Gaussian 09 GINC-KIMIK2063 CBGUSER 000206325 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.26880319999975 0 1 AuxInfo=1/0/N:16,23,10,22,21,12,13,18,19,15,14,20,7,17,8,11,6,9,2,5,4,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:40S1FONN2C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;;s1s4s8;s6;s5s8;s7;s7;s8;s11;s10;s3;s12s17;s13s17;s2s14;s15s20;s3;s22;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6607.inp" -scrdir="/scratch/" chk=000206325.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 000206325 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 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 1 2 3 3 4 4 4 5 5 6 7 7 8 8 8 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 21 22 22 22 23 23 23 9 20 17 22 6 7 9 6 11 10 12 13 9 11 14 16 24 25 15 18 26 19 27 20 28 21 29 30 31 32 18 19 33 34 21 35 23 36 37 38 39 40 1.644 1.335 1.3687 1.467 1.4321 1.4587 1.4026 1.3164 1.4072 1.5078 1.4104 1.4004 1.4557 1.4194 1.4139 1.5254 1.1162 1.1107 1.4203 1.3863 1.0914 1.3974 1.0909 1.3848 1.0966 1.3816 1.0923 1.097 1.0974 1.0989 1.4149 1.4022 1.0889 1.085 1.4135 1.0914 1.515 1.1031 1.1036 1.096 1.0998 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 17 6 6 7 6 4 4 5 4 4 12 9 9 11 1 1 4 6 6 6 16 16 24 5 5 8 7 7 18 7 7 19 8 8 20 11 11 21 10 10 10 30 30 31 3 3 18 12 12 17 13 13 17 2 2 14 15 15 20 3 3 3 23 23 36 22 22 22 38 38 39 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 7 9 9 11 5 10 10 12 13 13 11 14 14 4 8 8 16 24 25 24 25 25 8 15 15 18 26 26 19 27 27 20 28 28 21 29 29 30 31 32 31 32 32 18 19 19 17 33 33 17 34 34 14 21 21 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 118.4269 120.5869 121.144 118.2691 120.0901 121.8427 119.0149 119.1424 119.2736 119.3817 121.3412 119.0541 121.4846 119.4612 118.7795 124.4176 116.8026 110.9378 108.7616 111.1246 109.6218 110.5438 105.6954 121.0632 118.1799 120.7569 119.3723 120.1952 120.4265 119.6713 120.464 119.8623 117.9429 120.2043 121.8529 119.6743 118.8317 121.494 112.0485 110.8393 111.466 107.2998 107.6981 107.2572 112.7319 125.5442 121.7219 119.0837 121.6984 119.2086 118.7826 119.5364 121.6726 118.7664 117.6456 123.588 118.5766 121.0468 120.3766 102.9407 108.2636 108.3678 112.9566 112.9003 110.918 111.4144 111.2625 111.3915 108.0176 108.1108 106.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 17 17 17 7 7 9 9 6 6 9 9 6 6 7 7 11 11 6 6 4 4 4 5 5 5 4 4 13 13 4 4 12 12 11 11 14 14 9 9 14 14 9 9 11 11 6 6 6 24 24 24 25 25 25 5 5 8 8 7 7 26 26 7 7 27 27 8 8 28 28 11 11 29 29 3 3 19 19 3 3 18 18 2 2 14 14 3 3 3 36 36 36 37 37 37 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 17 17 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 6 6 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 18 19 23 36 37 5 10 5 10 12 13 12 13 1 8 1 8 4 10 8 15 16 24 25 16 24 25 18 26 18 26 19 27 19 27 1 4 1 4 5 15 5 15 20 28 20 28 30 31 32 30 31 32 30 31 32 21 29 21 29 17 33 17 33 17 34 17 34 2 21 2 21 20 35 20 35 12 33 12 33 13 34 13 34 15 35 15 35 38 39 40 38 39 40 38 39 40 -176.5838 3.9165 178.0256 -62.1557 58.224 -179.4175 0.5099 0.5368 -179.5359 -94.014 86.6554 86.0305 -93.3001 -179.8473 -0.0327 0.1079 179.9225 -0.6874 179.3854 0.3515 -179.6637 86.9687 -152.3878 -36.4417 -93.102 27.5415 143.4876 178.8091 -2.0761 -1.8739 177.2409 -178.7571 1.8062 1.9267 -177.5101 179.5218 -0.2812 -0.3869 179.8101 0.1413 -179.8431 -179.9482 0.0675 179.8758 -0.1167 -0.0326 179.975 -64.3407 175.8272 56.4362 175.5263 55.6943 -63.6968 59.4026 -60.4295 -179.8205 179.958 -0.0139 -0.0571 179.9709 0.9176 179.7996 -178.1951 0.6869 -1.0194 -179.9824 178.4207 -0.5423 179.9952 -0.0123 -0.0125 179.98 0.0124 -179.9805 179.9835 -0.0094 -179.5759 1.5139 -0.0545 -178.9647 179.5584 -1.5017 0.1009 179.0408 -179.9847 0.0083 0.0227 -179.9843 -179.7257 -59.12 59.4612 63.7522 -175.6422 -57.0609 -63.1067 57.499 176.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12890 LenP2D= 40376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00432 0.00565 0.00805 0.00961 0.01241 0.01424 0.01551 0.01706 0.01799 0.01807 0.01956 0.01974 0.02010 0.02030 0.02046 0.02065 0.02082 0.02084 0.02090 0.02100 0.02101 0.02107 0.02110 0.02141 0.02156 0.02206 0.02520 0.03080 0.04557 0.05376 0.05466 0.05567 0.05688 0.05718 0.05786 0.05810 0.09065 0.11014 0.12791 0.13475 0.15504 0.15743 0.15994 0.15998 0.15999 0.16000 0.16000 0.16002 0.16008 0.16036 0.16041 0.16101 0.16148 0.19128 0.21950 0.22011 0.22482 0.22704 0.23001 0.23781 0.24511 0.24851 0.24906 0.24923 0.24999 0.25006 0.25030 0.25934 0.26002 0.29169 0.29958 0.30957 0.31618 0.32098 0.32427 0.32915 0.33302 0.33416 0.33728 0.33791 0.33929 0.33992 0.34043 0.34227 0.34308 0.34544 0.34637 0.34687 0.34714 0.34925 0.35390 0.35633 0.37191 0.38017 0.39211 0.40196 0.40669 0.41281 0.41700 0.42306 0.42499 0.43570 0.43852 0.44930 0.45119 0.45714 0.46618 0.47778 0.48509 0.49209 0.52264 0.54898 0.60829 RFO step: Lambda=-1.00892465D-07. 1 2 3 0.00131448 0.00000141 0.00000000 0.00000050 0.00000017 0.00000017 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 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.23667 2.66109 2.64253 2.79477 2.68211 2.76327 2.69146 2.50462 2.64868 2.86566 2.67145 2.66116 2.77881 2.71443 2.68713 2.93464 2.08473 2.08196 2.69164 2.65428 2.06856 2.66690 2.06915 2.63319 2.06756 2.64756 2.06618 2.08619 2.08692 2.08580 2.68221 2.68225 2.06691 2.06595 2.67644 2.06672 2.88329 2.09673 2.09597 2.08830 2.08458 2.08486 2.06038 2.08503 2.14000 2.05808 2.07051 2.14348 2.08651 2.05275 2.09274 2.09023 2.10015 2.08624 2.11191 2.08503 2.12399 2.16324 1.99594 1.95354 1.85500 1.94403 1.89871 1.91754 1.89256 2.13014 2.06050 2.09255 2.09191 2.09243 2.09846 2.09933 2.08776 2.09596 2.06849 2.08541 2.12928 2.10405 2.05797 2.12117 1.94593 1.91898 1.92569 1.88323 1.89644 1.89223 2.01244 2.17470 2.09605 2.09473 2.11777 2.07062 2.08411 2.08155 2.11747 2.07465 2.05479 2.15375 2.06250 2.12925 2.09143 1.86347 1.90857 1.90661 1.94268 1.94394 1.89797 1.92053 1.93154 1.93205 1.89373 1.89370 1.89131 -3.10471 0.03318 3.12469 -1.05475 1.02053 -3.12686 0.04740 0.00162 -3.10730 -1.59982 1.55427 1.55427 -1.57483 -3.12939 0.00751 -0.00071 3.13619 -0.00880 3.10072 0.00643 -3.13702 1.63803 -2.57449 -0.51643 -1.47257 0.59809 2.65615 3.14033 -0.03103 -0.01383 3.09799 -3.13955 0.01973 0.01460 -3.10931 3.12737 -0.00941 -0.01040 3.13600 0.00296 -3.13674 3.14079 0.00109 3.13773 -0.00318 -0.00004 -3.14095 -1.14073 3.05455 0.96829 3.09789 1.00999 -1.07627 1.02859 -1.05931 3.13761 -3.14128 0.00114 -0.00150 3.14092 0.00539 3.13442 -3.10633 0.02270 -0.00685 -3.13749 3.11697 -0.01366 3.14153 -0.00063 -0.00077 3.14025 0.00084 -3.14081 3.14157 -0.00008 3.14032 0.01096 0.00226 -3.12711 -3.13927 -0.00886 -0.00154 3.12886 3.14127 -0.00027 0.00024 -3.14129 3.13852 -1.05185 1.04542 1.05675 -3.13362 -1.03635 -1.06456 1.02825 3.12552 0.00007 0.00000 0.00005 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00007 0.00002 -0.00009 0.00000 -0.00014 0.00005 0.00003 0.00001 0.00006 0.00012 -0.00010 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00010 -0.00007 -0.00008 0.00004 0.00006 -0.00006 -0.00014 -0.00003 0.00000 0.00002 0.00001 0.00015 0.00009 0.00011 -0.00021 -0.00014 -0.00030 -0.00115 -0.00139 -0.00070 -0.00095 0.00117 0.00109 0.00074 0.00066 -0.00053 0.00078 -0.00009 0.00121 0.00014 0.00038 0.00027 0.00036 0.00078 0.00079 0.00084 0.00055 0.00055 0.00061 0.00005 0.00012 0.00013 0.00020 -0.00006 -0.00012 -0.00014 -0.00020 0.00097 -0.00037 0.00084 -0.00050 -0.00014 -0.00022 -0.00001 -0.00010 0.00013 0.00012 0.00001 -0.00001 -0.00025 -0.00020 -0.00021 -0.00025 -0.00019 -0.00020 -0.00041 -0.00036 -0.00037 0.00004 0.00000 0.00012 0.00009 0.00000 0.00001 -0.00007 -0.00006 0.00002 -0.00001 0.00008 0.00005 0.00006 0.00007 0.00008 0.00008 -0.00005 0.00001 -0.00001 0.00005 -0.00011 -0.00012 -0.00013 -0.00014 0.00010 0.00012 0.00012 0.00014 -0.00004 -0.00010 -0.00005 -0.00010 0.00021 0.00012 0.00029 0.00021 0.00012 0.00029 0.00021 0.00012 0.00029 0.00025 -0.00004 0.00008 0.00015 0.00002 -0.00005 -0.00002 -0.00004 -0.00003 0.00011 0.00000 0.00002 0.00004 0.00002 -0.00010 0.00000 0.00005 -0.00005 -0.00003 -0.00002 0.00002 -0.00007 0.00000 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00011 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00008 0.00017 -0.00008 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00020 -0.00015 -0.00016 -0.00008 0.00002 0.00016 0.00001 0.00009 -0.00010 0.00004 -0.00004 -0.00001 0.00004 0.00002 -0.00006 0.00005 -0.00006 0.00001 0.00006 0.00000 -0.00005 -0.00001 -0.00013 0.00000 0.00003 0.00003 0.00008 0.00002 0.00006 -0.00008 0.00004 -0.00003 -0.00001 0.00004 -0.00007 0.00003 0.00003 0.00007 -0.00010 0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00004 0.00004 0.00005 -0.00008 -0.00018 -0.00002 0.00001 0.00003 0.00002 0.00014 0.00005 0.00007 -0.00008 -0.00002 -0.00016 -0.00128 -0.00150 -0.00097 -0.00119 0.00099 0.00100 0.00070 0.00070 -0.00088 0.00113 -0.00058 0.00144 0.00014 0.00035 0.00042 0.00044 0.00149 0.00141 0.00143 0.00128 0.00120 0.00122 0.00010 0.00010 0.00010 0.00010 -0.00008 -0.00016 -0.00008 -0.00015 0.00148 -0.00058 0.00133 -0.00074 -0.00017 -0.00020 -0.00001 -0.00004 0.00012 0.00015 -0.00004 -0.00001 -0.00025 -0.00020 -0.00022 -0.00013 -0.00008 -0.00010 -0.00030 -0.00025 -0.00027 0.00005 0.00004 0.00008 0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00005 0.00012 0.00009 0.00009 0.00006 -0.00003 0.00003 -0.00002 0.00004 -0.00004 -0.00007 -0.00006 -0.00009 0.00006 0.00008 0.00008 0.00010 -0.00008 -0.00014 -0.00006 -0.00011 0.00018 0.00009 0.00027 0.00017 0.00008 0.00025 0.00021 0.00012 0.00029 3.23692 2.66104 2.64261 2.79491 2.68213 2.76321 2.69144 2.50459 2.64865 2.86577 2.67145 2.66118 2.77885 2.71445 2.68704 2.93464 2.08478 2.08190 2.69161 2.65426 2.06858 2.66682 2.06915 2.63323 2.06758 2.64755 2.06619 2.08619 2.08691 2.08578 2.68216 2.68231 2.06692 2.06596 2.67643 2.06673 2.88330 2.09674 2.09598 2.08834 2.08454 2.08482 2.06027 2.08506 2.13998 2.05807 2.07051 2.14350 2.08647 2.05278 2.09265 2.09039 2.10007 2.08622 2.11187 2.08509 2.12400 2.16324 1.99595 1.95374 1.85485 1.94387 1.89863 1.91756 1.89273 2.13014 2.06059 2.09245 2.09196 2.09239 2.09845 2.09937 2.08778 2.09590 2.06854 2.08536 2.12929 2.10411 2.05796 2.12112 1.94592 1.91884 1.92569 1.88326 1.89647 1.89231 2.01246 2.17476 2.09596 2.09477 2.11774 2.07061 2.08415 2.08148 2.11751 2.07467 2.05486 2.15365 2.06253 2.12924 2.09142 1.86353 1.90853 1.90657 1.94272 1.94399 1.89789 1.92035 1.93152 1.93206 1.89376 1.89372 1.89145 -3.10466 0.03325 3.12461 -1.05477 1.02037 -3.12814 0.04590 0.00065 -3.10849 -1.59883 1.55527 1.55497 -1.57413 -3.13027 0.00864 -0.00128 3.13763 -0.00866 3.10107 0.00685 -3.13657 1.63952 -2.57308 -0.51500 -1.47129 0.59929 2.65737 3.14043 -0.03093 -0.01373 3.09809 -3.13963 0.01957 0.01452 -3.10947 3.12885 -0.00999 -0.00908 3.13527 0.00279 -3.13694 3.14078 0.00105 3.13785 -0.00303 -0.00008 -3.14096 -1.14098 3.05436 0.96807 3.09776 1.00991 -1.07638 1.02829 -1.05956 3.13734 -3.14123 0.00118 -0.00143 3.14099 0.00536 3.13442 -3.10635 0.02270 -0.00687 -3.13751 3.11703 -0.01361 -3.14154 -0.00055 -0.00068 3.14032 0.00082 -3.14078 3.14155 -0.00004 3.14028 0.01088 0.00219 -3.12720 -3.13920 -0.00879 -0.00146 3.12896 3.14118 -0.00041 0.00018 -3.14141 3.13870 -1.05176 1.04569 1.05693 -3.13354 -1.03609 -1.06435 1.02837 3.12581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.007572 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391312e-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 R41 R42 1 2 3 3 4 4 4 5 5 6 7 7 8 8 8 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 21 22 22 22 23 23 23 9 20 17 22 6 7 9 6 11 10 12 13 9 11 14 16 24 25 15 18 26 19 27 20 28 21 29 30 31 32 18 19 33 34 21 35 23 36 37 38 39 40 1.7128 1.4082 1.3984 1.4789 1.4193 1.4623 1.4243 1.3254 1.4016 1.5164 1.4137 1.4082 1.4705 1.4364 1.422 1.5529 1.1032 1.1017 1.4244 1.4046 1.0946 1.4113 1.0949 1.3934 1.0941 1.401 1.0934 1.104 1.1044 1.1038 1.4194 1.4194 1.0938 1.0933 1.4163 1.0937 1.5258 1.1095 1.1091 1.1051 1.1031 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 17 6 6 7 6 4 4 5 4 4 12 9 9 11 1 1 4 6 6 6 16 16 24 5 5 8 7 7 18 7 7 19 8 8 20 11 11 21 10 10 10 30 30 31 3 3 18 12 12 17 13 13 17 2 2 14 15 15 20 3 3 3 23 23 36 22 22 22 38 38 39 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 7 9 9 11 5 10 10 12 13 13 11 14 14 4 8 8 16 24 25 24 25 25 8 15 15 18 26 26 19 27 27 20 28 28 21 29 29 30 31 32 31 32 32 18 19 19 17 33 33 17 34 34 14 21 21 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 118.0513 119.4636 122.6129 117.9195 118.6314 122.8126 119.5484 117.6138 119.9049 119.7612 120.33 119.5327 121.0033 119.4637 121.6955 123.9448 114.3591 111.9298 106.2838 111.3849 108.7882 109.867 108.4359 122.0478 118.0577 119.8944 119.8578 119.8874 120.2327 120.2829 119.6197 120.0897 118.5157 119.4854 121.9988 120.553 117.9128 121.5342 111.4936 109.9493 110.3339 107.9012 108.6582 108.4167 115.3041 124.6011 120.0945 120.0191 121.3393 118.6379 119.4106 119.264 121.3223 118.8686 117.7308 123.4005 118.1726 121.9972 119.8302 106.769 109.3528 109.2408 111.3075 111.3794 108.7457 110.0385 110.6688 110.6981 108.5026 108.5008 108.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 17 17 17 7 7 9 9 6 6 9 9 6 6 7 7 11 11 6 6 4 4 4 5 5 5 4 4 13 13 4 4 12 12 11 11 14 14 9 9 14 14 9 9 11 11 6 6 6 24 24 24 25 25 25 5 5 8 8 7 7 26 26 7 7 27 27 8 8 28 28 11 11 29 29 3 3 19 19 3 3 18 18 2 2 14 14 3 3 3 36 36 36 37 37 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 17 17 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 6 6 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 18 19 23 36 37 5 10 5 10 12 13 12 13 1 8 1 8 4 10 8 15 16 24 25 16 24 25 18 26 18 26 19 27 19 27 1 4 1 4 5 15 5 15 20 28 20 28 30 31 32 30 31 32 30 31 32 21 29 21 29 17 33 17 33 17 34 17 34 2 21 2 21 20 35 20 35 12 33 12 33 13 34 13 34 15 35 15 35 38 39 40 38 39 40 38 39 -177.8867 1.9011 179.0313 -60.4329 58.472 -179.1562 2.7158 0.0929 -178.0351 -91.6629 89.0531 89.053 -90.231 -179.3006 0.4303 -0.0406 179.6904 -0.5039 177.6582 0.3685 -179.7377 93.8524 -147.5073 -29.5892 -84.3721 34.2682 152.1863 179.9278 -1.7782 -0.7923 177.5018 -179.8828 1.1305 0.8363 -178.1505 179.185 -0.5391 -0.5961 179.6798 0.1697 -179.7221 179.9542 0.0624 179.7788 -0.182 -0.0025 -179.9632 -65.3589 175.0131 55.4791 177.4962 57.8681 -61.6659 58.9341 -60.694 179.772 -179.9822 0.0655 -0.0861 179.9616 0.3088 179.5888 -177.9793 1.3007 -0.3927 -179.7648 178.5893 -0.7829 -180.0037 -0.0364 -0.044 179.9233 0.0483 -179.9552 179.9988 -0.0046 179.9273 0.6279 0.1293 -179.1701 -179.8666 -0.5078 -0.0884 179.2704 179.9814 -0.0153 0.0137 -179.9829 179.8239 -60.2667 59.8982 60.5475 -179.5432 -59.3783 -60.995 58.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 311.26880319999975 AuxInfo=1/0/N:16,23,10,22,21,12,13,18,19,15,14,20,7,17,8,11,6,9,2,5,4,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:40S1FONN2C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;;s1s4s8;s6;s5s8;s7;s7;s8;s11;s10;s3;s12s17;s13s17;s2s14;s15s20;s3;s22;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.294749 0.000000 5.984683 11.136011 0.000000 2.624865 6.039947 5.586404 0.000000 4.494597 5.502413 7.725484 2.402740 0.000000 3.965231 6.288643 6.423609 1.432097 1.316429 0.000000 2.889095 7.295557 4.128598 1.458666 3.723730 2.510878 0.000000 2.743564 3.617668 7.806273 2.434692 2.460886 2.800619 3.773438 0.000000 1.643954 4.843356 6.381888 1.402560 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0.74961 0.55033 0.92614 0.78926 0.92768 0.06205 0.23604 0.14487 1.17426 0.81411 0.74515 0.52146 0.92503 0.81478 0.92279 0.04450 0.27974 0.11826 1.17442 0.81393 0.78334 0.27918 0.86596 0.82378 0.83997 -0.05702 -0.05738 0.18436 1.17434 0.81410 0.75274 0.54250 0.95779 0.90574 0.77563 0.17064 0.04211 0.24334 1.17441 0.81418 0.75072 0.60796 0.83562 0.95943 0.79575 0.05133 0.17522 0.08664 1.17419 0.81431 0.72624 0.68474 0.87407 0.93899 0.91832 0.13262 0.23125 0.19985 0.50470 0.25067 0.50881 0.25263 0.51527 0.21843 0.51520 0.22998 0.49983 0.20491 0.51196 0.21993 0.51548 0.23763 0.51363 0.25648 0.51132 0.24926 0.51300 0.22612 0.51900 0.22705 0.51083 0.22729 0.51708 0.27245 0.51611 0.26771 0.51134 0.27775 0.50927 0.25350 0.50972 0.25561 3.9856 3.2185 1.5801 5.3610 -119.4908 -148.5781 -135.4163 -7.6892 7.7693 -2.1875 15.0042 -14.0830 -0.9212 -7.6892 7.7693 -2.1875 76.3065 29.9744 0.8553 5.7924 23.3926 56.8497 7.4282 1.7839 2.6171 -4.3296 -9821.4861 -2060.1254 -503.7047 -518.6153 191.2777 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2.473261 1.470481 0.000000 5.273022 7.860270 6.143534 2.537105 2.432991 1.516441 2.887421 4.315336 3.867297 0.000000 4.118226 4.201919 8.440005 2.766398 1.401620 2.345530 4.227652 1.436415 2.511556 3.729854 0.000000 3.570091 8.116057 3.680939 2.489551 4.571781 3.365402 1.413670 4.619309 3.326522 3.508470 5.088723 0.000000 3.585866 8.118524 3.756861 2.483061 4.540792 3.338827 1.408223 4.615671 3.330038 3.507313 5.069609 2.447885 0.000000 3.165803 2.412330 8.926739 3.757367 3.765349 4.219453 4.985753 1.421969 2.517615 5.735024 2.468728 5.742118 5.746038 0.000000 5.288347 3.691515 9.862613 4.190492 2.423094 3.630948 5.651189 2.476187 3.816409 4.853594 1.424354 6.480513 6.458900 2.845747 0.000000 5.989093 8.496123 6.394196 3.414450 3.235870 2.543667 3.619787 5.076494 4.660807 1.552945 4.465023 3.649859 4.515629 6.443455 5.473534 0.000000 4.911591 9.989483 1.398367 4.280738 6.437951 5.130735 2.818483 6.519936 5.104315 4.907444 7.045414 2.445860 2.444103 7.589978 8.468246 5.290461 0.000000 4.500160 9.399878 2.380488 3.775651 5.884932 4.619617 2.438936 5.949412 4.582655 4.486726 6.458752 1.404586 2.824118 7.021348 7.861858 4.550441 1.419366 0.000000 4.520236 9.409438 2.494851 3.780036 5.868459 4.608094 2.445219 5.954636 4.593566 4.492507 6.451545 2.833810 1.411262 7.032304 7.851662 5.278906 1.419385 2.459601 0.000000 4.558995 1.408187 10.238278 4.850167 4.194871 4.991232 6.190018 2.419809 3.777035 6.463648 2.793846 6.958388 6.955702 1.393425 2.417127 7.121612 8.881325 8.284839 8.290227 0.000000 5.481905 2.417646 10.693325 5.064420 3.713057 4.797810 6.507182 2.852724 4.323007 6.134416 2.453670 7.311643 7.297982 2.473938 1.401029 6.744605 9.304907 8.689268 8.685399 1.416311 0.000000 6.923891 12.121622 1.478926 6.572705 8.671986 7.369643 5.138673 8.755083 7.332728 6.988897 9.305158 4.911308 4.313598 9.758157 10.717687 7.441926 2.467334 3.740347 2.903378 11.070323 11.539193 0.000000 8.223063 13.499606 2.411900 7.972971 10.078565 8.762824 6.517984 10.160859 8.720410 8.309258 10.727845 6.091164 5.801804 11.141394 12.147127 8.598041 3.728535 4.780383 4.399364 12.471631 12.965896 1.525771 0.000000 6.069025 8.091894 7.020339 3.351233 2.529662 2.110638 3.851683 4.756707 4.562102 1.103194 3.908136 4.592776 4.263277 6.137872 4.806778 2.175367 5.819391 5.527072 5.261467 6.687147 6.160411 7.740138 9.074006 0.000000 5.253869 8.486294 5.232588 2.688586 3.313068 2.175263 2.495696 4.835831 4.098167 1.101724 4.493124 3.153303 2.768530 6.245247 5.714995 2.188219 4.047014 3.870148 3.568705 7.117619 6.932614 5.977180 7.307840 1.788734 0.000000 3.721206 7.814346 4.551991 2.707168 4.470768 3.439328 2.176896 4.475254 3.368849 3.701366 4.903380 1.094637 3.437042 5.536881 6.214062 3.491307 3.440159 2.172420 3.928030 6.679457 7.006324 5.875409 6.951349 4.797453 3.646785 0.000000 3.754115 7.820811 4.662425 2.694098 4.408536 3.386714 2.169369 4.468589 3.376450 3.690338 4.864993 3.436502 1.094945 5.545931 6.170769 4.963074 3.439383 3.918820 2.177155 6.675240 6.979583 4.977705 6.500557 4.214442 3.033827 4.335525 0.000000 2.725700 2.670581 8.787619 4.135077 4.655968 4.887202 5.141861 2.179581 2.735314 6.386042 3.459244 5.814302 5.828418 1.094103 3.939849 7.089952 7.515555 6.985111 7.004354 2.180463 3.468632 9.589587 10.927792 6.897560 6.763259 5.648424 5.678020 0.000000 6.242476 4.594250 10.377254 4.787389 2.609541 3.931047 6.212467 3.453153 4.673870 4.891223 2.163871 7.025509 6.996641 3.938681 1.093377 5.426277 8.993462 8.391369 8.374561 3.425217 2.181902 11.226112 12.651606 4.634270 5.840781 6.752998 6.694882 5.032741 0.000000 5.575037 8.552761 5.738022 3.290969 3.735743 2.863307 3.236187 5.098830 4.473141 2.210582 4.765861 2.878822 4.290764 6.414289 5.885227 1.103963 4.678421 3.734335 4.915974 7.229377 7.040462 6.922628 8.007319 3.104555 2.543184 2.570848 4.947539 6.924685 6.003472 0.000000 6.968836 9.556896 6.541769 4.375026 4.164870 3.492339 4.375603 6.136913 5.687714 2.191235 5.467460 4.328906 5.070263 7.517869 6.412657 1.104353 5.591459 4.973811 5.638181 8.172581 7.727646 7.519313 8.584140 2.497310 2.531274 4.273186 5.523147 8.169556 6.250558 1.785445 0.000000 6.299733 8.098803 7.405466 3.806250 3.007735 2.768403 4.338828 4.963537 4.848308 2.195718 4.158637 4.390225 5.353689 6.247919 4.949440 1.103760 6.268536 5.425793 6.240360 6.743403 6.221150 8.491940 9.652112 2.527500 3.103195 4.020053 5.718584 6.995311 4.785269 1.793509 1.791109 0.000000 5.239560 10.080843 2.559443 4.669815 6.678772 5.456307 3.440074 6.733564 5.408928 5.257773 7.243493 2.183398 3.917576 7.752484 8.614475 5.035605 2.167717 1.093760 3.440598 9.002658 9.420424 4.035382 4.763479 6.312795 4.714778 2.524736 5.012237 7.679849 9.131953 4.088441 5.375350 5.859305 0.000000 5.248239 10.061768 2.790266 4.648480 6.619740 5.409148 3.429477 6.708772 5.396435 5.241788 7.197179 3.926909 2.166861 7.737093 8.561221 6.146393 2.196184 3.458434 1.093256 8.976135 9.376988 2.601117 4.117393 5.870875 4.253335 5.020973 2.494681 7.680620 9.067494 5.883006 6.415659 7.127991 4.351944 0.000000 6.536896 2.632472 11.778577 6.134635 4.607708 5.775971 7.584468 3.945788 5.416217 7.039548 3.457588 8.378845 8.363385 3.449552 2.186957 7.598062 10.388512 9.763065 9.757311 2.177849 1.093659 12.620140 14.051478 6.965748 7.883800 8.040659 8.010388 4.353129 2.552383 7.951768 8.540448 6.984260 10.479609 10.432083 0.000000 7.243778 12.250011 2.122703 6.536964 8.449725 7.161206 5.159385 8.790439 7.432777 6.626064 9.196491 5.118147 4.200564 9.877896 10.583248 7.164748 2.759528 4.088456 2.846930 11.134597 11.489052 1.109543 2.188466 7.257543 5.556504 6.129704 4.736183 9.814005 11.006638 6.791884 7.136801 8.245648 4.522687 2.348616 12.550222 0.000000 6.501181 11.717847 2.120973 6.509783 8.697531 7.439014 5.134225 8.518771 7.092964 7.259229 9.191786 5.083156 4.185703 9.412503 10.591387 7.871954 2.743755 4.056606 2.842991 10.744342 11.311676 1.109141 2.189062 8.005980 6.274069 6.079720 4.719210 9.155358 11.175498 7.370318 8.072503 8.883930 4.483161 2.362883 12.392060 1.803402 0.000000 8.947586 14.197309 3.384863 8.739807 10.817414 9.515014 7.307597 10.898064 9.469594 9.050898 11.465245 7.020929 6.440855 11.860149 12.874166 9.445401 4.598773 5.763427 5.032141 13.185538 13.685662 2.169026 1.105083 9.744449 8.009460 7.931897 7.008551 11.632211 13.373465 8.926195 9.399966 10.516419 5.829563 4.530396 14.765900 2.532993 2.536741 0.000000 8.158497 13.506750 2.665490 8.214248 10.428072 9.122387 6.763991 10.296085 8.831750 8.797386 10.974985 6.206795 6.174983 11.187286 12.398629 9.020935 3.992465 4.864697 4.819575 12.547800 13.136522 2.175542 1.103112 9.641707 7.854919 6.981743 6.935287 10.884098 12.970257 8.326822 9.093917 10.032693 4.698074 4.666057 14.229190 3.105169 2.532013 1.792144 0.000000 8.754408 13.964623 2.662933 8.232642 10.221024 8.896119 6.779892 10.517335 9.101882 8.283839 10.976001 6.230808 6.183345 11.575738 12.388872 8.411736 3.999908 4.886165 4.820567 12.878147 13.285543 2.176024 1.103260 9.032409 7.296561 7.019845 6.946058 11.436658 12.823350 7.818784 8.277260 9.472368 4.729333 4.659322 14.363253 2.534581 3.105800 1.792244 1.789101 0.000000 0.5480874 0.1101726 0.0966095 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= 254 254 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12847 LenP2D= 40119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1377.07392155731 -1377.12581104218 -0.051889484871 -1377.28352074479 -0.157709702610 -1376.68062724241 0.602893502388 -1377.35601715384 -0.675389911430 -1377.40649169794 -0.050474544107 -1377.41082096971 -0.004329271762 -1377.41192514013 -0.001104170422 -1377.41194247646 -0.000017336332 -1377.41195004227 -0.000007565809 -1377.41212251047 -0.000172468198 -1377.41213061059 -0.000008100120 -1377.41212938649 0.000001224093 -1377.41213081322 -0.000001426725 -1377.41213085406 -0.000000040837 -1377.41213085714 -0.000000003082 -1377.41213085729 -0.000000000153 -1377.41213085727 0.000000000021 -1377.41213085732 -0.000000000052 -1377.41213086 19 1.372504475247e+03 -7.165433719450e+03 2.448007703633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 1.56803685e+00 1.26624052e+00 6.21662429e-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 39 40 16 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014499693 -0.051751868 -0.006571791 -0.038779815 -0.041822314 -0.004507574 0.012187240 -0.001849644 -0.002792049 -0.004578450 0.023756815 0.002166820 -0.007818607 0.005522863 0.000700092 0.003318339 -0.010268176 0.005907734 -0.009691200 0.002760425 0.000651967 -0.002622355 0.000849354 0.000053907 -0.005644384 0.019037083 0.002114312 0.002133551 0.003848792 0.015668379 0.006402012 0.013182399 0.000782896 -0.008614186 0.003306636 -0.001339468 -0.006297314 0.002396191 0.001741084 0.006278190 -0.003312174 -0.000531318 0.008209210 0.010308845 0.001194873 0.003477793 0.006541861 -0.010288742 -0.003313746 0.002558526 -0.011976560 0.000843326 -0.001277555 0.000480924 0.003349843 -0.002025261 0.004447624 0.023285650 0.031060479 0.003511080 -0.008688727 -0.003987943 -0.000223494 0.000758814 0.000860810 -0.009532914 0.009021223 -0.001920779 0.001253489 -0.001069032 -0.007429198 -0.005677471 -0.002732730 -0.000669745 -0.004176520 -0.002145656 0.000083630 -0.001060844 -0.002577732 0.000322676 0.001416013 -0.000311691 0.001863614 0.000260149 0.001291234 0.000888565 0.000055717 0.002396547 -0.002984285 -0.001658573 0.003167270 0.003807317 0.001139250 -0.004132456 0.000434809 -0.000425978 0.002461033 -0.000091685 -0.001766329 0.003368883 -0.000645736 0.004527674 -0.002115827 -0.001958582 -0.000213903 0.002173794 0.000415795 0.005181258 0.001542530 -0.001581115 0.004431634 0.004075899 -0.001056173 0.004589198 -0.002193233 -0.003140746 -0.000022386 -0.000914932 0.003965495 0.000489839 0.051751868 0.009603999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.42676888412 -1377.42680166935 -0.000032785230 -1377.42680130389 0.000000365455 -1377.42680184967 -0.000000545780 -1377.42680192015 -0.000000070475 -1377.42680194060 -0.000000020453 -1377.42680194125 -0.000000000648 -1377.42680194131 -0.000000000067 -1377.42680194141 -0.000000000093 -1377.42680194 9 1.371572097048e+03 -7.116865825790e+03 2.424203108713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.036774 -24.277165 -18.800990 -14.081931 -14.007633 -9.998908 -9.998327 -9.993465 -9.979060 -9.966398 -9.960124 -9.958022 -9.942831 -9.932344 -9.926497 -9.926163 -9.924829 -9.923597 -9.922218 -9.917556 -9.915482 -9.901279 -9.897141 -7.638660 -5.662014 -5.656067 -5.648730 -1.105870 -0.977714 -0.937390 -0.859304 -0.801868 -0.789559 -0.743848 -0.721332 -0.712744 -0.696446 -0.686289 -0.676670 -0.664380 -0.611513 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22.563404 22.596581 22.608976 22.616448 22.618778 22.654246 22.659322 22.689087 22.694192 22.760506 22.770380 31.517590 31.557276 41.559164 52.989238 191.755995 121.095973 37.167849 29.115941 22.044791 22.044613 15.957034 15.956181 15.956709 15.956998 15.959572 15.953553 15.955376 15.952883 15.954445 15.954269 15.954077 15.954502 15.952822 15.954553 15.954352 15.956166 15.956313 15.957436 18.391466 17.450596 17.462057 17.470236 3.669003 2.527192 1.828700 1.942628 1.627280 1.590428 1.655099 1.593622 1.575952 1.614788 1.716118 1.748749 1.973267 1.700773 1.665822 1.508283 1.583972 1.620324 1.818843 1.683609 1.436958 1.357390 1.717986 2.103234 1.511955 1.386122 1.044549 1.635648 1.299951 1.294764 1.452139 1.246701 1.113439 1.244739 1.872280 1.578884 1.463736 1.443082 1.533542 1.433033 1.373513 1.364063 1.480184 1.115745 2.189781 1.360275 1.501791 1.531952 2.023217 1.479203 1.961454 1.592923 1.514344 1.153406 1.491078 1.926399 1.780595 1.793561 1.897223 1.683921 1.750537 1.415005 1.678286 1.641677 1.962531 1.991250 2.604314 1.855148 1.779697 1.664102 1.354905 1.318943 1.213880 1.299571 1.874341 1.416291 1.378669 1.697488 1.406485 1.339758 1.171312 1.497298 1.237697 1.231980 1.191097 1.501958 1.417636 1.462610 1.506535 1.135255 1.155112 1.395745 1.368740 1.582031 1.198382 1.662302 1.207208 1.808052 2.015806 1.884321 1.321763 1.455649 1.471791 1.423951 1.162096 1.596121 1.293239 1.674380 1.463510 1.309684 1.591432 1.487066 1.868264 1.661308 1.471037 1.438417 1.554195 1.383277 1.597369 1.863558 1.808947 1.916232 1.932919 1.624278 1.863305 1.836370 1.840413 2.385073 2.088968 1.863091 2.083030 1.899305 2.006843 2.257464 2.177954 2.039585 2.435551 1.723452 2.440499 2.229764 2.237438 2.200255 2.589570 1.610864 1.811706 1.963586 1.878462 2.259421 2.358740 2.122973 1.891075 2.182898 2.383340 2.863208 3.048571 2.618297 2.303405 2.654807 2.611219 2.481832 2.507155 2.164252 2.230133 2.047430 2.265401 2.280985 2.505399 2.432006 2.579011 2.422589 2.651931 2.676022 2.565608 2.759133 2.931714 2.676441 3.365646 2.906873 2.786107 2.767620 2.931576 2.955327 2.971679 2.993557 2.963576 2.966600 2.887798 3.019256 2.895003 3.025146 2.746291 3.053265 2.599853 2.646530 2.695912 2.635109 2.735428 2.712667 2.907812 2.924980 2.995753 2.817838 2.807538 2.754294 2.615926 2.894026 2.824135 2.810826 2.720260 2.767601 2.763559 2.832692 2.907961 3.846295 3.660833 3.952794 5.398113 6.412334 13.854997 13.920936 13.839134 29.774888 57.406943 57.406116 57.406923 57.409507 57.404736 57.406005 57.402051 57.407856 57.401231 57.399245 57.400374 57.383158 57.383838 57.400467 57.394960 57.397824 57.382481 57.384998 80.071400 80.067915 105.841351 135.434559 495.255075 1.371572097048D+03 PT5023.700S 2017-11-14T22:54:53.000+01:00 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 39 40 S F O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.076437 -0.166379 -0.250261 -0.250931 -0.019833 0.089936 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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 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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 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 0.74104 1.22735 0.97786 1.00819 1.06909 0.86120 1.80746 1.79160 1.79671 0.21012 0.21303 0.21248 0.80729 0.59921 0.65644 0.85189 0.39696 0.73136 1.13099 0.86132 1.02616 0.91717 1.27283 1.24982 1.39318 0.42564 0.41652 0.50673 1.13234 0.85933 0.94541 0.90944 0.99845 1.29163 1.13742 0.20379 0.45818 0.32668 1.15925 0.83088 0.82429 0.76738 0.97393 0.97877 1.11273 0.15502 0.03670 0.41783 1.15971 0.83029 0.88371 0.74845 0.94457 1.11207 0.88782 -0.09669 0.25735 0.29464 1.17450 0.81402 0.78078 0.31843 0.91005 0.84488 0.76184 0.03693 0.05861 0.19378 1.17432 0.81400 0.75479 0.38035 0.78218 0.86157 0.94173 -0.14399 0.19668 -0.16494 1.17432 0.81382 0.75197 0.43843 0.90122 0.91613 0.79725 -0.17648 -0.27504 0.20649 1.17454 0.81380 0.75474 0.68292 0.89594 0.87437 0.74402 0.19250 0.08309 0.27726 1.17423 0.81416 0.72488 0.66754 0.92008 0.87402 0.89321 0.14673 0.13887 0.11797 1.17435 0.81385 0.76269 0.39530 0.91733 0.88005 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0.50943 0.24660 0.51195 0.24561 0.51333 0.23074 0.51313 0.23613 0.50007 0.20343 0.51118 0.22175 0.51266 0.25313 0.51070 0.26239 0.50896 0.25125 0.51085 0.23318 0.51554 0.23495 0.50898 0.22901 0.51478 0.27733 0.51430 0.27144 0.50734 0.28303 0.50816 0.25677 0.50827 0.25941 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 39 40 S F O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.040717 -0.200346 -0.262671 -0.256786 -0.021925 0.106188 0.403313 0.451882 -0.493186 -0.471682 0.020060 -0.312555 -0.322237 -0.489138 -0.316441 -0.684080 0.343832 -0.363132 -0.343095 0.339607 -0.362105 -0.247244 -0.683167 0.243966 0.242438 0.255928 0.250734 0.296504 0.267076 0.234207 0.226909 0.239785 0.255967 0.249507 0.262008 0.207889 0.214260 0.209629 0.235060 0.232322 0.00000 1.68691786e+00 1.43995952e+00 6.62061835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2877 3.6600 1.6828 5.8832 -122.2342 -149.2912 -135.9446 -10.0434 8.4717 -2.8585 13.5892 -13.4678 -0.1213 -10.0434 8.4717 -2.8585 99.8349 38.7333 2.4283 9.4129 33.5112 66.2923 8.2431 3.8866 3.0106 -7.1502 -10105.0707 -2159.1742 -516.1028 -591.5459 252.1011 -29.4806 37.2680 -29.7950 31.4219 -2348.7028 -1937.8841 -463.5258 -23.7737 -6.2185 -6.5434 0 -1377.4268019 8.555E-9 2.688E-5 10.103204,-10.0130108,-0.0901932,-7.4670543,6.2984732,-2.1252342 C01 [X(C18H17F1N2O1S1)] 1.6869179 1.4399595 0.6620618 @ 0.000018207 -0.000064221 -0.000051037 0.000001100 -0.000005055 0.000002718 0.000019318 0.000011683 -0.000055516 0.000016652 -0.000038236 -0.000054286 0.000009543 -0.000015127 -0.000008057 -0.000031990 -0.000014413 0.000035427 -0.000041405 0.000010495 -0.000002935 -0.000031083 -0.000054242 -0.000039461 -0.000019553 0.000111885 0.000153960 0.000034659 0.000020100 -0.000003632 -0.000002149 0.000049562 0.000002426 0.000022531 -0.000002584 0.000006136 0.000045626 -0.000010823 -0.000012141 0.000020443 0.000020552 -0.000009828 0.000021212 -0.000030323 -0.000002022 0.000003764 0.000017799 -0.000025805 -0.000037914 -0.000002419 -0.000016033 0.000002692 -0.000006157 0.000029239 -0.000042743 0.000005071 0.000013120 -0.000010472 0.000029434 0.000003801 0.000004978 -0.000008085 0.000004206 0.000038657 -0.000025351 0.000032628 0.000008539 0.000005136 -0.000050314 -0.000019420 0.000003110 -0.000003369 -0.000002203 -0.000017680 -0.000010731 -0.000002256 0.000001951 -0.000001204 0.000006739 0.000000850 0.000003270 0.000006387 -0.000002464 -0.000000642 -0.000007374 0.000003751 0.000002835 -0.000003093 0.000009545 0.000011940 -0.000003342 -0.000005612 0.000016795 0.000010471 -0.000002681 0.000005837 -0.000004811 0.000003102 -0.000004170 -0.000015383 0.000004068 -0.000002971 0.000003489 0.000006482 -0.000000150 -0.000001949 -0.000000918 -0.000003271 -0.000002789 0.000001870 -0.000000003 -0.000005045 -0.000004663 0.000008769 -0.000006087 0.000003965 0.000011135 -0.000003946 -0.000009358 0.000013341 311.26880319999975 AuxInfo=1/0/N:16,23,10,22,21,12,13,18,19,15,14,20,7,17,8,11,6,9,2,5,4,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:40S1FONN2C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;;s1s4s8;s6;s5s8;s7;s7;s8;s11;s10;s3;s12s17;s13s17;s2s14;s15s20;s3;s22;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000206325 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17FN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.26880319999975 0 1 AuxInfo=1/0/N:16,23,10,22,21,12,13,18,19,15,14,20,7,17,8,11,6,9,2,5,4,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:40S1FONN2C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;;s1s4s8;s6;s5s8;s7;s7;s8;s11;s10;s3;s12s17;s13s17;s2s14;s15s20;s3;s22;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7273.inp" -scrdir="/scratch/" chk=000206325-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 000206325 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 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000151 0.000037 0.050443 0.012365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.239159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.6637226791 272 632 272 86 86 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 40 40 40 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 0 0 311.26880319999975 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2.511556 3.729854 0.000000 3.570092 8.116058 3.680939 2.489551 4.571782 3.365403 1.413671 4.619310 3.326523 3.508470 5.088724 0.000000 3.585866 8.118524 3.756861 2.483060 4.540792 3.338827 1.408223 4.615670 3.330038 3.507313 5.069608 2.447886 0.000000 3.165802 2.412331 8.926738 3.757367 3.765349 4.219454 4.985753 1.421969 2.517615 5.735024 2.468728 5.742118 5.746038 0.000000 5.288347 3.691516 9.862614 4.190493 2.423094 3.630948 5.651189 2.476187 3.816410 4.853594 1.424355 6.480514 6.458900 2.845747 0.000000 5.989094 8.496124 6.394196 3.414450 3.235870 2.543667 3.619787 5.076494 4.660807 1.552946 4.465023 3.649859 4.515630 6.443456 5.473535 0.000000 4.911591 9.989483 1.398367 4.280737 6.437951 5.130736 2.818483 6.519936 5.104315 4.907444 7.045414 2.445860 2.444104 7.589978 8.468246 5.290462 0.000000 4.500161 9.399878 2.380487 3.775651 5.884932 4.619618 2.438936 5.949412 4.582655 4.486726 6.458752 1.404586 2.824118 7.021348 7.861859 4.550441 1.419365 0.000000 4.520237 9.409438 2.494852 3.780035 5.868459 4.608094 2.445219 5.954636 4.593566 4.492507 6.451545 2.833810 1.411262 7.032303 7.851662 5.278906 1.419386 2.459601 0.000000 4.558994 1.408187 10.238278 4.850167 4.194871 4.991231 6.190018 2.419809 3.777034 6.463648 2.793846 6.958389 6.955702 1.393425 2.417127 7.121613 8.881325 8.284839 8.290226 0.000000 5.481905 2.417646 10.693326 5.064420 3.713057 4.797811 6.507183 2.852725 4.323007 6.134417 2.453670 7.311644 7.297982 2.473939 1.401030 6.744606 9.304907 8.689269 8.685400 1.416311 0.000000 6.923891 12.121622 1.478926 6.572705 8.671986 7.369643 5.138673 8.755083 7.332728 6.988897 9.305158 4.911307 4.313598 9.758156 10.717688 7.441926 2.467334 3.740347 2.903378 11.070323 11.539193 0.000000 8.223064 13.499606 2.411900 7.972971 10.078566 8.762825 6.517985 10.160860 8.720410 8.309258 10.727845 6.091164 5.801805 11.141394 12.147128 8.598042 3.728535 4.780383 4.399364 12.471631 12.965897 1.525771 0.000000 6.069025 8.091894 7.020339 3.351233 2.529662 2.110638 3.851682 4.756706 4.562102 1.103194 3.908136 4.592776 4.263276 6.137872 4.806779 2.175368 5.819391 5.527072 5.261467 6.687147 6.160411 7.740138 9.074006 0.000000 5.253870 8.486295 5.232589 2.688586 3.313068 2.175263 2.495696 4.835831 4.098167 1.101724 4.493124 3.153303 2.768530 6.245248 5.714995 2.188219 4.047014 3.870148 3.568706 7.117619 6.932614 5.977180 7.307841 1.788733 0.000000 3.721206 7.814346 4.551991 2.707167 4.470769 3.439329 2.176896 4.475254 3.368849 3.701365 4.903380 1.094637 3.437042 5.536881 6.214062 3.491307 3.440159 2.172420 3.928030 6.679457 7.006324 5.875409 6.951349 4.797453 3.646785 0.000000 3.754115 7.820811 4.662425 2.694098 4.408536 3.386714 2.169369 4.468589 3.376450 3.690338 4.864993 3.436502 1.094945 5.545930 6.170769 4.963074 3.439383 3.918820 2.177155 6.675239 6.979583 4.977705 6.500557 4.214442 3.033828 4.335525 0.000000 2.725699 2.670581 8.787619 4.135077 4.655968 4.887203 5.141862 2.179582 2.735314 6.386042 3.459244 5.814302 5.828418 1.094103 3.939850 7.089952 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13.185538 13.685663 2.169026 1.105083 9.744449 8.009460 7.931897 7.008551 11.632211 13.373465 8.926195 9.399966 10.516418 5.829563 4.530396 14.765900 2.532993 2.536740 0.000000 8.158498 13.506750 2.665490 8.214248 10.428073 9.122387 6.763991 10.296086 8.831750 8.797386 10.974985 6.206796 6.174984 11.187286 12.398629 9.020935 3.992465 4.864697 4.819575 12.547800 13.136523 2.175542 1.103112 9.641707 7.854919 6.981743 6.935287 10.884098 12.970258 8.326823 9.093917 10.032692 4.698074 4.666057 14.229190 3.105169 2.532012 1.792143 0.000000 8.754408 13.964624 2.662933 8.232642 10.221025 8.896119 6.779893 10.517335 9.101882 8.283839 10.976001 6.230808 6.183345 11.575738 12.388873 8.411736 3.999908 4.886165 4.820567 12.878146 13.285543 2.176023 1.103260 9.032409 7.296561 7.019845 6.946058 11.436659 12.823350 7.818785 8.277260 9.472368 4.729333 4.659322 14.363253 2.534581 3.105799 1.792243 1.789101 0.000000 C18H17FN2OS 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 0 0 311.26880319999975 AuxInfo=1/0/N:16,23,10,22,21,12,13,18,19,15,14,20,7,17,8,11,6,9,2,5,4,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:40S1FONN2C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;;s1s4s8;s6;s5s8;s7;s7;s8;s11;s10;s3;s12s17;s13s17;s2s14;s15s20;s3;s22;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5480873 0.1101726 0.0966095 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= 15576 NPrTT= 79139 LenC2= 12847 LenP2D= 40119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1377.09802612994 -1377.12391632780 -0.025890197860 -1377.28231384327 -0.158397515469 -1376.73617727516 0.546136568110 -1377.37845814618 -0.642280871028 -1377.41549573247 -0.037037586283 -1377.42477287885 -0.009277146380 -1377.42654193065 -0.001769051802 -1377.42657946992 -0.000037539275 -1377.42658565509 -0.000006185168 -1377.42680723687 -0.000221581781 -1377.42681371736 -0.000006480487 -1377.42681109918 0.000002618180 -1377.42681426648 -0.000003167303 -1377.42681435830 -0.000000091818 -1377.42681436381 -0.000000005512 -1377.42681436405 -0.000000000240 -1377.42681436414 -0.000000000085 -1377.42681436418 -0.000000000042 -1377.42681436 19 1.371572090084e+03 -7.116865692885e+03 2.424203065758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 8.38D+02 1.74D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.86D+02 2.66D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.66D+00 1.17D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.09D-04 2.69D-03. 91 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.68D-07 3.12D-05. 17 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.40D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.47D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.782 11.415 220.670 -5.857 -7.005 145.699 643.252 68.179 511.103 -27.534 -41.732 287.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5671.900S 2017-11-14T23:18:42.000+01:00 -88.03677 -24.27717 -18.80099 -14.08193 -14.00764 -9.99891 -9.99833 -9.99347 -9.97907 -9.96640 -9.96012 -9.95802 -9.94283 -9.93234 -9.92649 -9.92616 -9.92483 -9.92360 -9.92222 -9.91756 -9.91548 -9.90128 -9.89714 -7.63866 -5.66201 -5.65606 -5.64873 -1.10587 -0.97771 -0.93739 -0.85930 -0.80187 -0.78956 -0.74385 -0.72133 -0.71274 -0.69644 -0.68629 -0.67667 -0.66438 -0.61151 -0.60638 -0.59103 -0.56702 -0.55958 -0.54980 -0.54726 -0.51420 -0.50906 -0.49122 -0.47439 -0.45214 -0.44889 -0.43949 -0.43185 -0.42004 -0.41319 -0.40431 -0.40040 -0.39992 -0.39404 -0.39102 -0.38144 -0.36712 -0.36425 -0.36253 -0.36084 -0.34958 -0.34762 -0.33717 -0.33184 -0.32987 -0.32188 -0.31906 -0.31535 -0.31176 -0.29998 -0.29105 -0.28830 -0.25787 -0.24429 -0.23067 -0.23014 -0.20771 -0.19405 -0.17511 -0.09970 -0.07693 -0.05392 -0.04580 -0.03243 0.00736 0.04372 0.04584 0.06365 0.07279 0.07720 0.08028 0.09251 0.09381 0.09778 0.10974 0.11912 0.12282 0.12362 0.13866 0.14032 0.14188 0.14266 0.15196 0.15395 0.15656 0.15874 0.16120 0.16510 0.16939 0.17569 0.17614 0.18014 0.18750 0.19365 0.20366 0.20719 0.21045 0.22497 0.24313 0.24605 0.24948 0.25035 0.25744 0.26159 0.26219 0.26562 0.27327 0.27822 0.27984 0.28169 0.29390 0.29923 0.30210 0.30916 0.31518 0.32375 0.32561 0.32975 0.33928 0.34288 0.34414 0.34956 0.35715 0.36018 0.36680 0.37000 0.37372 0.38104 0.38677 0.39553 0.39889 0.39992 0.40756 0.41404 0.41761 0.42107 0.43321 0.43436 0.44537 0.44749 0.45468 0.46070 0.48108 0.48354 0.49142 0.50144 0.51879 0.52296 0.52820 0.53479 0.54462 0.55267 0.56749 0.59508 0.60200 0.61219 0.61666 0.62007 0.62819 0.63221 0.65727 0.66932 0.67697 0.69125 0.70265 0.72206 0.74156 0.75496 0.75995 0.79617 0.80499 0.81793 0.82587 0.85379 0.86037 0.87600 0.89133 0.90048 0.91037 0.91429 0.92616 0.93150 0.95386 0.95694 0.96572 0.97820 0.99326 1.00938 1.02168 1.03472 1.04023 1.04895 1.05775 1.06685 1.07442 1.08256 1.08789 1.10825 1.12299 1.12722 1.14234 1.15873 1.16724 1.18144 1.18936 1.22742 1.24845 1.27422 1.28462 1.30328 1.36043 1.38522 1.42071 1.47478 1.49687 1.52303 1.80026 1.93666 5.15279 5.21508 5.24791 7.50227 22.26694 22.33597 22.44745 22.48239 22.48962 22.51950 22.54939 22.56340 22.59658 22.60897 22.61645 22.61878 22.65424 22.65932 22.68909 22.69419 22.76051 22.77038 31.51759 31.55727 41.55916 52.98924 191.75600 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 39 40 S F O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.040756 -0.200347 -0.262653 -0.256733 -0.021914 0.106124 0.403393 0.451876 -0.493235 -0.471677 0.020022 -0.312618 -0.322174 -0.489117 -0.316437 -0.684034 0.343755 -0.363147 -0.343089 0.339605 -0.362102 -0.247258 -0.683149 0.243962 0.242435 0.255932 0.250720 0.296499 0.267080 0.234188 0.226899 0.239772 0.255966 0.249525 0.262010 0.207889 0.214271 0.209627 0.235058 0.232319 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 S F O N N C C C C C C C C C C C C C C C C C C 0.040756 -0.200347 -0.262653 -0.256733 -0.021914 0.106124 0.403393 0.451876 -0.493235 0.014720 0.020022 -0.056686 -0.071454 -0.192618 -0.049357 0.016826 0.343755 -0.107181 -0.093564 0.339605 -0.100092 0.174901 -0.006146 0.00000 -1.71199162e+00 1.38370721e+00 -7.15245638e-01 3.70782433e+02 1.14145438e+01 2.20669775e+02 -5.85657140e+00 -7.00535255e+00 1.45698956e+02 -6.2114 0.0009 0.0010 0.0016 3.7026 6.1687 24.2777 28.3785 41.2317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9748 28.3544 41.1506 56.6638 71.3472 77.8779 91.0999 122.3941 128.7763 167.2912 172.4652 182.2397 189.0836 200.2489 214.6933 244.9270 261.8611 294.1141 340.8180 352.0285 376.8915 386.1205 397.2837 418.0316 427.7002 434.1449 455.1930 491.2479 505.6494 545.9412 554.6370 562.9206 606.8426 629.4842 646.6529 657.0134 703.2039 706.9226 730.7040 776.1109 777.5802 784.6857 805.2621 827.5898 832.4672 835.4986 838.6602 869.7367 902.3505 912.2994 939.2641 939.9788 961.4916 963.5096 991.3574 997.9697 1021.1895 1035.7592 1058.7505 1070.3655 1110.3628 1112.4636 1118.3208 1136.3768 1142.0192 1158.8158 1175.9422 1213.9907 1219.7491 1230.1096 1252.6661 1260.9973 1265.6111 1284.1446 1295.5811 1314.3464 1321.9516 1362.9611 1376.2171 1384.1884 1399.1345 1400.7157 1421.1629 1425.3836 1461.1612 1461.1975 1464.8967 1475.9581 1476.6446 1484.2588 1486.2326 1499.8107 1547.0250 1566.9289 1585.1192 1619.0400 1621.1451 2958.1319 2990.1901 2998.4082 3017.8784 3031.6397 3083.1478 3090.4177 3095.8903 3107.3754 3107.7927 3147.2002 3149.2243 3162.5464 3164.6292 3171.3978 3174.8815 3184.3078 7.8891 4.5707 3.5322 3.6674 4.1271 3.7754 4.3647 1.8529 4.3462 5.6801 4.5564 5.0987 7.1869 2.1599 1.9442 1.2314 4.8042 3.1408 5.2610 4.7752 5.4515 6.3564 5.3311 2.9888 4.7850 4.8669 6.7064 4.4506 3.2509 4.4995 3.9930 5.0061 4.4780 6.6550 6.7083 6.2302 5.1489 5.1526 3.9248 3.2655 3.5752 1.7335 1.3056 2.1917 1.1885 1.6551 1.8926 5.3716 3.3866 1.4780 1.8689 2.3204 1.3379 1.3442 3.1153 3.0748 2.5920 2.7859 1.9876 1.7017 1.5037 1.4741 1.8095 1.4418 2.5447 2.4904 1.2684 2.3274 2.8780 2.6399 5.4784 2.1814 1.1383 1.8360 1.2923 2.6212 1.7494 2.2144 2.0330 1.2164 9.7043 1.2997 3.9618 4.6133 1.0626 1.0749 3.3437 1.0527 1.1183 1.0839 1.2174 1.8815 8.3814 8.5615 7.6100 7.4455 6.6175 1.0555 1.0344 1.0362 1.1075 1.0602 1.1000 1.1001 1.0989 1.1031 1.1015 1.0894 1.0891 1.0922 1.0890 1.0954 1.0968 1.0983 0.0027 0.0022 0.0035 0.0069 0.0124 0.0135 0.0213 0.0164 0.0425 0.0937 0.0798 0.0998 0.1514 0.0510 0.0528 0.0435 0.1941 0.1601 0.3601 0.3487 0.4562 0.5583 0.4958 0.3077 0.5157 0.5405 0.8187 0.6328 0.4897 0.7901 0.7237 0.9346 0.9716 1.5537 1.6527 1.5845 1.5001 1.5171 1.2347 1.1589 1.2736 0.6289 0.4988 0.8844 0.4853 0.6807 0.7843 2.3940 1.6247 0.7248 0.9714 1.2080 0.7287 0.7352 1.8039 1.8043 1.5926 1.7609 1.3127 1.1486 1.0923 1.0748 1.3334 1.0970 1.9554 1.9704 1.0334 2.0209 2.5228 2.3536 5.0649 2.0437 1.0742 1.7839 1.2780 2.6679 1.8013 2.4237 2.2686 1.3731 11.1926 1.5025 4.7145 5.5224 1.3366 1.3522 4.2276 1.3512 1.4367 1.4069 1.5844 2.4936 11.8184 12.3851 11.2656 11.4990 10.2469 5.4416 5.4495 5.4890 5.9431 5.7411 6.1609 6.1903 6.2056 6.2758 6.2679 6.3573 6.3639 6.4362 6.4258 6.4915 6.5139 6.5615 0.6167 0.6446 0.1050 0.0841 0.9280 0.0770 0.2674 2.2600 0.4641 0.6544 1.3800 2.8122 0.6925 1.6638 0.9463 1.2895 2.9149 0.3161 3.1007 4.1147 2.5436 0.0898 2.2815 0.0723 0.9577 2.8794 0.1643 0.9625 6.2178 19.9202 5.9435 2.6079 28.2258 1.2001 3.1202 4.3322 12.7281 4.0454 11.9532 1.7205 2.4454 17.7123 12.3050 1.2796 10.8710 48.0968 25.4748 23.6462 33.2922 24.2568 14.6903 12.7259 0.7442 0.9412 4.0184 19.1957 4.1552 74.0158 17.0628 14.2366 14.2204 15.0573 12.0327 4.2038 27.0241 50.1732 103.1497 59.7711 205.1768 93.8291 151.9563 12.7233 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