Gaussian 09 GINC-KIMIK2022 CBGUSER 000243840 EM64L-G09RevD.01 20-Jan-2018 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 353.52536099999975 0 1 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27340.inp" -scrdir="/scratch/" chk=000243840.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 000243840 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 35 35 31 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 34.9688527 34.9688527 34.9688527 30.9737634 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 3 3 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 8 9 10 5 6 7 8 11 9 12 10 13 14 15 16 17 23 18 24 19 25 20 26 21 27 22 28 20 29 21 30 22 31 32 33 34 1.7361 1.7366 1.7352 1.8874 1.8824 1.8855 1.3971 1.4011 1.3977 1.4016 1.3963 1.4019 1.4028 1.4022 1.4038 1.3986 1.0944 1.3986 1.0941 1.3979 1.0939 1.3953 1.0908 1.3953 1.0907 1.3946 1.0907 1.398 1.089 1.3979 1.0892 1.3987 1.0889 1.0897 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 4 4 10 1 1 5 2 2 6 3 3 7 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 8 11 11 9 12 12 10 13 13 5 14 14 6 15 15 7 16 16 17 23 23 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 20 29 29 21 30 30 22 31 31 17 32 32 18 33 33 19 34 34 104.4346 102.8236 104.7881 123.1898 118.371 118.276 124.0841 117.4097 118.1532 122.6641 118.8851 118.3778 123.9349 114.6466 121.4072 123.7869 114.6901 121.5124 124.0831 114.6119 121.2976 120.8855 121.4884 117.626 120.8961 121.6107 117.493 120.8521 121.4527 117.6951 119.5664 120.2524 120.1804 119.5625 120.244 120.1927 119.5997 120.1979 120.2018 120.1182 119.8639 120.0175 120.192 119.7936 120.0139 120.0867 119.8941 120.0184 119.744 119.9701 120.2859 119.6832 120.0002 120.3166 119.7783 119.9819 120.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 5 5 2 2 6 6 3 3 7 7 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 1 14 1 14 17 23 17 23 2 15 2 15 18 24 18 24 3 16 3 16 19 25 19 25 20 26 20 26 21 27 21 27 22 28 22 28 20 29 20 29 21 30 21 30 22 31 22 31 17 32 17 32 18 33 18 33 19 34 19 34 14 32 14 32 15 33 15 33 16 34 16 34 -85.1817 99.5471 165.6164 -9.6549 -165.6364 21.3271 -57.879 129.0845 -86.4682 96.6921 164.5964 -12.2432 6.4596 -174.8266 -178.2649 0.4489 175.0842 -4.8169 -0.4228 179.6761 8.2731 -172.9776 -178.7384 0.011 173.4625 -6.3923 0.0018 -179.8531 5.0173 -176.0255 -178.1278 0.8294 176.0791 -4.0352 -0.8971 178.9886 178.772 -1.5472 -0.0539 179.6269 178.979 -1.3352 0.123 179.8088 178.9382 -1.3421 -0.1118 179.6079 0.0039 -179.7725 179.9087 0.1323 -0.149 -179.877 179.7116 -0.0164 0.2508 -179.4432 -179.6391 0.6669 -0.3751 179.6141 179.9439 -0.0669 -0.2683 179.656 -179.9543 -0.03 -0.5539 179.4939 179.7264 -0.2258 0.4006 -179.5886 -179.8234 0.1874 0.2825 -179.6415 -179.9901 0.0859 0.486 -179.5619 -179.8204 0.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72884 LenC2= 12723 LenP2D= 38518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.79D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.00508 0.01102 0.01559 0.01633 0.01714 0.01928 0.01986 0.02081 0.02087 0.02088 0.02094 0.02095 0.02095 0.02102 0.02103 0.02107 0.02111 0.02112 0.02116 0.02117 0.02121 0.02129 0.02133 0.02135 0.02136 0.02229 0.02466 0.02564 0.02604 0.08621 0.14936 0.15490 0.15911 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16023 0.16434 0.17947 0.19074 0.20114 0.20914 0.21731 0.21955 0.21999 0.22070 0.22295 0.22497 0.22590 0.23575 0.24476 0.24533 0.24701 0.24996 0.25378 0.25962 0.29010 0.30454 0.31381 0.31878 0.34330 0.34424 0.34600 0.34726 0.34731 0.34835 0.34852 0.34864 0.34886 0.34916 0.34935 0.34970 0.41220 0.41501 0.41592 0.42035 0.42265 0.42509 0.43638 0.45325 0.45461 0.45491 0.45696 0.45756 0.45811 0.46123 0.46150 0.46219 0.46410 0.52253 RFO step: Lambda=-4.00477290D-08. 1 2 0.00072113 0.00000023 0.00000013 0.00000003 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 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 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 3.45990 3.45997 3.45992 3.58777 3.58760 3.58685 2.67525 2.68266 2.67531 2.68290 2.67529 2.68284 2.66142 2.66135 2.66113 2.66928 2.06885 2.66931 2.06873 2.66928 2.06878 2.67048 2.06718 2.67052 2.06710 2.67062 2.06709 2.67018 2.06941 2.67025 2.06940 2.67016 2.06941 2.06958 2.06958 2.06960 1.74910 1.74978 1.75133 2.09228 2.14960 2.03872 2.09253 2.14907 2.03873 2.09256 2.14923 2.03871 2.08956 2.04756 2.14596 2.08917 2.04780 2.14611 2.08946 2.04764 2.14598 2.11976 2.07682 2.08660 2.11956 2.07702 2.08660 2.11972 2.07651 2.08696 2.07513 2.09430 2.11374 2.07498 2.09445 2.11375 2.07518 2.09437 2.11364 2.09600 2.08870 2.09849 2.09610 2.08873 2.09835 2.09598 2.08861 2.09860 2.09078 2.08702 2.10539 2.09085 2.08702 2.10532 2.09077 2.08711 2.10530 -1.48977 1.73157 3.00284 -0.05901 3.00724 -0.05055 -1.48663 1.73876 -1.47574 1.74699 3.01869 -0.04177 0.09151 -3.06597 -3.12487 0.00084 3.05927 -0.07846 -0.00486 3.14060 0.09778 -3.05958 -3.12243 0.00340 3.05304 -0.08491 -0.00716 3.13807 0.09299 -3.06463 -3.12472 0.00086 3.05755 -0.08106 -0.00524 3.13934 3.13101 -0.01425 0.00495 -3.14031 3.13025 -0.01547 0.00407 3.14153 3.13115 -0.01397 0.00522 -3.13991 0.00307 -3.13759 3.14077 0.00011 0.00345 -3.13733 3.14139 0.00060 0.00351 -3.13735 -3.14109 0.00124 -0.00676 3.13411 3.13854 -0.00378 -0.00794 3.13343 3.13784 -0.00398 -0.00697 3.13397 3.13819 -0.00405 0.00291 -3.13795 -3.13962 0.00271 0.00432 -3.13704 -3.13809 0.00374 0.00278 -3.13816 -3.13955 0.00269 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 0.00001 -0.00003 -0.00008 0.00003 0.00003 0.00003 -0.00001 0.00005 0.00001 0.00004 0.00004 0.00005 0.00006 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 0.00004 0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 0.00001 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0.00001 -0.00026 -0.00011 -0.00006 -0.00003 0.00002 0.00001 0.00007 -0.00012 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00008 -0.00006 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00004 0.00004 0.00011 0.00023 0.00052 0.00005 0.00033 -0.00095 -0.00115 -0.00064 -0.00083 0.00020 0.00004 0.00013 -0.00002 -0.00022 -0.00011 -0.00015 -0.00004 0.00026 0.00008 -0.00001 -0.00019 -0.00020 -0.00016 0.00008 0.00011 -0.00008 -0.00025 0.00010 -0.00007 0.00012 0.00027 -0.00007 0.00008 -0.00005 -0.00012 0.00010 0.00004 -0.00005 0.00005 0.00013 0.00022 -0.00004 -0.00010 0.00012 0.00006 0.00024 0.00000 0.00013 -0.00011 0.00010 0.00017 0.00006 0.00013 0.00016 -0.00003 0.00000 -0.00018 -0.00001 -0.00003 0.00006 0.00004 0.00005 -0.00009 -0.00004 -0.00018 -0.00003 0.00000 0.00003 0.00006 -0.00016 -0.00014 0.00009 0.00011 -0.00016 -0.00002 -0.00023 -0.00009 -0.00010 -0.00014 0.00008 0.00005 3.45989 3.45996 3.45993 3.58774 3.58741 3.58682 2.67529 2.68269 2.67533 2.68294 2.67533 2.68287 2.66145 2.66136 2.66115 2.66927 2.06885 2.66932 2.06876 2.66928 2.06879 2.67050 2.06718 2.67055 2.06710 2.67065 2.06709 2.67020 2.06941 2.67026 2.06940 2.67017 2.06941 2.06959 2.06959 2.06960 1.74884 1.74967 1.75127 2.09225 2.14962 2.03873 2.09260 2.14895 2.03876 2.09259 2.14921 2.03872 2.08957 2.04759 2.14593 2.08914 2.04788 2.14606 2.08949 2.04765 2.14594 2.11977 2.07678 2.08663 2.11956 2.07698 2.08664 2.11975 2.07643 2.08700 2.07515 2.09427 2.11376 2.07502 2.09440 2.11376 2.07520 2.09434 2.11363 2.09599 2.08870 2.09849 2.09609 2.08874 2.09836 2.09595 2.08863 2.09861 2.09078 2.08702 2.10538 2.09085 2.08703 2.10531 2.09078 2.08710 2.10530 -1.48988 1.73153 3.00288 -0.05890 3.00748 -0.05004 -1.48658 1.73909 -1.47669 1.74585 3.01805 -0.04260 0.09171 -3.06593 -3.12474 0.00081 3.05905 -0.07858 -0.00501 3.14055 0.09804 -3.05950 -3.12244 0.00321 3.05284 -0.08508 -0.00709 3.13818 0.09290 -3.06488 -3.12462 0.00079 3.05767 -0.08079 -0.00531 3.13942 3.13096 -0.01437 0.00505 -3.14028 3.13021 -0.01543 0.00421 -3.14143 3.13110 -0.01408 0.00534 -3.13984 0.00331 -3.13760 3.14091 0.00000 0.00355 -3.13717 3.14145 0.00074 0.00366 -3.13738 -3.14108 0.00106 -0.00677 3.13407 3.13859 -0.00374 -0.00789 3.13334 3.13780 -0.00416 -0.00701 3.13398 3.13822 -0.00399 0.00276 -3.13808 -3.13953 0.00281 0.00416 -3.13706 -3.13832 0.00365 0.00267 -3.13830 -3.13947 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003099 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.834801e-08 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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 8 9 10 5 6 7 8 11 9 12 10 13 14 15 16 17 23 18 24 19 25 20 26 21 27 22 28 20 29 21 30 22 31 32 33 34 1.8309 1.8309 1.8309 1.8986 1.8985 1.8981 1.4157 1.4196 1.4157 1.4197 1.4157 1.4197 1.4084 1.4083 1.4082 1.4125 1.0948 1.4125 1.0947 1.4125 1.0948 1.4132 1.0939 1.4132 1.0939 1.4132 1.0939 1.413 1.0951 1.413 1.0951 1.413 1.0951 1.0952 1.0952 1.0952 -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 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 5 5 6 4 4 8 4 4 9 4 4 10 1 1 5 2 2 6 3 3 7 5 5 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 8 11 11 9 12 12 10 13 13 5 14 14 6 15 15 7 16 16 17 23 23 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 20 29 29 21 30 30 22 31 31 17 32 32 18 33 33 19 34 34 100.2163 100.2552 100.344 119.8787 123.1631 116.81 119.8931 123.1326 116.8106 119.895 123.1419 116.8097 119.7229 117.3168 122.9544 119.7007 117.3301 122.9633 119.7172 117.3212 122.9556 121.4534 118.9928 119.5534 121.4417 119.0046 119.5534 121.4509 118.975 119.5739 118.8963 119.9947 121.1086 118.8875 120.0033 121.1087 118.8988 119.9984 121.1024 120.0919 119.6736 120.2345 120.098 119.6754 120.2266 120.0909 119.6683 120.2408 119.7926 119.5775 120.6299 119.7966 119.5775 120.6258 119.7925 119.5826 120.6248 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 5 5 2 2 6 6 3 3 7 7 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 1 14 1 14 17 23 17 23 2 15 2 15 18 24 18 24 3 16 3 16 19 25 19 25 20 26 20 26 21 27 21 27 22 28 22 28 20 29 20 29 21 30 21 30 22 31 22 31 17 32 17 32 18 33 18 33 19 34 19 34 14 32 14 32 15 33 15 33 16 34 16 -85.3575 99.2114 172.0499 -3.3812 172.3023 -2.8966 -85.1775 99.6237 -84.5535 100.0954 172.958 -2.3932 5.2431 -175.6673 -179.0417 0.0479 175.283 -4.4955 -0.2785 179.943 5.6023 -175.3009 -178.9018 0.195 174.9263 -4.8652 -0.4103 179.7982 5.3277 -175.5902 -179.033 0.0491 175.1845 -4.6446 -0.3001 179.8708 179.3935 -0.8166 0.2833 -179.9268 179.3504 -0.8864 0.2334 -180.0034 179.4015 -0.8006 0.2988 -179.9033 0.1757 -179.7709 179.9529 0.0064 0.1979 -179.7558 179.9883 0.0346 0.2009 -179.7571 -179.9709 0.071 -0.3876 179.571 179.825 -0.2165 -0.4547 179.5322 179.7849 -0.2282 -0.3995 179.5634 179.8049 -0.2321 0.1669 -179.7912 -179.8868 0.1551 0.2474 -179.7393 -179.7992 0.2141 0.1591 -179.8035 -179.8831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.52536099999975 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.265025 0.000000 5.613597 5.399990 0.000000 3.406556 3.427226 3.392253 0.000000 2.770220 5.176005 3.952418 1.887388 0.000000 3.946633 2.769352 5.173443 1.882445 2.979452 0.000000 5.178132 3.355773 2.770581 1.885532 2.949098 2.985091 0.000000 1.736130 6.171632 4.853778 2.898447 1.397091 3.751744 4.282565 0.000000 5.173205 1.736641 5.818516 2.906252 4.314677 1.397732 3.510436 5.133203 0.000000 5.901397 4.293489 1.735204 2.889078 3.722039 4.307173 1.396302 4.966272 4.777959 0.000000 4.041244 5.805150 4.077914 2.835243 1.401131 3.837170 3.043329 2.402009 5.066254 3.634133 0.000000 3.598962 4.040565 6.184518 2.817310 3.104981 1.401589 4.097035 3.483477 2.401412 5.420451 3.959948 0.000000 6.098362 3.128439 4.042463 2.841551 3.782887 3.116727 1.401924 5.150588 3.302661 2.403288 3.637133 4.161741 0.000000 2.648217 7.491048 5.698489 4.205754 2.441746 5.007966 5.343530 1.402754 6.405039 5.901331 2.792090 4.547716 6.139895 0.000000 5.950171 2.648841 7.219630 4.207968 5.395900 2.443064 4.846499 6.059836 1.402183 6.140166 6.126677 2.792233 4.431080 7.254267 0.000000 7.282128 4.914495 2.647709 4.199616 4.962858 5.384756 2.440626 6.253751 5.650509 1.403761 4.606736 6.519615 2.792106 7.085061 6.933528 0.000000 4.512797 7.184478 5.044734 4.155263 2.435387 5.066294 4.400254 2.781075 6.345246 4.821188 1.398603 4.918403 4.925203 2.415967 7.305014 5.669753 0.000000 4.632447 4.511836 7.513918 4.139542 4.475077 2.435868 5.283157 4.728998 2.779402 6.649599 5.237041 1.398552 5.101416 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AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441272 0.000000 5.421320 5.452387 0.000000 3.273083 3.273350 3.273275 0.000000 2.815420 5.090208 3.730086 1.898564 0.000000 3.749897 2.815166 5.091748 1.898478 2.913304 0.000000 5.089193 3.742684 2.815368 1.898081 2.913826 2.915645 0.000000 1.830901 5.841662 4.659279 2.878647 1.415684 3.643224 4.265022 0.000000 4.682411 1.830935 5.848316 2.878798 4.265092 1.415713 3.644152 4.933989 0.000000 5.832950 4.684572 1.830911 2.878458 3.635232 4.267863 1.415705 4.924857 4.939340 0.000000 4.116525 6.047858 3.872472 2.927202 1.419603 3.832117 3.089938 2.415021 5.197121 3.572673 0.000000 3.894028 4.116483 6.045907 2.926817 3.087858 1.419729 3.838516 3.580492 2.415161 5.200572 3.789624 0.000000 6.054120 3.875230 4.116585 2.926553 3.841309 3.091245 1.419698 5.206155 3.578040 2.415116 3.802354 3.803143 0.000000 2.775313 7.233896 5.528332 4.215230 2.481288 4.899889 5.372160 1.408365 6.232387 5.899520 2.823370 4.564373 6.249987 0.000000 5.553721 2.775505 7.241095 4.215107 5.371560 2.481387 4.904247 5.908818 1.408328 6.240694 6.239147 2.823644 4.568499 7.106031 0.000000 7.226113 5.555749 2.775259 4.214763 4.894164 5.375276 2.481184 6.225125 5.915741 1.408210 4.559392 6.244438 2.823374 7.098697 7.117676 0.000000 4.626122 7.402650 4.866891 4.243176 2.470455 5.040963 4.479136 2.795802 6.444382 4.807395 1.412520 4.729502 5.121146 2.444962 7.386691 5.669647 0.000000 4.890805 4.626072 7.402694 4.242605 4.476866 2.470440 5.049293 4.815278 2.795725 6.450960 5.107572 1.412538 4.746100 5.674893 2.445061 7.396660 5.927166 0.000000 7.407359 4.875641 4.626182 4.242511 5.048588 4.481211 2.470510 6.452072 4.816384 2.795850 4.741367 5.120978 1.412523 7.396743 5.683603 2.445016 5.940851 5.946053 0.000000 4.098215 7.919531 5.610975 4.757005 2.861762 5.486957 5.453900 2.429811 6.891139 5.844021 2.448104 5.063273 6.209724 1.413158 7.771464 6.853401 1.412999 6.182947 7.172372 0.000000 5.636286 4.098306 7.923658 4.756507 5.452220 2.861748 5.494568 5.852514 2.429686 6.899979 6.197006 2.448227 5.076039 6.859582 1.413177 7.784496 7.159762 1.413037 6.200079 7.458854 0.000000 7.917985 5.631180 4.098247 4.756409 5.488177 5.456779 2.861735 6.891623 5.857997 2.429773 5.067311 6.206546 2.448083 7.773288 6.871783 1.413233 6.188008 7.175076 1.412987 7.462795 7.475700 0.000000 4.986700 5.904067 3.645174 3.056374 2.172658 3.926395 2.527735 3.411010 5.175973 2.922930 1.094788 4.022801 3.040698 3.918133 6.230300 3.691756 2.172386 5.296509 3.782247 3.436712 6.277595 4.064845 0.000000 3.663314 4.986605 5.897896 3.056180 2.525188 2.172846 3.932617 2.929925 3.411155 5.176600 3.027230 1.094724 4.037989 3.695748 3.918342 6.232007 3.769326 2.172348 5.310034 4.059730 3.436754 6.284789 3.425717 0.000000 5.916104 3.633823 4.986507 3.055395 3.940738 2.527152 2.172517 5.191104 2.919712 3.410944 4.040561 3.045884 1.094751 6.247627 3.693658 3.918101 5.315711 3.790186 2.172578 6.296530 4.071735 3.436801 3.442846 3.448711 0.000000 2.876861 7.901838 6.387014 5.047733 3.462210 5.633708 6.365319 2.172669 6.890741 6.894814 3.917092 5.243472 7.264125 1.093904 7.681561 8.128525 3.444181 6.221065 8.449172 2.188839 7.380417 8.837128 5.011878 4.427307 7.210243 0.000000 6.412370 2.877324 7.911594 5.047699 6.364983 3.462304 5.637239 6.904228 2.172694 6.900136 7.253754 3.917326 5.244553 8.136261 1.093863 7.694798 8.439513 3.444228 6.227694 8.835745 2.188822 7.392956 7.193277 5.012046 4.419769 8.685687 0.000000 7.890081 6.419484 2.876875 5.047396 5.624244 6.368735 3.462099 6.878864 6.913060 2.172529 5.233624 7.257277 3.917050 7.668538 8.149568 1.093856 6.209773 8.447958 3.444142 7.368020 8.848824 2.188801 4.418806 7.191921 5.011797 8.672097 8.701813 0.000000 5.721201 8.187899 5.351544 5.099780 3.455657 5.861861 4.996440 3.890848 7.241226 5.179067 2.173930 5.506858 5.480505 3.439524 8.150613 5.804650 1.095087 6.635277 6.078091 2.180388 7.881617 6.229719 2.494640 4.543682 5.738431 4.355282 9.198258 6.265948 0.000000 5.374499 5.721137 8.186112 5.099214 4.993798 3.455696 5.871436 5.186263 3.890763 7.247777 5.466288 2.173958 5.526943 5.809169 3.439544 8.160920 6.062802 1.095077 6.657940 6.223230 2.180330 7.898936 5.718963 2.494650 4.569905 6.276952 4.355223 9.206164 6.697307 0.000000 8.196235 5.353837 5.721259 5.099012 5.872920 4.998025 3.455686 7.253174 5.185180 3.890892 5.523035 5.482347 2.173872 8.165926 5.816970 3.439624 6.654542 6.085597 1.095083 7.900034 6.242708 2.180442 4.560379 5.736271 2.494874 9.213352 6.281378 4.355294 6.718773 6.725729 0.000000 4.948737 9.007770 6.521247 5.851573 3.956918 6.536548 6.498450 3.422830 7.940150 6.819865 3.444304 6.012895 7.213981 2.173538 8.764850 7.754730 2.184679 7.039488 8.109258 1.095174 8.361513 8.358132 4.345492 4.970379 7.297352 2.518968 9.838658 8.204352 2.522403 6.955524 8.803117 0.000000 6.546528 4.948951 9.012542 5.850992 6.496516 3.956902 6.545234 6.828029 3.422731 7.950449 7.200799 3.444377 6.027538 7.760627 2.173557 8.780348 8.095693 2.184672 7.059811 8.353448 1.095176 8.381684 7.277954 4.345463 4.984035 8.216874 2.518968 9.854347 8.783221 2.522242 6.979149 9.203586 0.000000 9.006095 6.542586 4.948814 5.850974 6.537861 6.501505 3.956900 7.940726 6.834650 3.422808 6.017167 7.210786 3.444264 8.766919 7.774806 2.173669 7.045054 8.112422 2.184623 8.365926 8.372497 1.095184 4.975643 7.285031 4.345607 9.840265 8.231964 2.519007 6.962794 8.802153 2.522416 9.208910 9.226742 0.000000 0.2172509 0.2167476 0.1436404 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= 266 266 266 266 266 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72884 LenC2= 12742 LenP2D= 38409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 264 264 265 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2412.78225945912 -2412.84725739289 -0.064997933772 -2413.15543247486 -0.308175081969 -2413.16277502960 -0.007342554733 -2413.21724565774 -0.054470628143 -2413.21865950904 -0.001413851299 -2413.21894228158 -0.000282772538 -2413.21898486156 -0.000042579983 -2413.21898674851 -0.000001886955 -2413.21903370755 -0.000046959040 -2413.21903400352 -0.000000295968 -2413.21903376071 0.000000242817 -2413.21903435106 -0.000000590351 -2413.21903436056 -0.000000009508 -2413.21903436104 -0.000000000475 -2413.21903436111 -0.000000000073 -2413.21903436110 0.000000000007 -2413.21903436112 -0.000000000018 -2413.21903436 18 2.405810305119e+03 -1.028393934638e+04 3.171990011635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33185974e-01 -4.42434329e-02 1.68086278e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 17 15 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 0.004673587 -0.026118505 -0.032975346 0.028062022 0.023276422 -0.020991389 -0.026489204 0.007109308 -0.031536741 0.002148403 0.002459919 -0.024047380 0.023589995 -0.003254152 -0.001768658 -0.009945068 0.023001099 0.000594276 -0.015143412 -0.019720753 0.000902970 -0.011004010 0.014554495 0.018143991 -0.008932389 -0.021689003 0.009900365 0.018450480 0.002952509 0.017449802 0.001242454 0.009356479 0.011641441 -0.011862800 -0.008129601 0.005870676 0.005896991 -0.002457101 0.012123433 -0.006666370 0.000262834 0.000074967 0.003767252 -0.005197579 0.000579937 0.002863518 0.005642439 -0.000727450 0.000700860 0.006991545 0.007518404 -0.008273618 -0.004798939 0.003089020 0.005839624 -0.003510777 0.007869745 -0.008970938 0.003380290 0.004850746 0.002131729 -0.010405738 0.003516837 0.007455614 0.005842885 0.004994588 0.001665938 -0.002334663 -0.002867272 0.002310779 0.003192239 -0.000260257 -0.003582818 -0.000287974 -0.001843685 -0.001174945 -0.001786344 -0.001697086 0.002677905 0.000684773 -0.000621940 -0.001023216 0.001867493 -0.001771673 0.000425052 0.002585630 0.003308300 -0.003179083 -0.001948385 0.001634183 0.002164328 -0.001558074 0.003376235 -0.003495454 0.000696961 0.001288645 0.001317304 -0.003483088 0.001172895 0.002359490 0.002823356 0.001207421 0.032975346 0.010524699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2413.24390367474 -2413.24393220606 -0.000028531324 -2413.24393144011 0.000000765953 -2413.24393247044 -0.000001030325 -2413.24393249188 -0.000000021440 -2413.24393249727 -0.000000005391 -2413.24393249747 -0.000000000198 -2413.24393249740 0.000000000068 -2413.24393249741 -0.000000000009 -2413.24393250 9 2.404649123534e+03 -1.024604181816e+04 3.153857864323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704810 -100.704753 -100.704697 -76.364196 -9.974981 -9.974930 -9.974898 -9.936039 -9.935986 -9.935965 -9.927070 -9.927020 -9.926986 -9.925458 -9.925436 -9.925369 -9.923201 -9.923172 -9.923134 -9.920891 -9.920866 -9.920829 -9.183778 -9.183721 -9.183662 -7.009410 -7.009353 -7.009298 -6.995873 -6.995816 -6.995758 -6.995549 -6.995493 -6.995432 -6.340821 -4.558087 -4.558084 -4.551016 -0.818631 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97489 1.00971 1.09085 0.92948 1.80319 1.79388 1.79028 0.22708 0.22823 0.22847 0.93081 0.80780 0.76239 0.95396 0.80662 0.73581 0.74384 1.22401 0.97489 1.00971 1.09084 0.92949 1.79517 1.79996 1.79222 0.22798 0.22744 0.22836 0.82602 0.88840 0.78664 0.82039 0.90186 0.77391 0.74384 1.22401 0.97489 1.00970 1.09084 0.92953 1.79546 1.80024 1.79165 0.22801 0.22739 0.22837 0.82872 0.89258 0.77972 0.83165 0.90271 0.76192 0.74249 1.22685 0.96069 1.01957 1.00098 0.86453 1.82479 1.82481 1.83727 0.16755 0.16754 0.16368 0.49423 0.49451 0.65490 0.10562 0.10654 0.54721 1.17440 0.81389 0.73648 0.56463 0.89109 0.83964 0.85402 -0.02080 0.16938 0.12820 1.17440 0.81389 0.73647 0.56473 0.85592 0.88623 0.84264 0.04328 0.08520 0.14740 1.17440 0.81389 0.73645 0.56493 0.85878 0.87929 0.84689 0.17904 -0.05270 0.14797 1.17452 0.81383 0.74578 0.71445 0.95034 0.79586 0.77791 -0.04147 0.14664 0.09866 1.17452 0.81384 0.74578 0.71412 0.84277 0.89625 0.78517 0.07614 0.00520 0.12300 1.17452 0.81383 0.74570 0.71415 0.81840 0.92117 0.78476 0.10414 -0.01261 0.11254 1.17441 0.81402 0.75722 0.53769 0.94432 0.81703 0.84190 0.06041 0.16002 0.08133 1.17441 0.81402 0.75728 0.53792 0.88190 0.89416 0.82709 0.22370 -0.02558 0.10372 1.17441 0.81402 0.75723 0.53799 0.82860 0.94350 0.83112 0.03923 0.18959 0.07387 1.17439 0.81407 0.75428 0.52163 0.91880 0.83499 0.86036 0.09322 0.15170 0.10280 1.17439 0.81407 0.75429 0.52157 0.89120 0.87648 0.84650 0.17686 0.04713 0.12393 1.17439 0.81407 0.75428 0.52152 0.83361 0.93168 0.84892 0.08542 0.15774 0.10483 1.17441 0.81413 0.75458 0.52977 0.90758 0.83015 0.86951 -0.02034 0.20755 0.18873 1.17441 0.81413 0.75460 0.52970 0.86789 0.88700 0.85229 0.11367 0.06531 0.19682 1.17441 0.81413 0.75459 0.52965 0.84521 0.90298 0.85903 0.18094 -0.00019 0.19505 1.17443 0.81415 0.75680 0.54108 0.93951 0.81327 0.84790 0.10006 0.13635 0.09404 1.17443 0.81415 0.75682 0.54103 0.85756 0.91041 0.83269 0.05826 0.15586 0.11627 1.17443 0.81415 0.75678 0.54101 0.84335 0.91683 0.84054 0.17272 0.04046 0.11745 0.51326 0.22581 0.51326 0.22594 0.51327 0.22613 0.51120 0.22969 0.51122 0.22959 0.51123 0.22963 0.51482 0.24973 0.51482 0.24977 0.51482 0.24978 0.51461 0.24958 0.51461 0.24956 0.51461 0.24958 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 Cl Cl Cl P 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 -0.041283 -0.041111 -0.041244 0.796241 -0.150923 -0.150156 -0.148937 -0.176521 -0.176786 -0.176599 -0.188360 -0.188628 -0.189573 -0.226238 -0.226411 -0.226460 -0.256069 -0.255826 -0.255801 -0.217597 -0.217487 -0.217720 0.260932 0.260808 0.260598 0.259106 0.259193 0.259138 0.235457 0.235409 0.235404 0.235806 0.235827 0.235808 0.00000 -3.79160012e-02 -1.00276982e-01 2.04188963e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0964 -0.2549 5.1900 5.1971 -140.2512 -140.2210 -157.9136 0.0053 0.2795 0.7744 5.8774 5.9076 -11.7850 0.0053 0.2795 0.7744 -53.9359 -29.0429 133.2627 50.6155 22.4920 75.7239 0.9252 3.1965 75.0561 2.8873 -4242.3511 -4226.6843 -1644.8444 -0.4365 -22.6897 3.0584 -133.1279 -28.5993 -69.2729 -1424.1705 -1010.6087 -1025.3176 53.7402 -9.3861 3.8060 0 -2413.2439325 5.504E-9 1.222E-5 4.3696954,4.3921738,-8.7618693,0.0039208,0.207836,0.5757369 C01 [X(C18H12Cl3P1)] -0.037916 -0.100277 2.0418896 @ 0.000000868 -0.000006571 0.000007709 -0.000005627 0.000005187 0.000003980 -0.000007112 0.000002641 -0.000013352 0.000005824 -0.000020136 -0.000009246 0.000031121 -0.000018839 0.000018136 0.000006585 0.000052692 -0.000006158 -0.000024277 -0.000024539 -0.000012250 -0.000003531 -0.000012485 -0.000029370 0.000015224 -0.000010936 -0.000031039 0.000010411 0.000008180 -0.000018526 -0.000009047 -0.000001867 0.000027863 -0.000013390 0.000000304 0.000011514 0.000005102 0.000011227 0.000023916 -0.000008220 -0.000004391 0.000009155 -0.000008264 -0.000001336 -0.000004089 -0.000010819 0.000010315 -0.000003310 0.000009247 0.000026014 -0.000012821 0.000000989 -0.000005401 0.000008620 0.000016758 -0.000013185 -0.000006175 -0.000007095 -0.000003121 0.000007571 -0.000001321 -0.000004584 0.000027353 0.000008882 0.000000097 0.000002180 0.000003887 -0.000003187 -0.000001954 -0.000008228 0.000013544 0.000002376 -0.000003386 -0.000005467 -0.000007794 0.000002233 -0.000000924 -0.000001023 0.000002646 0.000005877 0.000005266 -0.000000240 -0.000003288 -0.000008228 0.000001315 -0.000000744 0.000001558 -0.000005444 -0.000002524 0.000002227 -0.000001962 0.000003886 0.000000199 -0.000001741 0.000001543 0.000003633 -0.000002113 -0.000002105 0.000004854 0.000000725 0.000004121 -0.000002775 353.52536099999975 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243840 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12Cl3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.52536099999975 0 1 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28020.inp" -scrdir="/scratch/" chk=000243840-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 000243840 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 35 35 31 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 34.9688527 34.9688527 34.9688527 30.9737634 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 3 3 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000042 0.058697 0.017633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.636260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2274.2909011549 276 624 276 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 353.52536099999975 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441272 0.000000 5.421320 5.452387 0.000000 3.273083 3.273350 3.273275 0.000000 2.815420 5.090207 3.730086 1.898564 0.000000 3.749897 2.815166 5.091748 1.898478 2.913303 0.000000 5.089193 3.742685 2.815368 1.898081 2.913827 2.915646 0.000000 1.830901 5.841662 4.659280 2.878647 1.415684 3.643224 4.265022 0.000000 4.682410 1.830934 5.848316 2.878798 4.265091 1.415714 3.644152 4.933989 0.000000 5.832951 4.684573 1.830911 2.878458 3.635232 4.267864 1.415705 4.924857 4.939340 0.000000 4.116526 6.047858 3.872473 2.927202 1.419603 3.832117 3.089939 2.415021 5.197121 3.572673 0.000000 3.894028 4.116482 6.045907 2.926817 3.087857 1.419728 3.838516 3.580492 2.415161 5.200571 3.789624 0.000000 6.054120 3.875229 4.116585 2.926553 3.841310 3.091245 1.419698 5.206155 3.578040 2.415116 3.802354 3.803142 0.000000 2.775313 7.233895 5.528332 4.215229 2.481288 4.899888 5.372160 1.408365 6.232386 5.899519 2.823369 4.564372 6.249987 0.000000 5.553721 2.775505 7.241095 4.215107 5.371560 2.481388 4.904248 5.908818 1.408329 6.240694 6.239147 2.823644 4.568498 7.106030 0.000000 7.226112 5.555749 2.775258 4.214763 4.894164 5.375276 2.481184 6.225125 5.915741 1.408209 4.559392 6.244438 2.823374 7.098696 7.117675 0.000000 4.626122 7.402650 4.866892 4.243176 2.470455 5.040963 4.479136 2.795803 6.444382 4.807395 1.412520 4.729502 5.121147 2.444961 7.386691 5.669647 0.000000 4.890806 4.626072 7.402694 4.242606 4.476866 2.470440 5.049294 4.815278 2.795725 6.450959 5.107572 1.412538 4.746100 5.674893 2.445061 7.396659 5.927166 0.000000 7.407359 4.875642 4.626182 4.242511 5.048589 4.481211 2.470510 6.452072 4.816384 2.795850 4.741367 5.120978 1.412523 7.396743 5.683603 2.445015 5.940851 5.946053 0.000000 4.098214 7.919531 5.610975 4.757005 2.861762 5.486957 5.453900 2.429811 6.891138 5.844021 2.448103 5.063273 6.209724 1.413157 7.771464 6.853401 1.412999 6.182947 7.172372 0.000000 5.636286 4.098305 7.923658 4.756508 5.452220 2.861748 5.494568 5.852514 2.429686 6.899979 6.197007 2.448227 5.076039 6.859582 1.413176 7.784496 7.159762 1.413037 6.200080 7.458854 0.000000 7.917986 5.631180 4.098248 4.756409 5.488177 5.456779 2.861735 6.891623 5.857997 2.429774 5.067311 6.206546 2.448084 7.773287 6.871783 1.413233 6.188008 7.175076 1.412986 7.462795 7.475700 0.000000 4.986700 5.904067 3.645174 3.056374 2.172658 3.926395 2.527735 3.411011 5.175972 2.922929 1.094788 4.022801 3.040698 3.918133 6.230300 3.691756 2.172386 5.296509 3.782247 3.436712 6.277595 4.064845 0.000000 3.663314 4.986604 5.897897 3.056180 2.525188 2.172846 3.932618 2.929925 3.411155 5.176600 3.027230 1.094724 4.037990 3.695747 3.918342 6.232007 3.769326 2.172348 5.310034 4.059730 3.436754 6.284790 3.425717 0.000000 5.916104 3.633823 4.986507 3.055395 3.940738 2.527152 2.172518 5.191104 2.919712 3.410945 4.040561 3.045883 1.094751 6.247627 3.693657 3.918102 5.315712 3.790185 2.172579 6.296529 4.071735 3.436801 3.442846 3.448711 0.000000 2.876861 7.901838 6.387014 5.047732 3.462210 5.633707 6.365319 2.172668 6.890740 6.894814 3.917091 5.243471 7.264125 1.093904 7.681561 8.128525 3.444181 6.221065 8.449172 2.188838 7.380416 8.837128 5.011878 4.427306 7.210242 0.000000 6.412369 2.877324 7.911593 5.047699 6.364983 3.462304 5.637238 6.904227 2.172693 6.900136 7.253754 3.917326 5.244552 8.136261 1.093863 7.694797 8.439513 3.444228 6.227694 8.835744 2.188822 7.392956 7.193277 5.012046 4.419768 8.685686 0.000000 7.890081 6.419485 2.876874 5.047396 5.624244 6.368735 3.462099 6.878864 6.913060 2.172529 5.233624 7.257277 3.917050 7.668538 8.149569 1.093857 6.209773 8.447958 3.444142 7.368020 8.848825 2.188802 4.418806 7.191922 5.011798 8.672097 8.701813 0.000000 5.721202 8.187900 5.351545 5.099780 3.455658 5.861861 4.996441 3.890849 7.241226 5.179068 2.173930 5.506859 5.480506 3.439524 8.150613 5.804650 1.095087 6.635277 6.078092 2.180388 7.881618 6.229719 2.494640 4.543682 5.738432 4.355282 9.198258 6.265948 0.000000 5.374499 5.721138 8.186112 5.099214 4.993798 3.455696 5.871436 5.186262 3.890764 7.247777 5.466287 2.173959 5.526943 5.809168 3.439545 8.160920 6.062801 1.095078 6.657941 6.223229 2.180331 7.898936 5.718963 2.494650 4.569905 6.276952 4.355224 9.206164 6.697306 0.000000 8.196236 5.353838 5.721259 5.099012 5.872921 4.998025 3.455686 7.253175 5.185180 3.890892 5.523036 5.482347 2.173872 8.165926 5.816970 3.439625 6.654542 6.085596 1.095084 7.900035 6.242708 2.180442 4.560380 5.736271 2.494874 9.213352 6.281378 4.355295 6.718773 6.725729 0.000000 4.948737 9.007770 6.521247 5.851572 3.956917 6.536547 6.498450 3.422830 7.940150 6.819865 3.444304 6.012895 7.213981 2.173538 8.764849 7.754730 2.184679 7.039488 8.109258 1.095174 8.361513 8.358132 4.345492 4.970379 7.297352 2.518968 9.838657 8.204352 2.522403 6.955524 8.803117 0.000000 6.546529 4.948951 9.012542 5.850993 6.496516 3.956902 6.545235 6.828030 3.422732 7.950450 7.200800 3.444377 6.027538 7.760626 2.173557 8.780348 8.095693 2.184672 7.059812 8.353447 1.095176 8.381684 7.277955 4.345463 4.984035 8.216874 2.518969 9.854348 8.783222 2.522243 6.979149 9.203586 0.000000 9.006094 6.542586 4.948813 5.850974 6.537861 6.501505 3.956899 7.940726 6.834649 3.422808 6.017166 7.210786 3.444264 8.766918 7.774806 2.173669 7.045053 8.112421 2.184622 8.365925 8.372497 1.095183 4.975642 7.285031 4.345607 9.840264 8.231964 2.519007 6.962794 8.802153 2.522416 9.208910 9.226742 0.000000 C18H12Cl3P 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 0 353.52536099999975 AuxInfo=1/0/N:20,21,22,17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2172509 0.2167476 0.1436405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72884 LenC2= 12742 LenP2D= 38409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 260 260 262 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2412.85582226422 -2412.89088418656 -0.035061922335 -2413.18082413594 -0.289939949380 -2413.18242542896 -0.001601293025 -2413.24195999671 -0.059534567748 -2413.24346083966 -0.001500842953 -2413.24376517722 -0.000304337554 -2413.24382833549 -0.000063158275 -2413.24382941127 -0.000001075779 -2413.24389073064 -0.000061319370 -2413.24389131597 -0.000000585331 -2413.24389123534 0.000000080628 -2413.24389137314 -0.000000137795 -2413.24389137581 -0.000000002676 -2413.24389137653 -0.000000000713 -2413.24389137663 -0.000000000103 -2413.24389137663 0.000000000005 -2413.24389138 17 2.404649233831e+03 -1.024604201145e+04 3.153857985090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510385. IVT= 250906 IEndB= 250906 NGot= 939524096 MDV= 208640540 LenX= 208640540 LenY= 208563923 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= 38226 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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=741269850. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.14D+02 9.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 8.85D+01 1.61D+00. 102 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.08D+00 1.29D-01. 102 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.44D-03 3.27D-03. 88 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.01D-07 4.46D-05. 20 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.47D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.58D-14 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.683 0.033 265.565 -0.089 0.077 196.262 487.406 0.382 487.061 -0.285 0.446 417.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801S 2018-01-20T07:16:32.000+01:00 -100.70481 -100.70475 -100.70469 -76.36420 -9.97498 -9.97492 -9.97490 -9.93604 -9.93598 -9.93596 -9.92707 -9.92702 -9.92698 -9.92546 -9.92544 -9.92536 -9.92320 -9.92318 -9.92312 -9.92089 -9.92087 -9.92082 -9.18378 -9.18372 -9.18366 -7.00941 -7.00935 -7.00929 -6.99588 -6.99582 -6.99575 -6.99555 -6.99550 -6.99543 -6.34082 -4.55809 -4.55809 -4.55102 -0.81863 -0.81301 -0.81295 -0.76373 -0.76343 -0.76340 -0.71768 -0.69248 -0.69245 -0.67489 -0.67273 -0.67269 -0.60605 -0.56718 -0.56711 -0.55542 -0.54502 -0.54498 -0.51913 -0.47331 -0.47326 -0.45624 -0.42904 -0.42898 -0.42795 -0.41471 -0.41466 -0.40834 -0.38995 -0.38989 -0.38937 -0.38140 -0.38128 -0.35840 -0.35353 -0.35349 -0.34256 -0.32588 -0.32582 -0.32520 -0.30868 -0.30860 -0.29660 -0.29165 -0.29156 -0.28018 -0.27150 -0.27142 -0.25295 -0.24448 -0.24437 -0.22924 -0.22685 -0.22678 -0.20206 -0.06706 -0.06687 -0.06110 -0.05182 -0.04957 -0.04951 -0.02166 -0.02152 -0.02100 0.04065 0.04083 0.07317 0.08605 0.08638 0.08873 0.11187 0.11446 0.11452 0.12367 0.12413 0.12417 0.12689 0.13277 0.13283 0.14103 0.14742 0.14749 0.20174 0.20193 0.20608 0.21278 0.21530 0.21539 0.23114 0.24098 0.24104 0.24762 0.24766 0.24869 0.27488 0.28032 0.28060 0.28952 0.29291 0.30070 0.30124 0.31591 0.31637 0.32694 0.33385 0.33967 0.33983 0.35227 0.35228 0.35358 0.35640 0.35654 0.37128 0.37823 0.37841 0.38166 0.38786 0.38803 0.39511 0.40293 0.40310 0.40631 0.41003 0.41850 0.41877 0.43246 0.43286 0.43343 0.45374 0.45387 0.45440 0.47479 0.47560 0.48402 0.51066 0.51077 0.51853 0.52627 0.53127 0.53152 0.54815 0.55572 0.55588 0.59357 0.59364 0.59879 0.60573 0.60612 0.60784 0.63549 0.66268 0.66350 0.68146 0.68853 0.68906 0.70867 0.70903 0.71679 0.72190 0.72248 0.74513 0.76090 0.76146 0.76441 0.82990 0.83085 0.83169 0.86568 0.86614 0.90114 0.90516 0.90557 0.91095 0.92532 0.92593 0.97271 0.98379 0.98511 1.00346 1.01026 1.01098 1.02845 1.04870 1.04898 1.09160 1.13306 1.13848 1.13866 1.18496 1.18539 1.18982 1.23359 1.25561 1.25659 1.31803 1.31829 1.33069 1.47964 1.48110 1.48149 4.72381 4.85250 4.85318 5.88544 5.88582 5.89552 5.90678 5.91321 5.91336 5.93459 5.93502 5.93712 6.65083 8.82748 8.87828 8.87897 22.29214 22.30278 22.30309 22.51741 22.51757 22.53788 22.55424 22.55439 22.56445 22.64359 22.64498 22.64514 22.66923 22.66949 22.67005 22.77036 22.77048 22.77375 167.08875 217.72414 217.78696 217.78781 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 Cl Cl Cl P 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 -0.041352 -0.041137 -0.041207 0.796204 -0.150895 -0.150084 -0.148893 -0.176480 -0.176811 -0.176509 -0.188299 -0.188836 -0.189524 -0.226246 -0.226408 -0.226511 -0.256011 -0.255750 -0.255841 -0.217602 -0.217544 -0.217704 0.260864 0.260883 0.260549 0.259101 0.259220 0.259132 0.235440 0.235398 0.235393 0.235817 0.235840 0.235801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl P C C C C C C C C C C C C C C C C C C -0.041352 -0.041137 -0.041207 0.796204 -0.150895 -0.150084 -0.148893 -0.176480 -0.176811 -0.176509 0.072565 0.072047 0.071025 0.032855 0.032812 0.032622 -0.020570 -0.020352 -0.020449 0.018215 0.018296 0.018097 0.00000 3.84668170e-03 5.15493681e-04 2.04486171e+00 2.65682708e+02 3.29191062e-02 2.65564689e+02 -8.85702112e-02 7.68374413e-02 1.96262015e+02 -7.4811 -0.0020 0.0017 0.0021 1.1231 5.1173 20.9061 22.0683 33.8665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8839 21.9478 33.8443 50.4842 51.2924 65.8488 115.7987 130.6948 131.5376 143.4260 154.6869 155.4934 233.1698 240.9017 242.1693 318.2985 318.8653 338.4897 363.2572 399.5461 400.2174 426.7958 431.9728 432.9429 453.1106 463.0358 463.2935 522.5350 522.7904 532.8448 636.6417 644.8408 645.3412 699.6252 701.3707 701.6786 717.8436 718.4196 718.9609 759.3631 759.5181 761.1518 868.9618 869.2782 873.2538 953.0036 953.4732 956.1233 989.4521 989.7791 991.3317 998.6585 998.9137 1002.5032 1028.3350 1030.0989 1030.1809 1094.3212 1095.4477 1101.7089 1122.1952 1122.7638 1123.2924 1172.1087 1172.4804 1172.6602 1252.9329 1254.4152 1255.0061 1359.6847 1360.8345 1361.1718 1411.7308 1412.4343 1412.6649 1436.0525 1437.8798 1438.2319 1564.3353 1565.2411 1565.5121 1584.8353 1585.0363 1586.3124 3134.8163 3135.0826 3135.3150 3146.9366 3147.3604 3147.9998 3160.1709 3160.6663 3161.0309 3174.0771 3174.2921 3174.5186 10.0704 10.0919 8.6594 6.0110 5.9943 5.9414 10.4394 5.2564 5.2690 5.8688 10.6175 10.6846 5.6212 5.4812 5.4718 7.0599 7.0113 10.7685 6.5363 9.7539 9.7503 6.1449 4.1862 4.2148 4.1182 6.0146 6.0102 4.3353 4.3293 4.4139 6.6399 6.6776 6.6784 7.1301 7.0214 7.0024 4.7184 4.7359 4.7012 1.2121 1.2109 1.2121 1.3307 1.3298 1.3269 1.3699 1.3687 1.3657 1.3376 1.3354 1.3317 7.3910 7.3284 7.4669 3.2543 3.2611 3.2839 2.4721 2.4812 2.4061 1.6258 1.6161 1.6321 1.0648 1.0659 1.0661 1.3931 1.3901 1.3899 8.2179 8.4164 8.4919 2.1264 2.1347 2.1366 2.2515 2.2061 2.2092 5.9199 5.9420 5.9622 6.7318 6.7372 6.8745 1.0855 1.0855 1.0855 1.0901 1.0901 1.0901 1.0951 1.0952 1.0952 1.1000 1.0999 1.1000 0.0026 0.0029 0.0058 0.0090 0.0093 0.0152 0.0825 0.0529 0.0537 0.0711 0.1497 0.1522 0.1801 0.1874 0.1891 0.4214 0.4200 0.7269 0.5082 0.9174 0.9202 0.6595 0.4602 0.4655 0.4982 0.7598 0.7601 0.6974 0.6971 0.7384 1.5856 1.6360 1.6387 2.0563 2.0350 2.0313 1.4325 1.4402 1.4318 0.4118 0.4116 0.4137 0.5920 0.5921 0.5962 0.7330 0.7331 0.7356 0.7716 0.7708 0.7711 4.3430 4.3084 4.4214 2.0276 2.0388 2.0534 1.7442 1.7543 1.7207 1.2063 1.2003 1.2133 0.8619 0.8633 0.8638 1.2885 1.2888 1.2898 8.9514 9.1831 9.2700 2.4969 2.5091 2.5121 2.7357 2.6874 2.6925 8.5353 8.5772 8.6094 9.9620 9.9725 10.1922 6.2849 6.2859 6.2869 6.3607 6.3624 6.3647 6.4438 6.4461 6.4475 6.5295 6.5298 6.5311 0.0339 0.0275 0.6565 0.3679 0.3730 0.7303 0.0086 0.2892 0.2787 0.1262 1.7396 1.7458 1.2826 1.6119 1.6446 4.3161 4.2848 3.4162 5.7463 6.9856 6.9392 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