Gaussian 09 GINC-KIMIK2032 CBGUSER 000189386 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 291.21120319999983 0 1 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6121.inp" -scrdir="/scratch/" chk=000189386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189386 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 19 16 16 12 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 18.9984033 15.9949146 15.9949146 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 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 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 20 8 32 11 33 5 6 7 9 12 8 14 10 16 11 24 10 13 15 12 25 26 17 27 19 29 18 28 19 30 18 20 21 31 22 23 34 23 35 36 1.3344 1.4325 0.9817 1.4336 0.9814 1.4779 1.3834 1.4228 1.4774 1.337 1.5084 1.4091 1.4764 1.3857 1.5681 1.1199 1.468 1.3625 1.3617 1.511 1.121 1.0874 1.4377 1.09 1.3961 1.0903 1.4404 1.0881 1.4122 1.0875 1.4226 1.4284 1.4276 1.0907 1.3762 1.3763 1.0895 1.4193 1.089 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 11 5 5 6 4 4 9 4 4 8 4 4 10 2 2 2 6 6 11 5 5 10 7 7 9 3 3 3 8 8 12 5 5 11 9 9 17 6 6 19 10 10 18 7 7 19 13 13 18 15 15 17 14 14 16 1 1 17 18 18 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 6 7 7 9 12 12 8 14 14 10 16 16 6 11 24 11 24 24 10 13 13 9 15 15 8 12 25 12 25 25 11 26 26 17 27 27 19 29 29 18 28 28 19 30 30 18 20 20 17 21 21 16 31 31 17 22 22 23 34 34 23 35 35 22 36 36 110.8082 110.8031 125.3077 111.2891 123.4024 105.1678 120.317 134.4952 118.1159 117.2007 124.6501 106.9446 118.8723 134.1798 109.8906 107.7107 102.5421 115.4671 112.0603 108.3039 108.479 130.6512 120.8682 108.0925 131.0587 120.848 107.5676 108.7341 102.5274 117.9577 107.8097 111.0891 120.7316 123.8857 115.33 118.9487 121.3464 119.7048 120.1048 119.5668 120.326 119.1718 121.8162 119.0119 118.2826 121.4429 120.2744 120.3617 122.9034 116.735 119.8013 120.5012 119.6975 122.1306 119.239 118.6298 118.0661 118.2313 123.7026 120.9515 118.6084 120.4401 118.229 121.9202 119.8508 120.6844 120.7327 118.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 32 32 32 33 33 33 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 9 9 4 4 4 14 14 14 4 4 8 8 4 4 16 16 4 4 10 10 2 2 2 6 6 6 24 24 24 5 5 13 13 5 5 10 10 7 7 9 9 3 3 8 8 25 25 9 9 27 27 6 6 29 29 10 10 28 28 7 7 30 30 13 13 20 20 13 13 18 18 15 15 17 17 1 1 17 17 18 18 34 34 20 20 35 35 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 11 24 8 12 25 9 12 9 12 8 14 8 14 10 16 10 16 10 13 10 13 11 26 11 26 2 11 24 2 11 24 19 29 19 29 9 15 9 15 19 30 19 30 3 12 25 3 12 25 3 12 25 7 15 7 15 17 27 17 27 18 28 18 28 5 26 5 26 5 26 18 20 18 20 16 31 16 31 17 21 17 21 14 31 14 31 15 21 15 21 1 22 1 22 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 -48.6461 77.9068 -167.9646 77.3469 -51.4556 -169.1381 -178.0117 3.3885 1.6825 -176.9174 2.5116 -179.4925 -177.147 0.8489 -1.1759 179.3945 178.5251 -0.9045 -1.5135 178.9586 176.7919 -2.7359 2.0457 179.2781 -176.0596 1.1728 109.5734 -12.4758 -137.1108 -68.2598 169.6911 45.0561 -0.2017 -179.6339 177.6495 -1.7827 0.1812 -179.4983 179.4847 -0.1948 0.2839 -179.8483 -178.9553 0.9125 130.786 -105.8856 20.8679 -106.0056 17.3229 144.0763 20.5585 143.887 -89.3595 0.8613 -179.4202 -179.5561 0.1624 179.4253 -0.5635 -0.0529 179.9583 179.5187 -0.44 -0.1266 179.9147 110.2988 -67.1595 -12.4416 170.1001 -137.5982 44.9436 -0.0831 179.9575 179.9058 -0.0535 -0.3816 179.9079 179.0463 -0.6642 -0.0096 -179.9675 179.9503 -0.0077 0.3328 -179.955 -179.5366 0.1756 0.117 -179.9247 -179.9213 0.037 -0.0681 179.9296 179.9712 -0.031 179.9366 -0.0584 -0.0214 179.9836 -179.9948 0.0063 0.0074 -179.9914 -0.0033 -179.9999 179.9916 -0.0049 0.0104 -179.993 -179.9907 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 11641 LenP2D= 37820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.83D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00729 0.01191 0.01250 0.01440 0.01490 0.01561 0.01625 0.01671 0.01683 0.01715 0.01778 0.01802 0.01919 0.01956 0.01965 0.02000 0.02028 0.02061 0.02064 0.02088 0.02101 0.02109 0.02136 0.02149 0.02181 0.02220 0.02260 0.02737 0.03863 0.04751 0.05343 0.06172 0.07815 0.08438 0.14561 0.15448 0.15848 0.15954 0.15990 0.15999 0.16000 0.16000 0.16002 0.16016 0.16058 0.17101 0.17455 0.19278 0.20947 0.22092 0.22144 0.22687 0.23198 0.23511 0.23910 0.24425 0.24762 0.24847 0.24953 0.24986 0.25024 0.25689 0.29620 0.30584 0.31410 0.31516 0.31761 0.32791 0.33879 0.34739 0.34744 0.34789 0.34815 0.34879 0.34925 0.34962 0.35034 0.35105 0.35165 0.36126 0.37694 0.37962 0.38437 0.39292 0.39619 0.40510 0.40915 0.41609 0.42480 0.43520 0.45034 0.45773 0.47399 0.47986 0.49636 0.50160 0.50363 0.51073 0.51822 0.52804 0.56047 RFO step: Lambda=-1.03201836D-07. 1 2 0.00047105 0.00000063 0.00000180 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.66933 2.81184 1.87528 2.82089 1.87615 2.78240 2.65152 2.68667 2.80255 2.58840 2.87434 2.67683 2.79900 2.66615 2.95374 2.08357 2.76113 2.62766 2.62922 2.87599 2.08325 2.06975 2.71028 2.06734 2.68421 2.07072 2.71599 2.07088 2.68532 2.06987 2.74889 2.69661 2.70916 2.07047 2.62400 2.64206 2.07042 2.70158 2.06604 2.06850 1.89445 1.88959 2.18621 1.93651 2.16031 1.84305 2.09435 2.34328 2.03753 2.04600 2.19689 1.86957 2.07108 2.34249 1.91890 1.91500 1.80450 1.98928 1.96085 1.86566 1.88826 2.28666 2.10821 1.88692 2.29242 2.10384 1.92747 1.89038 1.79955 2.03082 1.85582 1.94601 2.08174 2.14701 2.04878 2.08001 2.12543 2.07774 2.09432 2.09514 2.09355 2.09381 2.11682 2.07255 2.06648 2.12362 2.09308 2.10401 2.13943 2.03975 2.07648 2.12622 2.08048 2.12764 2.07708 2.07843 2.04742 2.07055 2.16521 2.11178 2.07416 2.09724 2.06291 2.09842 2.12186 2.10624 2.09987 2.07707 -0.82073 1.38029 -2.91766 1.39066 -0.85189 -2.91582 -3.09315 0.11394 0.02959 -3.04650 0.09028 -3.12648 -3.03014 0.03629 -0.02126 3.12906 3.10182 -0.03105 -0.02611 3.12725 3.03625 -0.09358 0.06722 3.09162 -2.98623 0.03816 1.72421 -0.43408 -2.55963 -1.33489 2.79001 0.66446 -0.01612 -3.13759 3.04262 -0.07885 0.00413 -3.13449 3.13505 -0.00357 0.00500 -3.13882 -3.12497 0.01440 2.55873 -1.56073 0.61822 -1.56405 0.59966 2.77862 0.61324 2.77696 -1.32726 0.01410 -3.13009 -3.13782 0.00118 3.12983 -0.01396 0.00125 3.14064 3.13585 -0.00559 -0.00246 3.13929 1.75782 -1.27312 -0.42487 2.82737 -2.55713 0.69512 -0.00236 3.13920 3.14138 -0.00025 -0.00813 -3.14022 3.11336 -0.01874 0.00133 -3.14004 -3.14041 0.00141 0.01374 -3.13736 -3.12567 0.00642 0.00109 -3.14072 -3.14047 0.00091 -0.00098 3.14081 3.14058 -0.00081 3.14098 -0.00014 -0.00039 -3.14151 -3.14123 0.00033 0.00016 -3.14147 -0.00029 -3.14157 3.14082 -0.00046 0.00042 -3.14148 -3.14114 0.00015 0.00012 0.00003 0.00004 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00005 0.00006 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00011 0.00009 -0.00004 0.00010 -0.00006 0.00001 -0.00005 0.00004 0.00005 0.00008 -0.00012 -0.00002 0.00007 -0.00005 0.00007 -0.00012 0.00006 0.00004 -0.00001 -0.00003 -0.00317 -0.00312 -0.00313 -0.00174 -0.00181 -0.00178 -0.00015 -0.00011 0.00023 0.00027 0.00026 0.00026 -0.00017 -0.00017 -0.00044 -0.00033 -0.00007 0.00004 0.00008 -0.00012 0.00004 -0.00016 -0.00012 -0.00041 -0.00006 -0.00036 -0.00013 -0.00019 -0.00025 -0.00012 -0.00019 -0.00024 0.00017 0.00013 0.00016 0.00013 0.00049 0.00023 0.00035 0.00009 0.00010 -0.00016 0.00024 -0.00001 -0.00023 -0.00010 -0.00035 -0.00018 -0.00006 -0.00031 -0.00013 -0.00001 -0.00026 -0.00035 -0.00012 -0.00017 0.00005 0.00012 0.00006 -0.00010 -0.00016 0.00032 0.00016 0.00003 -0.00013 0.00051 0.00079 0.00020 0.00048 0.00054 0.00082 0.00007 0.00005 0.00012 0.00010 -0.00003 0.00004 0.00000 0.00007 -0.00006 -0.00007 0.00009 0.00009 -0.00010 -0.00017 0.00015 0.00008 0.00001 0.00002 0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.66937 2.81189 1.87541 2.82061 1.87625 2.78232 2.65159 2.68662 2.80256 2.58853 2.87441 2.67677 2.79896 2.66629 2.95390 2.08357 2.76106 2.62780 2.62938 2.87613 2.08328 2.06979 2.71022 2.06734 2.68438 2.07072 2.71587 2.07092 2.68527 2.06989 2.74902 2.69666 2.70918 2.07048 2.62404 2.64214 2.07043 2.70152 2.06608 2.06851 1.89419 1.88955 2.18620 1.93650 2.16033 1.84308 2.09437 2.34323 2.03754 2.04602 2.19686 1.86956 2.07107 2.34250 1.91890 1.91504 1.80440 1.98930 1.96086 1.86568 1.88822 2.28670 2.10821 1.88694 2.29244 2.10380 1.92778 1.89033 1.79962 2.03073 1.85564 1.94597 2.08179 2.14697 2.04874 2.08002 2.12540 2.07777 2.09430 2.09517 2.09354 2.09388 2.11676 2.07255 2.06646 2.12364 2.09308 2.10402 2.13932 2.03984 2.07644 2.12632 2.08042 2.12765 2.07703 2.07847 2.04746 2.07063 2.16509 2.11176 2.07423 2.09719 2.06297 2.09830 2.12191 2.10628 2.09986 2.07704 -0.82390 1.37717 -2.92079 1.38893 -0.85370 -2.91760 -3.09330 0.11383 0.02982 -3.04623 0.09054 -3.12622 -3.03030 0.03612 -0.02170 3.12872 3.10175 -0.03101 -0.02603 3.12713 3.03629 -0.09374 0.06711 3.09120 -2.98629 0.03780 1.72408 -0.43427 -2.55987 -1.33501 2.78982 0.66422 -0.01596 -3.13746 3.04278 -0.07872 0.00462 -3.13426 3.13540 -0.00348 0.00510 -3.13898 -3.12472 0.01439 2.55851 -1.56083 0.61787 -1.56424 0.59961 2.77831 0.61311 2.77696 -1.32752 0.01375 -3.13021 -3.13800 0.00123 3.12995 -0.01390 0.00115 3.14048 3.13617 -0.00543 -0.00242 3.13916 1.75833 -1.27233 -0.42467 2.82785 -2.55659 0.69594 -0.00229 3.13925 3.14150 -0.00014 -0.00816 -3.14018 3.11336 -0.01866 0.00127 -3.14011 -3.14032 0.00149 0.01363 -3.13754 -3.12552 0.00650 0.00111 -3.14070 -3.14044 0.00094 -0.00096 3.14081 3.14058 -0.00084 3.14095 -0.00015 -0.00043 -3.14153 -3.14125 0.00031 0.00017 -3.14146 -0.00027 -3.14157 3.14083 -0.00047 0.00041 -3.14147 -3.14116 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000015 0.004857 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.098803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 20 8 32 11 33 5 6 7 9 12 8 14 10 16 11 24 10 13 15 12 25 26 17 27 19 29 18 28 19 30 18 20 21 31 22 23 34 23 35 36 1.4125 1.488 0.9924 1.4927 0.9928 1.4724 1.4031 1.4217 1.483 1.3697 1.521 1.4165 1.4812 1.4109 1.5631 1.1026 1.4611 1.3905 1.3913 1.5219 1.1024 1.0953 1.4342 1.094 1.4204 1.0958 1.4372 1.0959 1.421 1.0953 1.4546 1.427 1.4336 1.0956 1.3886 1.3981 1.0956 1.4296 1.0933 1.0946 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 5 5 6 4 4 9 4 4 8 4 4 10 2 2 2 6 6 11 5 5 10 7 7 9 3 3 3 8 8 12 5 5 11 9 9 17 6 6 19 10 10 18 7 7 19 13 13 18 15 15 17 14 14 16 1 1 17 18 18 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 6 7 7 9 12 12 8 14 14 10 16 16 6 11 24 11 24 24 10 13 13 9 15 15 8 12 25 12 25 25 11 26 26 17 27 27 19 29 29 18 28 28 19 30 30 18 20 20 17 21 21 16 31 31 17 22 22 23 34 34 23 35 35 22 36 36 108.5437 108.2656 125.2603 110.9536 123.7767 105.5992 119.9973 134.2602 116.7418 117.2269 125.8726 107.1183 118.6643 134.2149 109.945 109.7214 103.3904 113.9774 112.3483 106.8945 108.1892 131.0158 120.7917 108.1126 131.3459 120.5413 110.4361 108.3106 103.1068 116.3573 106.3307 111.4982 119.2747 123.0144 117.3867 119.1757 121.7782 119.046 119.996 120.0425 119.9515 119.9666 121.2848 118.7486 118.4004 121.6746 119.9249 120.5508 122.5802 116.869 118.9738 121.8236 119.2027 121.9045 119.0079 119.0854 117.3085 118.6339 124.0577 120.996 118.8407 120.1633 118.1958 120.2307 121.5735 120.6788 120.314 119.0072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 32 32 32 33 33 33 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 9 9 4 4 4 14 14 14 4 4 8 8 4 4 16 16 4 4 10 10 2 2 2 6 6 6 24 24 24 5 5 13 13 5 5 10 10 7 7 9 9 3 3 8 8 25 25 9 9 27 27 6 6 29 29 10 10 28 28 7 7 30 30 13 13 20 20 13 13 18 18 15 15 17 17 1 1 17 17 18 18 34 34 20 20 35 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 8 8 8 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 11 24 8 12 25 9 12 9 12 8 14 8 14 10 16 10 16 10 13 10 13 11 26 11 26 2 11 24 2 11 24 19 29 19 29 9 15 9 15 19 30 19 30 3 12 25 3 12 25 3 12 25 7 15 7 15 17 27 17 27 18 28 18 28 5 26 5 26 5 26 18 20 18 20 16 31 16 31 17 21 17 21 14 31 14 31 15 21 15 21 1 22 1 22 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 -47.0246 79.0846 -167.1695 79.6792 -48.8096 -167.0643 -177.2244 6.5284 1.6956 -174.5515 5.1726 -179.1338 -173.6141 2.0795 -1.2179 179.2817 177.7212 -1.7792 -1.4959 179.178 173.9645 -5.3617 3.8517 177.1367 -171.0983 2.1867 98.7899 -24.8709 -146.6558 -76.4836 159.8556 38.0707 -0.9238 -179.7707 174.3293 -4.5177 0.2366 -179.5929 179.6251 -0.2045 0.2865 -179.8413 -179.0474 0.8248 146.6046 -89.4234 35.4216 -89.6137 34.3583 159.2033 35.1363 159.1083 -76.0467 0.8078 -179.3408 -179.7841 0.0674 179.3263 -0.7999 0.0716 179.9454 179.6712 -0.3202 -0.1408 179.8679 100.7154 -72.9447 -24.3435 161.9965 -146.5127 39.8272 -0.1351 179.863 179.9876 -0.0143 -0.4657 -179.9215 178.3823 -1.0735 0.0762 -179.911 -179.9323 0.0805 0.787 -179.7576 -179.0875 0.3679 0.0626 -179.9499 -179.9356 0.0519 -0.0563 179.9553 179.9418 -0.0466 179.9647 -0.0083 -0.0224 -179.9954 -179.9792 0.0187 0.009 -179.9931 -0.0166 -179.999 179.956 -0.0263 0.0238 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.21120319999983 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.867786 0.000000 7.704265 3.479043 0.000000 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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 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 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0.000000 8.671435 0.000000 7.713810 3.725510 0.000000 6.566994 3.337308 3.639832 0.000000 5.354789 3.709276 3.338364 1.472385 0.000000 7.868630 2.464068 3.341367 1.403124 2.553816 0.000000 6.479094 4.559360 4.924863 1.421727 2.384622 2.491622 0.000000 8.189496 1.487961 2.510137 2.490573 2.943946 1.521033 3.835999 0.000000 4.237344 5.049092 4.646192 2.354084 1.483046 3.716328 2.382090 4.381354 0.000000 5.110623 5.462566 5.438559 2.335558 2.384773 3.690687 1.481165 4.786159 1.461125 0.000000 7.235109 2.495355 1.492748 2.851883 2.496206 2.586302 4.257640 1.563052 3.948739 4.782840 0.000000 5.726466 3.360850 2.443760 2.461837 1.369720 2.970448 3.662135 2.621367 2.628878 3.738852 1.521906 0.000000 2.847716 6.132679 5.456163 3.725578 2.615258 5.054508 3.702242 5.543995 1.390497 2.479615 4.840384 3.353572 0.000000 8.958418 3.270379 4.482742 2.407061 3.804891 1.416516 2.843033 2.616323 4.724716 4.290263 3.918302 4.377320 6.111340 0.000000 4.916000 6.797972 6.748296 3.704185 3.704059 5.019645 2.617700 6.170866 2.477246 1.391325 6.148645 5.018783 2.879964 5.445780 0.000000 7.772273 5.042995 5.765487 2.436430 3.703803 2.879699 1.410868 4.392513 3.779127 2.664384 5.180092 4.878665 5.059705 2.484028 3.384314 0.000000 2.425097 7.375461 6.790797 4.724649 3.873534 6.117224 4.294782 6.804016 2.436154 2.837642 6.221281 4.760964 1.434220 6.994374 2.491416 5.482858 0.000000 3.739356 7.676268 7.364621 4.729344 4.311106 6.115494 3.884521 7.083515 2.851736 2.449304 6.791083 5.461500 2.508768 6.723567 1.437240 4.799650 1.454649 0.000000 8.904748 4.494422 5.556633 2.768721 4.232482 2.456814 2.432481 3.893333 4.735441 3.882675 5.019344 5.141098 6.100478 1.420425 4.769879 1.421012 6.717190 6.161765 0.000000 1.412546 8.575563 7.832707 6.096545 5.115527 7.474216 5.721633 8.049302 3.759879 4.262894 7.315563 5.809500 2.509462 8.402469 3.770784 6.898541 1.426987 2.455318 8.143769 0.000000 4.211674 9.057993 8.763976 6.095130 5.743945 7.460584 5.119792 8.489257 4.284707 3.770219 8.223524 6.887467 3.807268 7.953824 2.508771 5.828990 2.491234 1.433626 7.238816 2.799128 0.000000 2.408991 9.805001 9.132660 7.189642 6.349624 8.588318 6.611963 9.284257 4.922863 5.131330 8.633825 7.141133 3.798224 9.397233 4.302970 7.642193 2.486709 2.865833 8.973384 1.388559 2.457273 0.000000 3.709661 10.010903 9.542145 7.174321 6.603760 8.568164 6.339738 9.468702 5.121346 4.913914 9.028238 7.601278 4.298458 9.181772 3.785703 7.158478 2.864239 2.464640 8.554191 2.418216 1.398120 1.429616 0.000000 9.144421 2.046845 2.537420 3.370208 3.916126 2.191934 4.636540 1.102578 5.351037 5.692109 2.158814 3.494297 6.516542 2.861675 7.065710 4.992902 7.775838 8.026488 4.250111 9.022111 9.422542 10.256633 10.425543 0.000000 7.669538 2.511433 2.046937 3.824113 3.355804 3.464893 5.233518 2.151154 4.756499 5.701909 1.102411 2.182021 5.495597 4.734987 7.050976 6.149845 6.914028 7.604180 5.921120 7.906616 9.034374 9.260297 9.760232 2.550528 0.000000 5.185085 4.187139 2.892957 3.480364 2.170372 4.065164 4.551597 3.590916 3.005194 4.340286 2.247070 1.095266 3.269451 5.472380 5.479510 5.846474 4.696737 5.650856 6.206214 5.521615 7.029741 6.899759 7.555120 4.383410 2.523743 0.000000 2.501205 6.239224 5.322734 4.292565 2.946005 5.497643 4.556580 5.702469 2.175432 3.484816 4.744210 3.229308 1.093988 6.696086 3.973816 5.954114 2.185715 3.492266 6.873477 2.744817 4.674963 4.131489 4.924147 6.651585 5.229253 2.792825 0.000000 5.879581 7.348376 7.484549 4.254969 4.556444 5.435386 2.944099 6.735922 3.481856 2.172611 6.910286 5.910246 3.975774 5.588009 1.095865 3.241923 3.480131 2.186698 4.660893 4.639560 2.732420 4.932846 4.125071 7.568635 7.850468 6.465724 5.069560 0.000000 9.974316 3.346037 4.803397 3.408834 4.721600 2.182069 3.938492 2.871756 5.756661 5.383751 4.335249 5.086307 7.133648 1.095778 6.537332 3.469411 8.065741 7.818784 2.184611 9.466245 9.045702 10.481964 10.276989 2.742380 5.004008 6.167905 7.654874 6.645220 0.000000 8.040437 6.091583 6.790717 3.445153 4.578320 3.974688 2.193906 5.487158 4.361367 3.021718 6.240581 5.832384 5.501319 3.468804 3.282620 1.095330 5.652007 4.712635 2.184482 7.014991 5.514098 7.574221 6.897138 6.074840 7.217050 6.743573 6.490035 2.790099 4.361669 0.000000 9.896469 5.288598 6.480628 3.864304 5.327548 3.442278 3.423808 4.783046 5.777466 4.813710 6.009905 6.221081 7.123389 2.174263 5.536148 2.175636 7.646549 6.963055 1.095645 9.066721 7.925491 9.813886 9.282226 4.986432 6.878067 7.292261 7.932825 5.243258 2.498900 2.500059 0.000000 8.082296 0.992356 4.219605 3.069575 3.360884 2.547367 4.160091 2.034205 4.538881 4.933426 2.821243 3.227373 5.579700 3.398617 6.207319 4.731794 6.757505 7.040316 4.398147 7.942363 8.391642 9.136754 9.326368 2.870992 2.918726 4.029775 5.733802 6.770549 3.699571 5.724438 5.242119 0.000000 7.383429 4.223649 0.992816 3.297029 3.075098 3.205973 4.415458 2.839071 4.222175 4.891257 2.035431 2.527851 5.066598 4.267202 6.140282 5.244641 6.306832 6.782237 5.156759 7.384329 8.145508 8.627593 8.957519 2.947487 2.869385 3.054714 5.062662 6.837023 4.720352 6.209081 6.080465 4.611992 0.000000 5.307292 9.469301 9.335337 6.436522 6.320328 7.737554 5.285913 8.899808 4.928443 4.116276 8.799882 7.555057 4.688150 8.042514 2.732529 5.738752 3.479854 2.184264 7.158239 3.894746 1.095618 3.451149 2.166675 9.796416 9.663743 7.817236 5.633423 2.497544 9.114370 5.227564 7.714479 8.807939 8.675641 0.000000 2.632525 10.699244 9.932452 8.191759 7.267328 9.583011 7.675568 10.202554 5.883944 6.194553 9.461420 7.951799 4.666085 10.439399 5.396090 8.729023 3.467132 3.959039 10.051548 2.156869 3.453548 1.093300 2.208133 11.175393 10.025298 7.597957 4.810439 6.012514 11.518614 8.667157 10.902116 10.028802 9.456887 4.362932 0.000000 4.586623 11.051897 10.611160 8.187036 7.675740 9.571126 7.275817 10.518674 6.192783 5.890696 10.111405 8.692055 5.392991 10.114608 4.673333 7.988313 3.958774 3.457711 9.401647 3.406335 2.167436 2.181654 1.094602 11.469569 10.851547 8.647885 5.999433 4.829202 11.207702 7.617803 10.063234 10.352803 10.003947 2.501119 2.532984 0.000000 0.5362672 0.1535627 0.1253429 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= 245 247 247 248 248 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 11640 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.96D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1018.62922933762 -1018.69395460737 -0.064725269746 -1018.87071117447 -0.176756567098 -1018.90346875758 -0.032757583109 -1018.91927487586 -0.015806118282 -1018.92304448532 -0.003769609466 -1018.92310510350 -0.000060618174 -1018.92312771791 -0.000022614413 -1018.92313152810 -0.000003810184 -1018.92306227329 0.000069254810 -1018.92306251883 -0.000000245545 -1018.92306262843 -0.000000109602 -1018.92306288767 -0.000000259232 -1018.92306290439 -0.000000016720 -1018.92306290512 -0.000000000736 -1018.92306290524 -0.000000000120 -1018.92306290528 -0.000000000040 -1018.92306291 17 1.015064950957e+03 -5.908101425033e+03 2.109129823490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83252467e-01 1.32793141e+00 -9.42860058e-02 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 9 8 8 6 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 -0.003218967 -0.059502656 0.004796665 -0.023148123 0.002024122 0.026654253 -0.008982703 -0.024138298 -0.025968643 0.012783530 -0.003871078 -0.001462842 0.009907543 0.032409991 0.000800595 -0.005168603 -0.002146921 -0.004209097 0.006884986 -0.018530322 0.002209382 0.000348183 -0.005145455 -0.008214137 -0.016048122 0.014443604 -0.002780244 -0.021256203 -0.013173677 0.001174214 -0.004532318 0.004237375 0.010292160 -0.011664839 -0.023522949 0.005295730 0.019895589 -0.010407951 0.000854053 -0.011230057 -0.006044743 -0.000282139 0.019962559 0.003844894 -0.000254442 -0.000448402 0.011609554 -0.000917984 0.000755412 -0.014310739 0.001237712 -0.001972942 0.020431458 -0.001665623 0.001238178 0.014736042 -0.000748782 -0.006111331 0.040797059 -0.003320814 -0.010632746 0.009002944 -0.000779890 0.009122383 0.007039346 -0.000524629 0.014841767 -0.002133248 0.000222777 0.010441808 -0.002181846 0.002649692 0.002655858 0.010506906 -0.003638515 0.003999618 -0.004532801 -0.000095085 0.001398285 -0.003045657 0.000205137 0.000824611 0.004886370 -0.000356952 -0.003690392 0.000699989 0.000030095 0.002212066 0.004963313 -0.000472278 -0.001870306 0.003043601 -0.000160304 0.005321145 0.002353189 0.005040944 0.004521817 0.004034770 -0.005517972 -0.000000606 0.004132654 -0.000311623 0.000631594 -0.004508606 0.000372864 0.002229726 0.001999764 -0.000154277 0.059502656 0.011737745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.93984154660 -1018.93985482520 -0.000013278602 -1018.93985324418 0.000001581023 -1018.93985551676 -0.000002272580 -1018.93985552500 -0.000000008245 -1018.93985553639 -0.000000011384 -1018.93985553674 -0.000000000349 -1018.93985553677 -0.000000000032 -1018.93985553678 -0.000000000009 -1018.93985554 9 1.013987261170e+03 -5.880398102204e+03 2.095881068809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.281820 -18.769045 -18.766658 -9.998162 -9.963936 -9.963418 -9.939034 -9.938782 -9.935254 -9.932582 -9.932205 -9.928996 -9.927517 -9.927443 -9.926438 -9.925967 -9.925710 -9.924005 -9.923919 -9.922679 -9.921653 -9.921147 -9.921125 -1.109580 -0.938078 -0.926386 -0.834371 -0.808666 -0.773023 -0.751452 -0.729863 -0.718533 -0.689368 -0.679790 -0.671909 -0.653773 -0.607405 -0.596661 -0.573749 -0.563612 -0.550947 -0.534348 -0.506387 -0.492782 -0.485931 -0.470469 -0.456847 -0.446443 -0.443629 -0.434635 -0.423249 -0.416370 -0.406314 -0.404676 -0.402668 -0.398206 -0.393198 -0.387198 -0.375343 -0.365959 -0.361796 -0.350722 -0.347088 -0.342261 -0.330292 -0.318939 -0.314805 -0.312935 -0.306135 -0.291717 -0.286630 -0.282217 -0.271643 -0.258257 -0.243730 -0.228228 -0.221723 -0.211945 -0.199639 -0.106124 -0.093084 -0.059586 -0.036539 -0.021222 -0.004488 0.039520 0.048318 0.050855 0.063388 0.086498 0.088688 0.092006 0.095374 0.105173 0.108819 0.112692 0.123355 0.126396 0.129124 0.130877 0.139246 0.144882 0.152709 0.162597 0.178059 0.182925 0.188684 0.191623 0.194546 0.204483 0.205630 0.220289 0.226739 0.231397 0.234737 0.243605 0.246788 0.253214 0.262493 0.266357 0.272310 0.277998 0.288658 0.290973 0.294608 0.299729 0.308152 0.313685 0.321727 0.322894 0.324450 0.334170 0.341079 0.342745 0.346425 0.351006 0.355526 0.360713 0.364460 0.367425 0.370193 0.373284 0.376660 0.380145 0.389416 0.394786 0.395159 0.400494 0.403594 0.415096 0.416693 0.419879 0.431025 0.433618 0.438129 0.448519 0.457398 0.471147 0.487934 0.493459 0.505606 0.510912 0.527780 0.536584 0.537085 0.543076 0.556604 0.562520 0.573052 0.578294 0.589080 0.602671 0.610791 0.619655 0.624466 0.641420 0.643997 0.662546 0.667728 0.674143 0.689057 0.704936 0.716558 0.728403 0.750655 0.776892 0.796729 0.804825 0.815984 0.830454 0.850331 0.876504 0.899051 0.905714 0.915154 0.918682 0.925419 0.930729 0.938542 0.959538 0.962826 0.977809 0.984180 0.997290 1.002236 1.020391 1.025468 1.046628 1.049641 1.064760 1.078483 1.115719 1.126947 1.135749 1.147750 1.155653 1.170929 1.175281 1.201303 1.211150 1.232535 1.245136 1.268230 1.277636 1.283833 1.389279 1.397883 1.413901 1.423990 1.445228 1.679227 1.720047 1.925599 22.229460 22.395113 22.482055 22.512515 22.533221 22.558028 22.580043 22.592300 22.613744 22.626589 22.651172 22.661605 22.692266 22.708954 22.724730 22.744898 22.757141 22.780176 22.801672 22.818569 41.496507 41.510263 52.983930 37.167910 29.118502 29.118342 15.955734 15.959228 15.958385 15.953290 15.953433 15.952141 15.952314 15.951803 15.951741 15.952503 15.955742 15.953081 15.954473 15.954243 15.954688 15.953048 15.956034 15.949339 15.954252 15.954940 3.670062 2.431765 2.584880 1.494082 1.541236 1.536414 1.597688 1.598629 1.705923 1.660965 1.727010 1.699722 1.728953 1.509185 1.614364 1.572337 1.550561 1.719183 1.505297 1.612526 1.511324 1.542808 1.323270 1.683763 1.656942 1.409507 1.683857 1.316699 1.568009 1.402043 1.349437 1.746185 1.466640 1.493722 1.422587 1.275235 1.502695 1.479041 1.585549 1.848075 1.548589 1.753866 1.927331 1.341869 1.689642 1.591712 1.549997 1.721921 1.880619 1.222306 1.646973 1.944839 1.448533 1.599987 1.887800 1.424310 1.479416 1.438328 1.576591 1.552342 1.554589 1.594092 2.586046 1.662958 1.442208 1.758748 1.213418 1.223949 1.263351 1.762281 1.290584 1.815688 1.290285 1.369079 1.373515 1.761295 1.253672 1.669788 1.378868 1.642396 1.599227 1.498850 1.543382 1.669948 1.636052 1.520207 1.468911 1.482095 1.638683 1.625942 1.398769 1.402856 1.278591 1.273548 1.335252 1.436864 1.317302 1.579138 1.444640 1.501956 1.533552 1.837878 1.633897 1.866202 1.742679 1.817432 1.570907 1.499855 1.794778 1.936590 1.690426 2.029505 1.839260 1.777546 1.670826 1.501041 1.916928 1.740295 1.680512 1.852681 1.946678 1.787093 2.005908 2.434322 1.675139 2.224649 1.893592 2.018788 1.851299 2.228644 1.861797 1.768272 2.085233 1.747504 2.226918 1.865281 2.232886 1.901934 1.822660 1.919057 2.161548 2.420814 1.672091 2.272139 1.955082 1.755001 2.106037 2.111074 2.007938 3.238343 2.923444 2.548832 2.466593 2.342733 2.811284 2.532528 3.291703 2.570875 2.472440 2.385971 2.425163 2.527357 2.427465 2.375416 2.556804 2.609951 2.259040 2.542293 2.761410 3.186359 3.320623 2.828933 2.912921 2.738238 2.874153 2.958235 2.746821 2.757809 2.921757 2.933210 2.954353 2.912901 2.624445 2.946689 2.781728 2.963558 2.766694 2.962386 2.965671 2.769700 2.831323 2.707470 2.756936 2.874001 3.045047 2.908136 2.906469 2.890926 2.982164 3.104634 3.037519 2.956410 2.962471 2.998166 2.898464 2.886436 2.998645 4.914100 4.915522 6.421204 57.412688 57.408910 57.408466 57.413835 57.404436 57.407181 57.409860 57.408426 57.403008 57.404287 57.395208 57.404592 57.404810 57.399029 57.397941 57.399634 57.381718 57.408212 57.383804 57.386491 105.849173 105.847748 135.434767 1.013987261170D+03 PT3258.100S 2017-10-17T15:58:23.000+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 F O O C 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 -0.168199 -0.423223 -0.416836 -0.442314 0.312009 0.373387 0.238522 -0.276286 0.266687 0.316624 -0.168523 -0.477384 -0.633625 -0.399168 -0.701182 -0.431834 0.145448 0.511538 -0.225001 0.195568 -0.485362 -0.417283 -0.195613 0.259594 0.248822 0.277727 0.282901 0.263209 0.258421 0.254750 0.231061 0.340533 0.342705 0.248000 0.259054 0.235272 0.00000 -9.96342 -9.93903 -9.93878 -9.93525 -9.93258 -9.93221 -9.92900 -9.92752 -9.92744 -9.92644 -9.92597 -9.92571 -9.92401 -9.92392 -9.92268 -9.92165 -9.92115 -9.92113 -1.10958 -0.93808 -0.92639 -0.83437 -0.80867 -0.77302 -0.75145 -0.72986 -0.71853 -0.68937 -0.67979 -0.67191 -0.65377 -0.60741 -0.59666 -0.57375 -0.56361 -0.55095 -0.53435 -0.50639 -0.49278 -0.48593 -0.47047 -0.45685 -0.44644 -0.44363 -0.43464 -0.42325 -0.41637 -0.40631 -0.40468 -0.40267 -0.39821 -0.39320 -0.38720 -0.37534 -0.36596 -0.36180 -0.35072 -0.34709 -0.34226 -0.33029 -0.31894 -0.31481 -0.31294 -0.30613 -0.29172 -0.28663 -0.28222 -0.27164 -0.25826 -0.24373 -0.22823 -0.22172 -0.21194 -0.19964 -0.10612 -0.09308 -0.05959 -0.03654 -0.02122 -0.00449 0.03952 0.04832 0.05086 0.06339 0.08650 0.08869 0.09201 0.09537 0.10517 0.10882 0.11269 0.12336 0.12640 0.12912 0.13088 0.13925 0.14488 0.15271 0.16260 0.17806 0.18292 0.18868 0.19162 0.19455 0.20448 0.20563 0.22029 0.22674 0.23140 0.23474 0.24360 0.24679 0.25321 0.26249 0.26636 0.27231 0.27800 0.28866 0.29097 0.29461 0.29973 0.30815 0.31368 0.32173 0.32289 0.32445 0.33417 0.34108 0.34275 0.34642 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-0.01628 0.03965 -0.02936 -0.06106 -0.02195 0.02341 0.00298 0.00012 -0.04913 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13098 0.86133 1.02530 0.91698 1.42631 1.09937 1.39107 0.50103 0.34613 0.50490 1.13240 0.85939 0.95057 0.91397 1.13210 1.33441 0.95437 0.37510 0.53660 0.24200 1.13242 0.85939 0.95213 0.91260 1.24106 1.22298 0.95168 0.46933 0.45179 0.23489 1.17429 0.81358 0.74638 0.50409 0.93943 0.90997 0.78064 -0.03523 0.30418 0.23452 1.17436 0.81369 0.75622 0.39596 0.90309 0.93514 0.76924 -0.13245 -0.11261 0.22868 1.17433 0.81379 0.75166 0.41639 0.91889 0.91112 0.77791 -0.21863 -0.13928 0.22110 1.17432 0.81370 0.75270 0.43478 0.90455 0.93277 0.77904 -0.13661 -0.09882 0.21137 1.17445 0.81392 0.73733 0.64595 0.94070 0.88569 0.72323 0.22566 0.07016 0.07486 1.17433 0.81368 0.74848 0.48670 0.91906 0.90785 0.78208 -0.10488 -0.19576 0.21581 1.17435 0.81368 0.75091 0.46222 0.92421 0.90622 0.77420 -0.09662 -0.20132 0.21391 1.17448 0.81397 0.74367 0.59964 0.88985 0.92312 0.72888 0.06132 0.15257 0.09232 1.17439 0.81398 0.74655 0.58454 0.89558 0.94998 0.74638 0.13066 0.15316 0.24507 1.17432 0.81390 0.74470 0.61176 0.91278 0.95702 0.75770 0.19104 0.23005 0.22857 1.17439 0.81402 0.75248 0.57551 0.94533 0.90972 0.75317 0.20174 0.05114 0.23327 1.17432 0.81389 0.74370 0.61148 0.91768 0.94076 0.77046 0.22171 0.23944 0.24703 1.17436 0.81402 0.74947 0.57202 0.92062 0.93414 0.76101 0.12997 0.12763 0.23873 1.17429 0.81383 0.74995 0.44511 0.91417 0.91076 0.80287 -0.04026 -0.19593 0.22976 1.17436 0.81382 0.75509 0.43524 0.92995 0.89987 0.77090 -0.10283 -0.39537 0.20053 1.17442 0.81412 0.75560 0.51942 0.91190 0.93307 0.75330 -0.01990 0.13269 0.24724 1.17451 0.81377 0.77775 0.34568 0.98100 0.67036 0.83794 0.00000 0.03324 0.19750 1.17435 0.81402 0.74999 0.56359 0.91123 0.93876 0.77077 0.10711 0.20231 0.24897 1.17433 0.81412 0.74877 0.55965 0.92973 0.91903 0.78738 0.13239 0.07712 0.25339 1.17441 0.81413 0.75492 0.52791 0.94509 0.90447 0.75482 0.10227 -0.01790 0.24135 0.51290 0.21945 0.51283 0.22706 0.51328 0.21721 0.51244 0.20374 0.51526 0.22640 0.51398 0.23544 0.51577 0.23436 0.51531 0.25639 0.48706 0.17035 0.48665 0.16854 0.51560 0.23783 0.50927 0.23237 0.51489 0.25042 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 F O O C 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 -0.203396 -0.430903 -0.428262 -0.371868 0.268669 0.372721 0.232184 -0.291925 0.252655 0.278237 -0.179802 -0.440294 -0.621822 -0.410770 -0.680466 -0.421983 0.195451 0.518452 -0.221875 0.168262 -0.481115 -0.395883 -0.201468 0.267653 0.260113 0.269515 0.283817 0.258343 0.250575 0.249874 0.228301 0.342591 0.344810 0.246565 0.258356 0.234690 0.00000 1.01605712e+00 1.50566226e+00 -1.44626185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5826 3.8270 -0.3676 4.6315 -132.4107 -126.6431 -135.8481 -3.3601 1.7753 -3.5534 -0.7767 4.9909 -4.2141 -3.3601 1.7753 -3.5534 177.3144 74.0790 -4.9387 14.9136 95.9285 -26.3463 4.9541 0.6262 5.1094 8.9781 -7719.9350 -2147.6679 -327.8236 -226.1613 154.2889 -99.6769 -40.2992 10.3418 51.3970 -1797.2543 -1586.8864 -485.6069 -22.5289 -53.9775 -45.3201 0 -1018.9398555 6.026E-9 3.367E-5 -0.5774869,3.7105755,-3.1330886,-2.4981152,1.3199073,-2.6418389 C01 [X(C20H13F1O2)] 1.0160571 1.5056623 -0.1446262 @ -0.000002091 -0.000115597 0.000012402 -0.000079471 0.000027797 0.000008024 0.000016806 -0.000044928 0.000058087 0.000034144 -0.000010436 0.000018638 0.000008810 0.000074207 -0.000016032 -0.000011706 0.000021445 -0.000004651 0.000024766 -0.000046039 -0.000018354 0.000003396 0.000031936 -0.000006557 -0.000042311 0.000039002 -0.000009694 -0.000077669 -0.000043703 0.000027118 -0.000004337 -0.000030527 -0.000062040 -0.000009792 -0.000039157 0.000011472 0.000078932 -0.000014072 0.000003858 -0.000034217 -0.000053643 0.000014145 0.000094505 -0.000020743 0.000009157 -0.000040283 0.000030317 -0.000019327 -0.000025737 -0.000060596 0.000004889 -0.000034627 0.000102351 -0.000014022 0.000056555 0.000034786 -0.000007241 -0.000000856 0.000104239 -0.000009785 -0.000023174 -0.000000692 -0.000002742 0.000009255 0.000043855 -0.000004890 0.000012769 -0.000032841 0.000004274 0.000001216 -0.000017306 0.000003217 -0.000012388 0.000010307 0.000014130 0.000005447 -0.000006549 -0.000010710 -0.000002687 -0.000000923 0.000002587 -0.000008071 0.000009125 -0.000003967 0.000000436 0.000000164 0.000000511 0.000001965 0.000004283 0.000001917 -0.000007000 0.000000481 0.000000877 0.000054073 -0.000023741 0.000013040 0.000004085 0.000034891 -0.000016550 0.000006688 0.000003721 -0.000002020 0.000001669 -0.000015042 0.000001870 0.000000900 0.000003628 -0.000001633 291.21120319999983 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000189386 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6729.inp" -scrdir="/scratch/" chk=000189386-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189386 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 19 16 16 12 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 18.9984033 15.9949146 15.9949146 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 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 0 0 0 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 (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| 0.000108 0.000037 0.011423 0.002793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.967197e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.5898711578 256 604 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 291.21120319999983 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.671435 0.000000 7.713810 3.725510 0.000000 6.566995 3.337308 3.639832 0.000000 5.354789 3.709276 3.338364 1.472385 0.000000 7.868630 2.464068 3.341367 1.403124 2.553816 0.000000 6.479094 4.559361 4.924864 1.421727 2.384623 2.491623 0.000000 8.189496 1.487960 2.510137 2.490574 2.943946 1.521034 3.836000 0.000000 4.237344 5.049091 4.646192 2.354085 1.483046 3.716327 2.382090 4.381354 0.000000 5.110622 5.462567 5.438560 2.335559 2.384774 3.690687 1.481165 4.786159 1.461125 0.000000 7.235110 2.495355 1.492747 2.851884 2.496206 2.586303 4.257641 1.563052 3.948739 4.782841 0.000000 5.726466 3.360850 2.443760 2.461837 1.369719 2.970448 3.662136 2.621367 2.628877 3.738852 1.521907 0.000000 2.847716 6.132679 5.456163 3.725578 2.615258 5.054507 3.702242 5.543995 1.390497 2.479614 4.840384 3.353572 0.000000 8.958418 3.270379 4.482742 2.407061 3.804891 1.416516 2.843034 2.616324 4.724716 4.290264 3.918302 4.377320 6.111340 0.000000 4.916001 6.797972 6.748296 3.704184 3.704059 5.019644 2.617699 6.170866 2.477246 1.391325 6.148645 5.018782 2.879965 5.445779 0.000000 7.772273 5.042995 5.765487 2.436430 3.703803 2.879699 1.410868 4.392513 3.779127 2.664385 5.180093 4.878665 5.059705 2.484028 3.384314 0.000000 2.425096 7.375461 6.790797 4.724649 3.873534 6.117224 4.294783 6.804017 2.436155 2.837642 6.221281 4.760963 1.434220 6.994374 2.491417 5.482858 0.000000 3.739356 7.676269 7.364622 4.729345 4.311106 6.115495 3.884520 7.083516 2.851737 2.449304 6.791083 5.461499 2.508769 6.723568 1.437241 4.799651 1.454649 0.000000 8.904747 4.494422 5.556634 2.768720 4.232482 2.456814 2.432481 3.893334 4.735441 3.882675 5.019345 5.141098 6.100478 1.420425 4.769878 1.421011 6.717190 6.161765 0.000000 1.412546 8.575563 7.832707 6.096546 5.115528 7.474217 5.721633 8.049302 3.759880 4.262894 7.315564 5.809500 2.509463 8.402469 3.770785 6.898541 1.426987 2.455318 8.143769 0.000000 4.211674 9.057993 8.763976 6.095130 5.743945 7.460585 5.119792 8.489257 4.284707 3.770218 8.223525 6.887466 3.807269 7.953825 2.508772 5.828991 2.491234 1.433626 7.238816 2.799128 0.000000 2.408991 9.805001 9.132660 7.189642 6.349624 8.588318 6.611962 9.284257 4.922863 5.131330 8.633825 7.141133 3.798224 9.397233 4.302970 7.642192 2.486709 2.865832 8.973383 1.388559 2.457272 0.000000 3.709662 10.010904 9.542145 7.174321 6.603760 8.568164 6.339737 9.468703 5.121347 4.913914 9.028238 7.601278 4.298459 9.181773 3.785704 7.158478 2.864240 2.464640 8.554191 2.418216 1.398120 1.429615 0.000000 9.144421 2.046846 2.537420 3.370208 3.916125 2.191934 4.636540 1.102577 5.351037 5.692109 2.158814 3.494297 6.516542 2.861674 7.065709 4.992902 7.775838 8.026488 4.250111 9.022111 9.422542 10.256633 10.425543 0.000000 7.669538 2.511433 2.046937 3.824113 3.355804 3.464893 5.233519 2.151154 4.756499 5.701909 1.102411 2.182021 5.495596 4.734987 7.050976 6.149845 6.914028 7.604180 5.921121 7.906616 9.034374 9.260297 9.760232 2.550529 0.000000 5.185086 4.187139 2.892956 3.480365 2.170372 4.065164 4.551597 3.590916 3.005194 4.340286 2.247070 1.095266 3.269451 5.472380 5.479511 5.846475 4.696738 5.650856 6.206215 5.521615 7.029742 6.899760 7.555121 4.383410 2.523742 0.000000 2.501205 6.239224 5.322734 4.292565 2.946004 5.497643 4.556580 5.702469 2.175432 3.484816 4.744210 3.229308 1.093988 6.696086 3.973816 5.954113 2.185715 3.492266 6.873476 2.744817 4.674963 4.131489 4.924147 6.651585 5.229253 2.792825 0.000000 5.879582 7.348377 7.484549 4.254968 4.556444 5.435386 2.944099 6.735923 3.481856 2.172612 6.910286 5.910246 3.975775 5.588008 1.095865 3.241922 3.480132 2.186699 4.660892 4.639561 2.732421 4.932846 4.125072 7.568634 7.850469 6.465724 5.069560 0.000000 9.974316 3.346037 4.803397 3.408833 4.721600 2.182069 3.938493 2.871756 5.756661 5.383752 4.335249 5.086307 7.133647 1.095778 6.537332 3.469412 8.065741 7.818785 2.184611 9.466246 9.045703 10.481964 10.276989 2.742380 5.004008 6.167905 7.654874 6.645220 0.000000 8.040437 6.091583 6.790717 3.445152 4.578320 3.974688 2.193905 5.487158 4.361367 3.021718 6.240581 5.832383 5.501318 3.468804 3.282620 1.095329 5.652007 4.712635 2.184481 7.014991 5.514098 7.574220 6.897138 6.074839 7.217050 6.743573 6.490034 2.790098 4.361669 0.000000 9.896469 5.288598 6.480628 3.864303 5.327548 3.442278 3.423807 4.783047 5.777466 4.813711 6.009905 6.221080 7.123389 2.174263 5.536147 2.175636 7.646549 6.963055 1.095644 9.066721 7.925491 9.813886 9.282226 4.986432 6.878068 7.292261 7.932825 5.243258 2.498901 2.500059 0.000000 8.082296 0.992356 4.219605 3.069575 3.360884 2.547367 4.160092 2.034205 4.538881 4.933426 2.821243 3.227373 5.579700 3.398618 6.207319 4.731795 6.757505 7.040317 4.398147 7.942364 8.391643 9.136754 9.326369 2.870993 2.918726 4.029775 5.733802 6.770549 3.699571 5.724438 5.242119 0.000000 7.383429 4.223650 0.992817 3.297029 3.075097 3.205973 4.415458 2.839071 4.222175 4.891257 2.035432 2.527852 5.066598 4.267202 6.140281 5.244641 6.306831 6.782237 5.156760 7.384330 8.145508 8.627593 8.957519 2.947487 2.869386 3.054714 5.062662 6.837023 4.720352 6.209080 6.080465 4.611993 0.000000 5.307292 9.469301 9.335337 6.436522 6.320328 7.737554 5.285912 8.899808 4.928443 4.116275 8.799883 7.555056 4.688150 8.042514 2.732529 5.738752 3.479854 2.184263 7.158238 3.894746 1.095619 3.451148 2.166674 9.796415 9.663742 7.817236 5.633422 2.497545 9.114370 5.227564 7.714479 8.807939 8.675641 0.000000 2.632525 10.699245 9.932453 8.191760 7.267329 9.583011 7.675568 10.202555 5.883945 6.194553 9.461420 7.951799 4.666086 10.439400 5.396091 8.729023 3.467132 3.959039 10.051549 2.156870 3.453548 1.093300 2.208133 11.175393 10.025298 7.597957 4.810440 6.012515 11.518615 8.667157 10.902117 10.028802 9.456887 4.362932 0.000000 4.586622 11.051897 10.611160 8.187036 7.675739 9.571125 7.275816 10.518674 6.192783 5.890695 10.111404 8.692054 5.392991 10.114607 4.673333 7.988313 3.958774 3.457711 9.401646 3.406334 2.167435 2.181654 1.094601 11.469568 10.851547 8.647885 5.999432 4.829202 11.207701 7.617802 10.063234 10.352803 10.003946 2.501119 2.532984 0.000000 C20H13FO2 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 0 291.21120319999983 AuxInfo=1/0/N:23,19,21,16,14,22,15,13,12,18,7,6,17,10,9,5,20,11,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:36FOOC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s7s9;s3s8;s5s11;s9;s6;s10;s7;s13;s15s17;s14s16;s1s17;s18;s20;s21s22;s8;s11;s12;s13;s15;s14;s16;s19;s2;s3;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5362671 0.1535627 0.1253429 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 11640 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.96D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1018.67265775760 -1018.76530570798 -0.092647950374 -1018.88658731095 -0.121281602970 -1018.91943698721 -0.032849676261 -1018.93537336800 -0.015936380793 -1018.93968710539 -0.004313737393 -1018.93978074991 -0.000093644515 -1018.93980487470 -0.000024124795 -1018.93981050699 -0.000005632284 -1018.93983724277 -0.000026735779 -1018.93983735905 -0.000000116285 -1018.93983764065 -0.000000281601 -1018.93983778380 -0.000000143146 -1018.93983780910 -0.000000025302 -1018.93983781037 -0.000000001265 -1018.93983781044 -0.000000000070 -1018.93983781044 0.000000000000 -1018.93983781046 -0.000000000019 -1018.93983781 18 1.013987359321e+03 -5.880398176200e+03 2.095881107911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587853. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.42D+03 1.77D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.72D+02 1.74D+00. 108 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.46D+00 9.14D-02. 108 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.58D-04 7.38D-03. 94 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.07D-07 3.02D-05. 15 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.35D-11 5.09D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 7.11D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.139 6.438 248.082 3.182 -5.506 104.418 832.281 46.718 585.571 9.522 -17.511 174.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3638.200S 2017-10-17T16:13:41.000+02:00 -24.28182 -18.76905 -18.76666 -9.99816 -9.96394 -9.96342 -9.93903 -9.93878 -9.93525 -9.93258 -9.93220 -9.92900 -9.92752 -9.92744 -9.92644 -9.92597 -9.92571 -9.92400 -9.92392 -9.92268 -9.92165 -9.92115 -9.92113 -1.10958 -0.93808 -0.92639 -0.83437 -0.80867 -0.77302 -0.75145 -0.72986 -0.71853 -0.68937 -0.67979 -0.67191 -0.65377 -0.60740 -0.59666 -0.57375 -0.56361 -0.55095 -0.53435 -0.50639 -0.49278 -0.48593 -0.47047 -0.45685 -0.44644 -0.44363 -0.43463 -0.42325 -0.41637 -0.40631 -0.40468 -0.40267 -0.39821 -0.39320 -0.38720 -0.37534 -0.36596 -0.36180 -0.35072 -0.34709 -0.34226 -0.33029 -0.31894 -0.31480 -0.31293 -0.30613 -0.29172 -0.28663 -0.28222 -0.27164 -0.25826 -0.24373 -0.22823 -0.22172 -0.21195 -0.19964 -0.10612 -0.09308 -0.05959 -0.03654 -0.02122 -0.00449 0.03952 0.04832 0.05086 0.06339 0.08650 0.08869 0.09201 0.09538 0.10518 0.10882 0.11269 0.12336 0.12639 0.12912 0.13088 0.13924 0.14488 0.15271 0.16260 0.17806 0.18292 0.18869 0.19163 0.19455 0.20448 0.20564 0.22029 0.22675 0.23138 0.23476 0.24363 0.24678 0.25322 0.26249 0.26637 0.27231 0.27800 0.28866 0.29098 0.29461 0.29972 0.30815 0.31368 0.32172 0.32288 0.32446 0.33418 0.34108 0.34275 0.34642 0.35101 0.35554 0.36072 0.36449 0.36743 0.37020 0.37330 0.37667 0.38016 0.38942 0.39479 0.39516 0.40051 0.40359 0.41509 0.41670 0.41989 0.43102 0.43363 0.43813 0.44852 0.45739 0.47114 0.48793 0.49345 0.50560 0.51090 0.52779 0.53658 0.53709 0.54306 0.55660 0.56252 0.57306 0.57830 0.58907 0.60267 0.61079 0.61966 0.62446 0.64142 0.64400 0.66254 0.66772 0.67414 0.68905 0.70493 0.71655 0.72843 0.75065 0.77689 0.79671 0.80482 0.81597 0.83048 0.85034 0.87650 0.89905 0.90572 0.91515 0.91867 0.92542 0.93072 0.93854 0.95953 0.96282 0.97782 0.98418 0.99730 1.00224 1.02039 1.02546 1.04667 1.04964 1.06476 1.07849 1.11576 1.12694 1.13576 1.14775 1.15564 1.17090 1.17527 1.20130 1.21115 1.23254 1.24514 1.26820 1.27765 1.28382 1.38928 1.39788 1.41390 1.42398 1.44522 1.67922 1.72005 1.92560 22.22946 22.39512 22.48206 22.51252 22.53322 22.55803 22.58004 22.59230 22.61375 22.62659 22.65117 22.66161 22.69227 22.70896 22.72473 22.74490 22.75714 22.78018 22.80168 22.81857 41.49650 41.51026 52.98393 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 F O O C 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 -0.203406 -0.430910 -0.428249 -0.371705 0.268746 0.372581 0.232102 -0.291861 0.252579 0.278217 -0.179888 -0.440351 -0.621820 -0.410764 -0.680449 -0.421946 0.195556 0.518364 -0.221855 0.168307 -0.481098 -0.395899 -0.201466 0.267652 0.260128 0.269532 0.283805 0.258336 0.250586 0.249868 0.228297 0.342586 0.344812 0.246562 0.258360 0.234691 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 F O O C C C C C C C C C C C C C C C C C C C C -0.203406 -0.088325 -0.083437 -0.371705 0.268746 0.372581 0.232102 -0.024209 0.252579 0.278217 0.080240 -0.170819 -0.338015 -0.160178 -0.422113 -0.172078 0.195556 0.518364 0.006442 0.168307 -0.234535 -0.137539 0.033225 0.00000 1.03468416e+00 1.49701860e+00 -9.14841455e-02 4.14138909e+02 6.43771978e+00 2.48082357e+02 3.18170211e+00 -5.50592752e+00 1.04417621e+02 -3.6123 -0.0006 -0.0005 -0.0004 5.1157 7.0774 47.2585 52.9462 69.7106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2553 52.9351 69.7099 105.5173 111.1040 154.1235 170.1033 188.2033 216.3365 221.8546 269.6522 277.2807 296.9640 306.3467 322.9912 336.3982 385.6331 421.8907 433.4831 439.9423 457.2688 479.8923 489.0988 503.1422 540.5842 544.3081 559.6192 579.1105 583.9091 605.3882 631.6551 663.0183 677.6371 701.4607 740.5457 766.3235 772.4955 783.0439 803.5101 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