761 871.8240 884.7828 891.8204 946.7925 948.1547 954.1686 969.1317 969.9585 982.5726 993.3227 995.6604 1000.7663 1003.4077 1012.7868 1032.7642 1062.9809 1101.9977 1116.6194 1121.3552 1141.2805 1156.6047 1182.8065 1202.5471 1244.9060 1254.0105 1278.8758 1293.0928 1308.0717 1323.3925 1341.8430 1353.9249 1375.3414 1394.5526 1398.8322 1416.9711 1437.1927 1455.5516 1463.6253 1483.1233 1498.3717 1536.0570 1562.5072 1579.3743 1596.4781 1609.2958 1611.9276 3013.7220 3134.4617 3140.6901 3140.9078 3146.4066 3157.4991 3158.6573 3162.5926 3171.5956 3176.1450 3180.4489 3181.4273 3201.4620 9.6773 3.8297 4.4538 6.6737 6.4502 11.3360 7.9763 5.7012 5.1669 7.8179 5.9539 2.7566 3.1654 6.4418 4.6607 1.8105 7.7594 6.2824 6.2908 7.1263 7.2854 9.0304 6.3518 8.1148 2.9752 5.3549 7.4688 5.0564 3.4689 7.4199 7.1512 5.1807 4.8856 4.7156 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