Gaussian 09 GINC-KIMIK2070 CBGUSER 000184763 EM64L-G09RevD.01 11-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 356.51840639999983 0 1 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1361.inp" -scrdir="/scratch/" chk=000184763.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184763 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 35 35 35 19 19 16 14 14 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 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 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 1 2 3 4 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 20 22 15 18 21 22 22 19 22 8 15 16 14 10 11 23 24 12 25 26 13 27 28 14 29 30 14 15 17 18 19 31 20 21 21 32 33 1.682 1.7082 1.7037 1.3405 1.343 1.3802 1.4242 1.369 1.4124 1.4398 1.3611 1.5371 1.5408 1.1057 1.1076 1.5398 1.1059 1.108 1.4809 1.112 1.1094 1.4865 1.1116 1.1104 1.4459 1.3894 1.4065 1.405 1.395 1.0906 1.4029 1.4155 1.3912 1.095 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 15 7 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 14 8 8 12 1 1 7 7 7 17 16 16 19 2 2 16 6 6 17 18 18 21 3 3 19 4 4 4 5 5 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 22 15 16 16 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 15 15 12 13 13 7 13 13 17 18 18 19 31 31 16 20 20 17 21 21 21 32 32 19 20 20 5 6 33 6 33 33 119.2011 111.2151 121.3757 127.4076 105.9808 112.014 109.8461 109.5516 109.5837 109.4491 106.2281 112.1369 109.9016 109.521 109.4905 109.3992 106.2154 110.4436 110.0851 110.2545 109.3662 110.7583 105.8319 110.2408 110.424 110.4026 109.3091 110.6772 105.6936 123.3431 131.3026 105.3469 125.8335 110.6798 123.4756 123.1313 130.0731 106.7747 118.7575 120.6666 120.5754 118.4495 119.1087 122.4074 120.7134 118.8376 120.4454 125.6301 113.1595 121.1983 119.4293 120.1848 120.3857 119.559 120.5531 119.8868 104.104 101.411 113.8588 105.3223 113.896 116.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 15 16 8 8 16 16 8 8 15 15 7 7 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 27 27 28 28 10 10 29 29 30 30 11 11 15 15 11 11 14 14 7 7 18 18 7 7 17 17 16 16 31 31 2 2 16 16 6 6 17 17 18 18 32 32 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 22 22 22 8 8 15 15 15 15 16 16 16 16 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 17 21 4 5 33 14 14 1 13 1 13 17 18 17 18 12 13 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 15 14 15 14 15 8 13 8 13 8 13 8 12 8 12 1 7 1 7 19 31 19 31 2 20 2 20 6 21 6 21 21 32 21 32 3 20 3 20 3 19 3 19 14.8857 -166.3711 158.3796 -93.3767 34.0773 -0.5402 179.8848 -178.0112 0.478 1.532 -179.9788 76.9847 -102.7568 -102.5165 77.7419 179.2161 0.3972 -63.0027 174.9678 58.6437 174.9715 52.942 -63.3821 58.6463 -63.3832 -179.7073 45.596 -75.2754 168.3296 167.7717 46.9003 -69.4948 -76.1118 163.0168 46.6218 45.347 -75.542 167.9412 167.6107 46.7216 -69.7952 -76.3691 162.7418 46.225 -16.3947 164.7481 104.9043 -73.9529 -138.8334 42.3094 165.2066 -16.1182 -73.2397 105.4355 42.7739 -138.5509 -179.2223 1.9257 -0.1125 -178.9645 -2.856 178.7974 178.134 -0.2127 178.8743 -3.2073 -1.3839 176.5345 1.5658 -179.1269 -178.1711 1.1363 179.2552 0.6061 1.4093 -177.2398 179.248 -0.6048 -0.0722 -179.925 1.2608 -178.3694 -179.9334 0.4364 179.6709 -0.7027 -0.4766 179.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 13861 NPrTT= 69127 LenC2= 11183 LenP2D= 34341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00547 0.00574 0.01178 0.01319 0.01401 0.01458 0.01518 0.01760 0.01852 0.01961 0.01978 0.02026 0.02044 0.02067 0.02096 0.02122 0.02135 0.02759 0.02958 0.03619 0.04207 0.04372 0.04590 0.04822 0.05241 0.05870 0.05990 0.07400 0.08116 0.08131 0.09077 0.09112 0.09143 0.10242 0.11309 0.12178 0.14123 0.15979 0.16261 0.17392 0.18323 0.19277 0.19448 0.21288 0.23798 0.24024 0.24280 0.24672 0.24843 0.24959 0.24978 0.24993 0.25006 0.25159 0.26779 0.27560 0.27780 0.27959 0.29041 0.29514 0.30815 0.32392 0.32447 0.32562 0.32672 0.32819 0.32879 0.33040 0.33055 0.33076 0.33185 0.33749 0.34251 0.34538 0.35129 0.35650 0.36373 0.37642 0.39712 0.41189 0.42331 0.42345 0.44896 0.45074 0.45688 0.46143 0.46957 0.48345 0.50888 0.52727 0.54026 0.58456 RFO step: Lambda=-8.10463895D-07. 1 2 3 0.00117178 0.00000138 0.00000000 0.00000063 0.00000036 0.00000036 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 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 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 3.37743 3.41563 3.40369 2.64955 2.72325 2.67860 2.65954 2.67200 2.63373 2.69377 2.58065 2.93072 2.93610 2.08997 2.09468 2.93438 2.08984 2.09435 2.84921 2.09550 2.09115 2.84814 2.09489 2.08846 2.71222 2.63427 2.67376 2.67507 2.66053 2.06638 2.66261 2.67515 2.65567 2.06453 2.08923 2.05634 1.92990 2.08321 2.26816 1.81358 1.95128 1.91972 1.90279 1.90842 1.91209 1.86764 1.94986 1.91848 1.90625 1.90759 1.91220 1.86762 1.91667 1.90880 1.92970 1.91462 1.93815 1.85487 1.91454 1.91105 1.93939 1.91072 1.92714 1.86015 2.16410 2.30081 1.81823 2.15985 1.96895 2.15426 2.14019 2.24721 1.89391 2.06257 2.14194 2.07741 2.10053 2.06391 2.11794 2.11315 2.06042 2.10868 2.14950 2.03981 2.09321 2.08816 2.09922 2.09571 2.09966 2.08602 2.09750 1.85891 1.85704 1.93087 1.93585 1.88043 1.99641 0.55310 -2.62772 2.84647 -1.42190 0.70916 -0.01908 -3.10064 -3.06192 0.01919 0.01139 3.09251 1.01097 -2.07611 -2.05727 1.13883 3.13710 0.01233 -1.12316 3.03919 0.99511 3.03633 0.91551 -1.12858 0.99355 -1.12728 3.11183 0.78953 -1.31233 2.93424 2.91972 0.81785 -1.21876 -1.32179 2.85953 0.82292 0.82120 -1.27595 2.95706 2.94831 0.85116 -1.19902 -1.29363 2.89240 0.84223 -0.26650 2.88684 1.83183 -1.29801 -2.40621 0.74713 2.86262 -0.29756 -1.32321 1.79980 0.71949 -2.44069 -3.13386 0.02450 -0.00130 -3.12613 -0.08611 3.12081 3.06553 -0.01074 -3.13541 -0.03660 -0.04626 3.05255 0.03458 3.12880 -3.05207 0.04216 3.12535 0.02414 0.02790 -3.07332 3.07999 -0.04683 -0.01563 3.14074 0.03867 -3.10074 -3.14082 0.00295 3.13655 -0.00721 -0.01979 3.11964 0.00021 0.00015 0.00018 0.00021 -0.00033 0.00016 0.00017 -0.00005 -0.00007 -0.00002 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00007 0.00006 -0.00001 -0.00006 -0.00008 -0.00005 -0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00008 0.00013 -0.00007 -0.00006 -0.00009 0.00005 0.00004 -0.00007 -0.00004 0.00011 -0.00010 -0.00003 -0.00001 0.00010 0.00001 0.00003 0.00003 0.00003 0.00001 -0.00008 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00030 0.00024 0.00027 0.00022 -0.00015 0.00002 0.00009 -0.00008 -0.00009 0.00001 0.00008 0.00009 0.00005 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00008 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 -0.00007 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00031 0.00004 0.00018 -0.00022 -0.00006 -0.00003 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00003 -0.00005 -0.00005 0.00003 0.00002 -0.00002 0.00007 -0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00007 0.00004 0.00002 -0.00006 -0.00005 0.00003 0.00002 -0.00012 0.00014 0.00003 0.00009 -0.00008 -0.00001 0.00005 -0.00004 -0.00002 -0.00010 0.00008 0.00003 -0.00002 0.00013 -0.00010 -0.00006 0.00005 0.00001 -0.00005 -0.00005 0.00010 0.00009 -0.00017 0.00009 0.00010 0.00012 -0.00020 -0.00037 -0.00041 0.00058 0.00063 0.00073 -0.00038 -0.00048 -0.00042 0.00047 -0.00029 0.00059 0.00064 0.00056 0.00051 0.00043 0.00018 0.00017 -0.00006 -0.00008 -0.00011 -0.00007 -0.00009 -0.00012 -0.00012 -0.00014 -0.00017 0.00004 0.00008 0.00000 0.00005 0.00010 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-0.00173 -0.00124 0.00037 0.00080 -0.00040 -0.00035 -0.00045 -0.00028 -0.00023 -0.00033 -0.00035 -0.00030 -0.00041 0.00011 0.00034 -0.00001 -0.00006 0.00017 -0.00018 0.00007 0.00030 -0.00005 0.00026 0.00045 0.00018 0.00017 0.00035 0.00009 0.00034 0.00052 0.00026 0.00018 0.00008 -0.00002 -0.00012 0.00016 0.00007 0.00051 0.00002 0.00030 -0.00018 0.00059 0.00011 -0.00070 -0.00027 -0.00063 -0.00019 0.00005 0.00025 -0.00003 0.00017 0.00028 0.00029 -0.00017 -0.00016 -0.00029 -0.00032 0.00020 0.00017 0.00014 0.00021 0.00013 0.00020 -0.00022 -0.00002 -0.00020 0.00000 -0.00011 -0.00017 -0.00017 -0.00023 0.00017 0.00023 -0.00004 0.00002 3.37819 3.41637 3.40444 2.65022 2.72239 2.67890 2.66022 2.67174 2.63365 2.69374 2.58085 2.93083 2.93622 2.08994 2.09467 2.93443 2.08982 2.09434 2.84927 2.09547 2.09109 2.84817 2.09484 2.08844 2.71206 2.63435 2.67380 2.67500 2.66060 2.06642 2.66252 2.67503 2.65555 2.06450 2.08918 2.05587 1.92992 2.08328 2.26800 1.81360 1.95119 1.91964 1.90284 1.90842 1.91215 1.86771 1.94975 1.91845 1.90624 1.90763 1.91222 1.86773 1.91654 1.90875 1.92984 1.91452 1.93805 1.85511 1.91438 1.91098 1.93940 1.91068 1.92717 1.86040 2.16415 2.30080 1.81819 2.15979 1.96891 2.15435 2.14018 2.24718 1.89394 2.06250 2.14216 2.07724 2.10066 2.06375 2.11796 2.11314 2.06020 2.10891 2.14971 2.03987 2.09294 2.08788 2.09938 2.09583 2.09942 2.08591 2.09786 1.85855 1.85698 1.93079 1.93617 1.88064 1.99635 0.55527 -2.62563 2.84592 -1.42274 0.70880 -0.01976 -3.10041 -3.06142 0.01950 0.01088 3.09180 1.00815 -2.07844 -2.05900 1.13759 3.13746 0.01313 -1.12356 3.03884 0.99466 3.03606 0.91528 -1.12890 0.99320 -1.12758 3.11142 0.78964 -1.31199 2.93423 2.91966 0.81803 -1.21894 -1.32172 2.85983 0.82286 0.82146 -1.27551 2.95724 2.94848 0.85151 -1.19892 -1.29329 2.89293 0.84249 -0.26632 2.88693 1.83181 -1.29812 -2.40606 0.74720 2.86313 -0.29754 -1.32291 1.79962 0.72008 -2.44058 -3.13456 0.02423 -0.00193 -3.12632 -0.08607 3.12106 3.06549 -0.01056 -3.13513 -0.03631 -0.04643 3.05238 0.03429 3.12848 -3.05187 0.04233 3.12549 0.02435 0.02802 -3.07312 3.07976 -0.04685 -0.01584 3.14074 0.03856 -3.10091 -3.14099 0.00272 3.13672 -0.00698 -0.01983 3.11966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000049 0.005683 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.592711e-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 1 2 3 4 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 20 22 15 18 21 22 22 19 22 8 15 16 14 10 11 23 24 12 25 26 13 27 28 14 29 30 14 15 17 18 19 31 20 21 21 32 33 1.7873 1.8075 1.8012 1.4021 1.4411 1.4175 1.4074 1.414 1.3937 1.4255 1.3656 1.5509 1.5537 1.106 1.1085 1.5528 1.1059 1.1083 1.5077 1.1089 1.1066 1.5072 1.1086 1.1052 1.4352 1.394 1.4149 1.4156 1.4079 1.0935 1.409 1.4156 1.4053 1.0925 1.1056 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 19 8 8 15 7 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 14 8 8 12 1 1 7 7 7 17 16 16 19 2 2 16 6 6 17 18 18 21 3 3 19 4 4 4 5 5 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 22 15 16 16 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 15 15 12 13 13 7 13 13 17 18 18 19 31 31 16 20 20 17 21 21 21 32 32 19 20 20 5 6 33 6 33 33 117.8197 110.5751 119.3589 129.956 103.9106 111.8001 109.9919 109.0217 109.3443 109.555 107.0076 111.7188 109.921 109.2202 109.297 109.5609 107.0069 109.8169 109.366 110.5636 109.6994 111.0479 106.276 109.695 109.495 111.1191 109.476 110.4172 106.579 123.9939 131.8269 104.1767 123.7505 112.8123 123.4297 122.624 128.7555 108.5131 118.1768 122.7242 119.0268 120.3513 118.2531 121.3489 121.0743 118.0535 120.8185 123.1573 116.8725 119.9321 119.643 120.2763 120.0754 120.3015 119.5203 120.178 106.5077 106.4004 110.6309 110.9161 107.7406 114.3858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 22 22 19 19 19 15 16 8 8 16 16 8 8 15 15 7 7 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 27 27 28 28 10 10 29 29 30 30 11 11 15 15 11 11 14 14 7 7 18 18 7 7 17 17 16 16 31 31 2 2 16 16 6 6 17 17 18 18 32 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 22 22 22 8 8 15 15 15 15 16 16 16 16 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 17 21 4 5 33 14 14 1 13 1 13 17 18 17 18 12 13 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 15 14 15 14 15 8 13 8 13 8 13 8 12 8 12 1 7 1 7 19 31 19 31 2 20 2 20 6 21 6 21 21 32 21 32 3 20 3 20 3 19 3 31.6902 -150.5576 163.0906 -81.4686 40.6321 -1.0934 -177.6535 -175.4353 1.0994 0.6528 177.1875 57.9246 -118.9523 -117.8729 65.2503 179.7423 0.7065 -64.3526 174.133 57.0156 173.9691 52.4547 -64.6627 56.9263 -64.5882 178.2945 45.2367 -75.1912 168.1196 167.2874 46.8595 -69.8298 -75.7331 163.839 47.1497 47.0514 -73.1068 169.427 168.9258 48.7677 -68.6985 -74.1194 165.7225 48.2563 -15.2693 165.4039 104.9564 -74.3704 -137.866 42.8073 164.0159 -17.049 -75.8144 103.1207 41.2238 -139.8411 -179.5569 1.4036 -0.0743 -179.1138 -4.9339 178.809 175.6418 -0.6153 -179.6457 -2.0972 -2.6505 174.898 1.981 179.2668 -174.8705 2.4154 179.0696 1.3833 1.5983 -176.0881 176.4702 -2.683 -0.8957 179.9511 2.2155 -177.6596 -179.9558 0.1691 179.7111 -0.4128 -1.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.51840639999983 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.826613 0.000000 6.779890 5.366829 0.000000 7.342039 7.876272 4.446424 0.000000 6.962772 7.204960 4.890789 2.116109 0.000000 6.055584 5.865809 2.807041 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9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 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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 0.74381 1.22404 0.97471 1.00843 1.09972 0.88881 1.80166 1.80243 1.78490 0.22665 0.22708 0.22792 0.91813 0.92254 0.70577 0.88252 0.92937 0.55614 0.74382 1.22403 0.97461 1.00928 1.09291 0.91838 1.79448 1.79207 1.80227 0.22726 0.22757 0.22723 0.82649 0.79494 0.91862 0.73702 0.68840 0.94044 0.74382 1.22403 0.97461 1.00934 1.09523 0.91425 1.78352 1.80308 1.80213 0.22817 0.22655 0.22733 0.68715 0.93647 0.91608 0.51323 0.89453 0.94144 1.13096 0.86130 1.03018 0.89125 1.14687 1.38709 1.41004 0.31238 0.46531 0.48501 1.13097 0.86130 1.02849 0.89725 1.41109 1.38614 1.14629 0.48917 0.47235 0.31196 1.13230 0.85929 0.95018 0.88005 1.16134 0.99150 1.30906 0.34655 0.13072 0.47033 1.15921 0.83096 0.82761 0.72075 0.97909 1.15666 0.93240 0.12177 0.40920 0.10456 1.15996 0.83001 0.89922 0.83078 0.94336 0.92112 0.98377 0.07193 0.26673 0.16513 1.17428 0.81427 0.72326 0.62488 0.90142 0.89717 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1.17462 0.81403 0.81478 0.38963 0.83360 0.77136 0.81156 0.10128 0.08148 0.08652 0.51488 0.27399 0.51352 0.27688 0.51494 0.27195 0.51317 0.27500 0.50961 0.26446 0.51086 0.26390 0.50973 0.26433 0.50883 0.25662 0.51004 0.20650 0.50641 0.21434 0.51036 0.27491 3.3509 -0.6619 2.1118 4.0158 -148.2652 -141.2989 -150.1335 -8.3427 -4.7556 -3.0040 -1.6993 5.2670 -3.5677 -8.3427 -4.7556 -3.0040 194.7796 -105.4941 -61.0913 6.4202 -11.7666 -13.8360 16.9460 -39.3795 -12.0375 12.0635 -9379.6008 -2333.7671 -1143.1422 -67.2571 -154.2132 95.0599 -192.7028 -119.0277 -180.1775 -1971.3748 -1717.0794 -605.2213 -74.7286 -70.4634 41.6582 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 0 356.51840639999983 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536386 0.000000 7.036800 5.524276 0.000000 7.902933 8.131726 4.675844 0.000000 6.889046 7.199166 5.317665 2.278330 0.000000 6.455487 6.032367 2.979808 2.249622 2.346382 0.000000 2.796882 3.138923 6.055204 6.595731 5.058333 4.921674 0.000000 4.017110 4.126009 6.836487 6.908868 5.023282 5.360724 1.413959 0.000000 4.996956 6.835433 10.698555 10.242778 8.335871 9.134121 4.667311 4.223139 0.000000 5.685634 6.736048 10.583565 10.262770 8.206383 9.029313 4.624166 3.794462 1.550871 0.000000 3.530308 5.598203 9.686951 9.682169 7.977021 8.418313 3.748987 3.765300 1.553720 2.570790 0.000000 5.397536 6.104575 9.362037 8.907156 6.795602 7.670754 3.655182 2.534465 2.568798 1.552806 3.108712 0.000000 2.873462 4.488868 8.272463 8.382215 6.670760 6.995556 2.262617 2.333388 2.505130 2.860557 1.507738 2.591319 0.000000 3.993866 4.774726 8.095458 7.981262 6.043423 6.589063 2.189207 1.365623 2.871376 2.502046 2.598649 1.507173 1.435246 0.000000 1.787258 3.446443 7.050005 7.543681 6.087859 6.025097 1.393710 2.307991 3.865261 4.213369 2.649487 3.688462 1.393997 2.232302 0.000000 3.298644 2.812850 4.630436 5.667869 4.465766 3.767657 1.425481 2.451053 6.084534 6.014916 5.116063 4.936566 3.660440 3.542729 2.554633 0.000000 4.297146 4.117510 4.106556 4.287935 3.096166 2.484813 2.436936 3.034502 6.799416 6.717802 6.007944 5.464133 4.554481 4.227933 3.588124 1.414892 0.000000 3.590145 1.807475 4.090599 6.328104 5.490627 4.229228 2.493511 3.560220 7.014213 6.926114 5.890181 5.973371 4.529947 4.574480 3.319084 1.415584 2.439157 0.000000 5.259149 4.619081 2.796628 3.561212 3.091378 1.417452 3.734279 4.367989 8.200017 8.104067 7.357245 6.825500 5.911427 5.609654 4.844250 2.448920 1.407891 2.813833 0.000000 4.704473 2.765438 2.777320 5.867540 5.495029 3.711730 3.776383 4.752024 8.382451 8.280059 7.265005 7.242445 5.896459 5.878722 4.653210 2.456182 2.824574 1.408991 2.445206 0.000000 5.428053 4.080695 1.801156 4.553544 4.460069 2.413948 4.254104 5.076017 8.902013 8.796903 7.902630 7.608438 6.476370 6.309240 5.276244 2.829357 2.444404 2.432871 1.415626 1.405321 0.000000 6.613664 6.875364 4.269111 1.402080 1.441084 1.407370 5.195491 5.531754 8.920846 8.932283 8.326650 7.592774 7.000451 6.609364 6.161237 4.310620 2.920929 5.087209 2.419058 4.824610 3.639767 0.000000 5.688165 7.608823 11.711159 11.307120 9.421025 10.212505 5.677308 5.289453 1.105964 2.191159 2.185314 3.522959 3.449573 3.932183 4.763916 7.093466 7.863148 7.945916 9.257069 9.330640 9.914278 9.991283 0.000000 5.246439 7.366983 10.731390 9.798247 7.886457 8.913316 4.850040 4.370653 1.108458 2.180474 2.189892 2.777271 2.882064 3.117913 4.135415 6.211661 6.717400 7.292905 8.114981 8.601751 8.960062 8.535512 1.780167 0.000000 6.751944 7.799227 11.504042 10.927131 8.795154 9.810264 5.624151 4.669844 2.190197 1.105897 3.524155 2.183847 3.924379 3.449136 5.279935 6.989545 7.589254 7.947963 8.970733 9.278589 9.732497 9.639314 2.482111 2.546249 0.000000 5.752370 6.405334 10.687619 10.827967 8.818820 9.410090 4.789627 4.058432 2.182920 1.108280 2.783190 2.189033 3.096206 2.864761 4.352445 6.150063 7.028892 6.865890 8.375138 8.240334 8.909463 9.465042 2.550707 3.093604 1.779962 0.000000 3.737093 5.440852 10.035963 10.472398 8.814405 9.052500 4.211170 4.314464 2.187766 2.938492 1.108890 3.693462 2.151759 3.217282 3.080131 5.525529 6.591347 6.070050 7.890583 7.463228 8.267977 9.095763 2.433993 3.088664 3.880452 2.722601 0.000000 3.314611 6.015094 9.864590 9.691078 8.135156 8.574760 4.187365 4.442269 2.201456 3.522637 1.106591 4.022017 2.167085 3.411233 2.933873 5.443952 6.256054 6.219526 7.560044 7.534235 8.120671 8.380025 2.597526 2.458539 4.364732 3.838059 1.772570 0.000000 5.888024 6.871828 9.579354 8.565112 6.389719 7.583648 4.110853 2.957326 2.919963 2.188394 3.668130 1.108567 3.195441 2.148168 4.220519 5.303060 5.565762 6.494125 6.914109 7.684833 7.864852 7.320678 3.866945 2.694072 2.445322 3.091846 4.448912 4.389801 0.000000 6.095575 6.196702 9.393727 9.145796 6.996307 7.805122 4.042460 2.760975 3.526201 2.206639 4.033652 1.105168 3.406533 2.157573 4.336971 5.177284 5.693968 6.108555 6.972298 7.316646 7.692474 7.853386 4.370448 3.830587 2.595473 2.472204 4.436370 5.018905 1.774677 0.000000 4.634277 4.966970 4.982172 4.094963 2.443715 2.763777 2.622386 2.836054 6.399929 6.316233 5.811900 4.996440 4.409461 3.925891 3.702421 2.159254 1.093483 3.419949 2.186255 3.916434 3.444170 2.705900 7.488299 6.169378 7.093728 6.782352 6.540957 6.050156 4.900037 5.288339 0.000000 5.284448 2.884987 2.907695 6.703706 6.514034 4.582005 4.664616 5.656086 9.157166 9.047361 7.972091 8.087578 6.670125 6.727681 5.418728 3.445500 3.916951 2.175081 3.435694 1.092502 2.169631 5.768910 10.055992 9.458402 10.066166 8.903761 8.047061 8.242874 8.610327 8.116266 5.008412 0.000000 5.932871 6.700537 4.637229 2.068929 2.066387 2.118448 4.912102 5.418697 8.452631 8.647840 7.782966 7.423306 6.548046 6.358743 5.671621 4.137929 2.881148 4.975655 2.654603 4.856868 3.835221 1.105575 9.486891 8.032186 9.391595 9.209900 8.575621 7.709751 7.153850 7.830965 2.641834 5.817209 0.000000 0.3213570 0.1232664 0.1006472 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= 251 251 251 251 252 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13861 NPrTT= 69127 LenC2= 11160 LenP2D= 34240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 249 250 250 250 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2302.87263439467 -2302.88128395299 -0.008649558323 -2303.16305977110 -0.281775818112 -2303.12454449085 0.038515280254 -2303.23301386604 -0.108469375189 -2303.23931980779 -0.006305941757 -2303.24001797515 -0.000698167354 -2303.24018998829 -0.000172013146 -2303.24019958840 -0.000009600106 -2303.24029999379 -0.000100405392 -2303.24030275721 -0.000002763414 -2303.24030165835 0.000001098860 -2303.24030336439 -0.000001706046 -2303.24030339043 -0.000000026035 -2303.24030339180 -0.000000001373 -2303.24030339196 -0.000000000155 -2303.24030339199 -0.000000000039 -2303.24030339196 0.000000000034 -2303.24030339 18 2.296453613347e+03 -9.910192476499e+03 3.075395122820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234076 IEndB= 234076 NGot= 402653184 MDV= 402506771 LenX= 402506771 LenY= 402435574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31836509e+00 -2.60405462e-01 8.30843496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 9 9 8 7 7 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 -0.016601437 0.008991686 0.050465853 0.033404194 0.035618502 0.003678230 -0.046958708 0.012750841 0.001124907 -0.048724699 -0.031068346 0.031315267 0.031890492 -0.032111729 -0.057175420 0.001613549 -0.001507152 0.010897641 -0.006350409 0.003116073 0.023137214 0.004268791 -0.003855553 -0.026726647 0.005369819 -0.004339758 0.003161205 0.005876503 0.001755840 -0.003538274 0.008239451 0.001076105 0.014285060 -0.000005799 -0.002998012 -0.015238138 -0.006374688 -0.000171006 -0.014905587 -0.009945948 0.005661216 0.021979827 0.008909598 -0.007240577 -0.054730080 0.013321500 -0.007082754 0.000564624 0.002850090 0.000667339 -0.001190272 -0.022928632 -0.024421957 -0.002248319 -0.001738578 0.010526093 0.001066022 0.000784044 0.006442333 0.000901565 0.036798747 -0.008599553 -0.001558080 0.002090368 0.039708211 0.013493231 0.000392933 0.000434013 0.000466257 -0.000923409 -0.000478375 -0.000994096 -0.000139872 -0.000480341 -0.000331761 -0.000398072 0.000499131 0.001053644 0.001274160 -0.001750074 -0.000426252 0.001144402 0.000736954 -0.000357708 0.001689605 0.000884071 0.000810383 -0.000460763 -0.001395229 0.002023771 0.001697527 -0.000795526 -0.000746473 0.000272179 -0.001315434 -0.000060422 -0.000336939 0.000742968 -0.000197172 0.057175420 0.016858081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2303.27391358937 -2303.27395059641 -0.000037007044 -2303.27395004756 0.000000548847 -2303.27395105640 -0.000001008839 -2303.27395109061 -0.000000034212 -2303.27395111784 -0.000000027227 -2303.27395111857 -0.000000000731 -2303.27395111858 -0.000000000003 -2303.27395111862 -0.000000000043 -2303.27395111859 0.000000000025 -2303.27395112 10 2.295184598954e+03 -9.845232081727e+03 3.043661071631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234076 IEndB= 234076 NGot= 402653184 MDV= 402506771 LenX= 402506771 LenY= 402435574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733323 -100.729702 -100.729136 -24.307831 -24.298001 -18.851049 -14.097330 -14.032057 -10.137173 -10.019410 -10.003529 -10.002622 -10.000010 -9.997334 -9.958212 -9.955918 -9.938857 -9.922587 -9.914173 -9.909588 -9.905404 -9.904694 -9.212123 -9.208483 -9.208047 -7.038330 -7.034828 -7.034253 -7.023733 -7.023622 -7.020441 -7.019898 -7.019591 -7.019393 -1.170352 -1.107804 -1.033286 -0.980705 -0.859322 -0.825069 -0.815586 -0.799882 -0.776444 -0.746651 -0.721571 -0.719623 -0.691812 -0.673804 -0.657231 -0.617128 -0.600609 -0.580110 -0.561750 -0.551380 -0.521721 -0.517287 -0.511893 -0.501668 -0.485975 -0.480272 -0.463834 -0.439714 -0.431329 -0.430270 -0.411377 -0.403559 -0.399240 -0.393219 -0.388139 -0.383775 -0.376045 -0.374245 -0.370678 -0.367954 -0.358675 -0.356830 -0.347888 -0.341104 -0.333401 -0.325236 -0.314868 -0.303461 -0.301569 -0.296995 -0.296385 -0.293691 -0.291106 -0.286883 -0.260919 -0.248016 -0.243231 -0.224709 -0.217511 -0.089394 -0.078634 -0.057351 -0.041600 -0.030469 -0.022678 0.016052 0.021422 0.032795 0.046674 0.055895 0.080055 0.085832 0.092852 0.096433 0.106278 0.116344 0.121224 0.136261 0.136521 0.143846 0.155682 0.161904 0.165600 0.171578 0.178274 0.183390 0.188687 0.199424 0.202643 0.209711 0.215744 0.218986 0.221165 0.233233 0.244282 0.256382 0.262103 0.269211 0.270712 0.276276 0.279940 0.283101 0.293373 0.304806 0.312310 0.319633 0.323912 0.329908 0.339758 0.342534 0.348251 0.350964 0.362497 0.364439 0.365421 0.373012 0.378498 0.379436 0.387038 0.391192 0.401232 0.418013 0.421644 0.427622 0.443277 0.453242 0.470643 0.479934 0.485218 0.492549 0.501389 0.508045 0.513448 0.520504 0.528779 0.557530 0.565241 0.569298 0.592293 0.603590 0.615713 0.627431 0.642461 0.657205 0.663980 0.676288 0.683536 0.691070 0.699128 0.716038 0.726097 0.730431 0.740138 0.742971 0.765217 0.775824 0.796025 0.830197 0.841373 0.863376 0.870674 0.881494 0.891061 0.903246 0.916771 0.929555 0.935764 0.955127 0.956215 0.965146 0.971827 0.994177 0.996110 1.026271 1.048064 1.063946 1.068163 1.079679 1.084419 1.091754 1.097892 1.110126 1.133848 1.142002 1.160378 1.190686 1.205799 1.224484 1.268637 1.301995 1.364602 1.382556 1.416643 1.479634 1.510606 1.688357 1.773314 1.966002 5.832536 5.853885 5.875156 5.881967 5.884250 5.885617 5.891285 5.896336 5.941090 8.782867 8.849867 8.912773 22.221208 22.305541 22.354082 22.480754 22.537138 22.551865 22.579546 22.606084 22.618908 22.649034 22.655984 22.676773 22.738330 22.750232 31.484670 31.542695 41.499211 52.885070 52.966370 217.681502 217.762549 217.836793 137.016799 137.016872 137.016821 37.167334 37.167982 29.114350 22.044881 22.047380 15.964405 15.955965 15.955328 15.955275 15.955425 15.955333 15.953790 15.952915 15.953410 15.953210 15.957541 15.957074 15.958689 15.958547 21.398571 21.398445 21.398311 20.478784 20.478645 20.478685 20.498330 20.498272 20.497962 20.497930 20.498672 20.498084 3.334179 3.862490 2.755313 1.895349 1.808267 2.330010 2.620753 2.279584 2.158768 1.783581 2.128187 2.132136 1.943909 1.630653 2.233697 1.786142 1.703001 1.725557 1.574816 1.591677 2.107273 1.928136 2.243168 1.678218 1.789290 1.826154 1.965933 1.547848 1.124067 1.413658 1.458915 1.507031 2.279984 0.981647 2.372257 1.562092 2.311318 1.980055 1.897401 2.532309 1.717339 2.752727 2.393645 1.346002 2.519505 2.264653 1.931511 2.186155 1.626578 1.580171 1.247571 2.003878 2.222968 2.431856 1.759153 1.957002 1.883009 1.704252 1.679483 1.634860 1.736226 2.697251 2.154702 2.813780 2.835525 1.690250 2.886824 3.595881 2.320586 2.630397 1.551127 1.344392 2.056455 1.114631 1.260693 1.624063 1.405660 1.561369 1.726395 1.507711 1.383780 1.459091 1.937695 1.466112 1.396008 1.362298 1.372992 1.845630 1.426396 1.371353 1.803310 1.550244 1.527649 1.723906 1.741041 1.509752 1.715000 1.678238 1.480121 1.698220 1.605471 1.637316 1.516401 1.610911 1.608420 1.844708 1.731776 1.715834 1.791602 1.896907 2.101021 1.727461 1.988724 2.050369 1.709892 2.120093 2.134274 2.102288 1.691236 1.912616 1.768395 2.030882 2.094178 1.743025 1.875053 2.335675 2.381319 2.139932 1.892812 2.452882 2.635247 2.436510 2.523688 2.274154 2.561979 2.155622 2.906445 2.686424 2.705674 2.977586 2.648917 2.268649 2.338234 3.016462 2.214921 2.483863 2.841367 2.945245 2.483903 2.835675 2.867982 2.944315 2.601684 2.584028 2.733683 2.928073 2.720405 2.983067 2.844395 3.025467 2.913073 2.911369 2.942520 2.955067 3.075064 2.985544 2.948712 3.038254 3.024916 3.113755 3.116219 2.977851 3.079487 2.914224 3.257774 3.075033 2.964342 2.998912 3.127983 2.796946 2.995590 2.676091 2.744652 3.124909 3.022724 3.639301 3.067811 3.510537 2.681834 3.414369 3.130944 2.993458 2.780157 4.283614 3.998259 5.532611 6.183503 6.240318 16.521036 16.516000 16.518303 16.550706 16.562571 16.559304 16.555657 16.529272 16.502072 34.852319 34.902957 34.942899 57.405384 57.387691 57.411777 57.407798 57.415474 57.408284 57.414632 57.404209 57.395437 57.398217 57.374838 57.386513 57.385759 57.391116 80.073436 80.062168 105.844792 135.444045 135.439565 561.918602 562.008386 562.092148 2.295184598954D+03 PT4373.300S 2017-10-11T12:31:13.000+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 Cl Cl Cl F F O N N 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 0.075375 0.060174 0.079029 -0.120386 -0.135010 -0.231302 -0.242194 -0.072022 -0.412972 -0.405805 -0.511114 -0.458323 0.397918 -0.009991 -0.412028 0.700296 -0.516712 -0.414308 0.551113 -0.162138 -0.415505 0.121144 0.211123 0.209603 0.213104 0.211828 0.225928 0.225240 0.225935 0.234558 0.283460 0.279257 0.214724 0.00000 -18.85105 -14.09733 -14.03206 -10.13717 -10.01941 -10.00353 -10.00262 -10.00001 -9.99733 -9.95821 -9.95592 -9.93886 -9.92259 -9.91417 -9.90959 -9.90540 -9.90469 -9.21212 -9.20848 -9.20805 -7.03833 -7.03483 -7.03425 -7.02373 -7.02362 -7.02044 -7.01990 -7.01959 -7.01939 -1.17035 -1.10780 -1.03329 -0.98071 -0.85932 -0.82507 -0.81559 -0.79988 -0.77644 -0.74665 -0.72157 -0.71962 -0.69181 -0.67380 -0.65723 -0.61713 -0.60061 -0.58011 -0.56175 -0.55138 -0.52172 -0.51729 -0.51189 -0.50167 -0.48597 -0.48027 -0.46383 -0.43971 -0.43133 -0.43027 -0.41138 -0.40356 -0.39924 -0.39322 -0.38814 -0.38378 -0.37604 -0.37425 -0.37068 -0.36795 -0.35868 -0.35683 -0.34789 -0.34110 -0.33340 -0.32524 -0.31487 -0.30346 -0.30157 -0.29699 -0.29638 -0.29369 -0.29111 -0.28688 -0.26092 -0.24802 -0.24323 -0.22471 -0.21751 -0.08939 -0.07863 -0.05735 -0.04160 -0.03047 -0.02268 0.01605 0.02142 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-0.02792 0.02574 -0.00278 -0.02829 -0.20917 -0.00088 0.00648 0.00344 -0.04861 0.00510 0.00481 0.02854 0.03078 -0.00400 -0.00182 0.00307 0.00530 -0.01054 -0.00333 0.06191 0.01865 0.05216 -0.00518 0.00505 -0.00037 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22400 0.97517 1.00870 1.10017 0.90546 1.80216 1.80182 1.78323 0.22698 0.22742 0.22867 0.91995 0.91107 0.67638 0.91985 0.93335 0.59558 0.74385 1.22400 0.97502 1.00949 1.09436 0.92598 1.79482 1.79034 1.80205 0.22762 0.22819 0.22752 0.82575 0.76677 0.91259 0.78487 0.70715 0.94932 0.74385 1.22400 0.97494 1.00973 1.09608 0.92105 1.78182 1.80273 1.80258 0.22883 0.22696 0.22754 0.65846 0.92732 0.91882 0.54814 0.92069 0.95946 1.13103 0.86126 1.03196 0.90784 1.15631 1.33919 1.41534 0.35611 0.45434 0.49647 1.13104 0.86128 1.02809 0.92114 1.29576 1.35036 1.25703 0.45236 0.47701 0.41787 1.13231 0.85933 0.94840 0.88867 1.18352 0.97741 1.28792 0.37071 0.12024 0.44797 1.15922 0.83095 0.82896 0.72503 0.98299 1.13989 0.94089 0.11152 0.40304 0.10723 1.16010 0.82987 0.90837 0.85737 0.95574 0.91434 0.93817 0.09606 0.25691 0.16668 1.17430 0.81428 0.72288 0.63189 0.90367 0.89343 0.85477 0.19310 0.16581 0.05762 1.17430 0.81428 0.72263 0.63184 0.86777 0.91832 0.86646 0.12035 0.20750 0.08067 1.17424 0.81423 0.72228 0.64816 0.85752 0.91341 0.90895 0.11259 0.17608 0.17855 1.17424 0.81423 0.72412 0.63138 0.85715 0.92253 0.90488 0.06905 0.19338 0.16631 1.17427 0.81398 0.74657 0.36353 0.89854 0.83606 0.89161 -0.19495 0.16866 -0.11122 1.17437 0.81395 0.76437 0.40261 0.85886 0.81419 0.90286 0.01023 0.19781 0.06256 1.17436 0.81399 0.73309 0.75293 0.89509 0.90417 0.75386 0.12850 0.22186 -0.01420 1.17430 0.81402 0.75993 0.28576 0.82389 0.91329 0.85664 -0.11728 -0.37611 0.16566 1.17431 0.81399 0.75129 0.56229 0.89561 0.94147 0.80177 0.10337 0.22759 0.22840 1.17445 0.81385 0.73969 0.74502 0.87615 0.83231 0.83914 0.10200 -0.00777 0.24826 1.17438 0.81398 0.76894 0.28105 0.86514 0.83905 0.84662 -0.06799 -0.18927 0.17350 1.17435 0.81404 0.75244 0.51363 0.89157 0.94277 0.79292 -0.04195 0.13376 0.20397 1.17442 0.81394 0.73831 0.73922 0.78695 0.92354 0.84750 -0.01764 0.10016 0.24434 1.17476 0.81404 0.80729 0.41929 0.72592 0.73734 0.89279 0.07464 0.07662 0.12075 0.51440 0.27356 0.51303 0.27727 0.51461 0.27185 0.51284 0.27597 0.51062 0.26106 0.51123 0.25806 0.51043 0.26078 0.51040 0.25089 0.50346 0.18555 0.50552 0.20819 0.51060 0.26949 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 Cl Cl Cl F F O N N 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 0.016187 0.010328 0.027004 -0.149856 -0.191947 -0.216490 -0.229717 -0.083616 -0.411751 -0.404115 -0.506022 -0.457258 0.412945 -0.001811 -0.363655 0.699892 -0.500101 -0.363111 0.494594 -0.177499 -0.350742 0.156553 0.212036 0.209697 0.213541 0.211193 0.228327 0.230709 0.228790 0.238711 0.310991 0.286291 0.219902 0.00000 1.45338846e+00 1.71136167e-02 9.09734601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6941 0.0435 2.3123 4.3584 -144.1530 -146.6260 -150.2835 -10.2149 -7.9425 -4.1223 2.8678 0.3948 -3.2627 -10.2149 -7.9425 -4.1223 186.3293 -111.0607 -77.1755 14.5659 -22.6611 -6.7311 15.7850 -46.2259 -11.5109 15.6075 -9202.5634 -2611.7983 -1232.1777 -15.7080 -273.2929 90.8386 -374.7640 -196.6129 -357.0433 -2004.4045 -1718.5997 -655.5012 -145.6325 -117.7776 53.9675 0 -2303.2739511 4.278E-9 1.009E-4 2.1321632,0.2935459,-2.4257091,-7.5945412,-5.905047,-3.0647946 C01 [X(C14H11Cl3F2N2O1)] 1.4533885 0.0171136 0.9097346 @ -0.000062770 0.000071245 0.000186662 0.000100952 0.000101885 0.000042817 -0.000177801 0.000028729 -0.000006796 -0.000176288 -0.000114711 -0.000040900 -0.000247050 0.000074856 0.000219444 -0.000192919 0.000078992 -0.000088237 0.000044990 0.000029599 -0.000031559 -0.000102952 -0.000037453 0.000047371 -0.000000372 -0.000029111 0.000007080 0.000010372 0.000017090 -0.000025671 0.000001171 0.000007476 0.000042127 -0.000021645 -0.000007374 -0.000032859 0.000021374 -0.000013626 0.000004668 0.000114717 0.000018733 0.000039738 0.000008319 -0.000070787 -0.000257558 0.000050204 0.000057277 0.000044687 0.000060010 0.000053778 -0.000008309 -0.000204285 -0.000252552 -0.000085767 -0.000009092 0.000079535 0.000036842 -0.000032845 0.000117033 0.000036738 0.000367570 -0.000115294 -0.000008287 0.000505816 -0.000102110 -0.000130659 -0.000007098 0.000004426 -0.000005608 0.000001164 0.000001759 0.000003881 -0.000000419 0.000000465 0.000013204 -0.000003541 0.000000731 0.000007222 -0.000006149 0.000000912 -0.000018554 -0.000019289 0.000001904 -0.000016154 -0.000000047 0.000008548 0.000024487 0.000008490 0.000009289 0.000007708 0.000000741 0.000007141 0.000005871 -0.000001156 -0.000014195 -0.000005228 -0.000030170 -0.000014191 -0.000008400 356.51840639999983 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184763 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H11Cl3F2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.51840639999983 0 1 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2056.inp" -scrdir="/scratch/" chk=000184763-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184763 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 35 35 35 19 19 16 14 14 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 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 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| 0.000490 0.000113 0.023568 0.007158 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.111814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.1124748877 266 608 266 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 33 33 33 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 0 356.51840639999983 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536387 0.000000 7.036800 5.524276 0.000000 7.902933 8.131726 4.675844 0.000000 6.889046 7.199166 5.317665 2.278330 0.000000 6.455486 6.032367 2.979808 2.249622 2.346381 0.000000 2.796882 3.138924 6.055204 6.595731 5.058333 4.921673 0.000000 4.017109 4.126009 6.836487 6.908868 5.023282 5.360723 1.413959 0.000000 4.996956 6.835433 10.698554 10.242778 8.335871 9.134120 4.667311 4.223138 0.000000 5.685634 6.736049 10.583564 10.262770 8.206383 9.029313 4.624166 3.794462 1.550871 0.000000 3.530307 5.598203 9.686950 9.682169 7.977021 8.418312 3.748986 3.765300 1.553720 2.570790 0.000000 5.397536 6.104576 9.362037 8.907156 6.795602 7.670754 3.655182 2.534465 2.568798 1.552807 3.108713 0.000000 2.873462 4.488869 8.272463 8.382214 6.670760 6.995555 2.262617 2.333388 2.505130 2.860557 1.507737 2.591319 0.000000 3.993865 4.774727 8.095458 7.981262 6.043424 6.589063 2.189208 1.365624 2.871375 2.502046 2.598649 1.507173 1.435245 0.000000 1.787257 3.446444 7.050005 7.543681 6.087859 6.025096 1.393711 2.307991 3.865261 4.213370 2.649487 3.688462 1.393998 2.232302 0.000000 3.298643 2.812850 4.630436 5.667869 4.465767 3.767657 1.425481 2.451053 6.084534 6.014916 5.116063 4.936565 3.660440 3.542729 2.554632 0.000000 4.297146 4.117511 4.106556 4.287935 3.096166 2.484813 2.436936 3.034502 6.799415 6.717802 6.007944 5.464133 4.554480 4.227933 3.588123 1.414893 0.000000 3.590144 1.807476 4.090599 6.328104 5.490626 4.229228 2.493511 3.560220 7.014213 6.926114 5.890180 5.973371 4.529947 4.574481 3.319085 1.415585 2.439157 0.000000 5.259148 4.619081 2.796629 3.561212 3.091378 1.417452 3.734279 4.367988 8.200017 8.104067 7.357244 6.825500 5.911427 5.609654 4.844250 2.448920 1.407891 2.813832 0.000000 4.704472 2.765438 2.777320 5.867540 5.495029 3.711731 3.776383 4.752024 8.382451 8.280059 7.265004 7.242445 5.896459 5.878723 4.653209 2.456182 2.824574 1.408991 2.445206 0.000000 5.428053 4.080695 1.801156 4.553544 4.460070 2.413949 4.254104 5.076017 8.902012 8.796903 7.902630 7.608438 6.476370 6.309241 5.276244 2.829358 2.444405 2.432870 1.415627 1.405321 0.000000 6.613663 6.875364 4.269111 1.402080 1.441084 1.407369 5.195490 5.531753 8.920845 8.932283 8.326649 7.592773 7.000451 6.609363 6.161236 4.310620 2.920929 5.087208 2.419058 4.824609 3.639767 0.000000 5.688165 7.608824 11.711159 11.307120 9.421026 10.212505 5.677308 5.289453 1.105965 2.191159 2.185314 3.522960 3.449573 3.932183 4.763916 7.093466 7.863148 7.945916 9.257068 9.330640 9.914279 9.991283 0.000000 5.246439 7.366983 10.731390 9.798247 7.886457 8.913316 4.850039 4.370652 1.108458 2.180473 2.189892 2.777271 2.882063 3.117912 4.135414 6.211660 6.717399 7.292904 8.114980 8.601751 8.960062 8.535512 1.780167 0.000000 6.751944 7.799228 11.504042 10.927131 8.795154 9.810264 5.624151 4.669844 2.190197 1.105897 3.524156 2.183848 3.924379 3.449135 5.279935 6.989544 7.589254 7.947963 8.970733 9.278589 9.732497 9.639314 2.482112 2.546249 0.000000 5.752370 6.405335 10.687619 10.827967 8.818821 9.410090 4.789627 4.058432 2.182920 1.108280 2.783190 2.189033 3.096206 2.864761 4.352446 6.150062 7.028892 6.865890 8.375138 8.240334 8.909463 9.465042 2.550708 3.093603 1.779962 0.000000 3.737093 5.440852 10.035963 10.472398 8.814405 9.052500 4.211170 4.314463 2.187766 2.938491 1.108890 3.693463 2.151759 3.217282 3.080131 5.525528 6.591347 6.070050 7.890582 7.463227 8.267977 9.095763 2.433992 3.088663 3.880452 2.722601 0.000000 3.314611 6.015094 9.864590 9.691077 8.135156 8.574759 4.187365 4.442269 2.201456 3.522636 1.106591 4.022017 2.167085 3.411232 2.933873 5.443952 6.256054 6.219527 7.560044 7.534235 8.120672 8.380025 2.597525 2.458538 4.364732 3.838059 1.772570 0.000000 5.888024 6.871829 9.579354 8.565112 6.389719 7.583648 4.110853 2.957326 2.919962 2.188394 3.668130 1.108567 3.195441 2.148168 4.220520 5.303060 5.565762 6.494125 6.914108 7.684833 7.864852 7.320678 3.866946 2.694071 2.445322 3.091847 4.448912 4.389801 0.000000 6.095575 6.196703 9.393727 9.145796 6.996308 7.805122 4.042460 2.760975 3.526201 2.206639 4.033652 1.105167 3.406533 2.157573 4.336972 5.177284 5.693968 6.108556 6.972297 7.316647 7.692475 7.853386 4.370449 3.830587 2.595473 2.472204 4.436370 5.018905 1.774677 0.000000 4.634277 4.966971 4.982172 4.094963 2.443715 2.763777 2.622387 2.836054 6.399929 6.316234 5.811900 4.996440 4.409461 3.925891 3.702422 2.159255 1.093483 3.419950 2.186255 3.916434 3.444171 2.705899 7.488300 6.169378 7.093729 6.782353 6.540958 6.050157 4.900037 5.288340 0.000000 5.284448 2.884986 2.907695 6.703706 6.514034 4.582006 4.664616 5.656086 9.157165 9.047361 7.972091 8.087577 6.670125 6.727682 5.418727 3.445500 3.916952 2.175081 3.435694 1.092502 2.169631 5.768910 10.055992 9.458401 10.066165 8.903760 8.047061 8.242874 8.610327 8.116266 5.008412 0.000000 5.932870 6.700537 4.637229 2.068930 2.066388 2.118448 4.912102 5.418697 8.452631 8.647840 7.782966 7.423306 6.548046 6.358743 5.671620 4.137929 2.881148 4.975655 2.654602 4.856867 3.835221 1.105575 9.486891 8.032186 9.391595 9.209900 8.575620 7.709750 7.153851 7.830965 2.641834 5.817209 0.000000 C14H11Cl3F2N2O 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 0 356.51840639999983 AuxInfo=1/0/N:9,10,11,12,20,17,13,18,21,14,16,19,15,22,2,3,1,4,5,8,7,6/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:33ClClClFFONN2CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s7;;s9;s9;s10;s11;s8s12s13;s1s7s13;s7;s16;s2s16;s6s17;s18;s3s19s20;s4s5s6;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213569 0.1232664 0.1006472 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= 13861 NPrTT= 69127 LenC2= 11160 LenP2D= 34240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 250 250 250 250 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2302.92543645699 -2302.90283930701 0.022597149974 -2303.18581945895 -0.282980151941 -2303.18392121958 0.001898239370 -2303.27036729668 -0.086446077097 -2303.27314029836 -0.002773001683 -2303.27356215145 -0.000421853085 -2303.27368029600 -0.000118144555 -2303.27368821842 -0.000007922417 -2303.27391500260 -0.000226784177 -2303.27391783586 -0.000002833256 -2303.27391650466 0.000001331196 -2303.27391861252 -0.000002107859 -2303.27391870373 -0.000000091209 -2303.27391870699 -0.000000003267 -2303.27391870721 -0.000000000218 -2303.27391870733 -0.000000000124 -2303.27391870724 0.000000000097 -2303.27391871 18 2.295184743648e+03 -9.845232140891e+03 3.043661003648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234508 IEndB= 234508 NGot= 402653184 MDV= 402506339 LenX= 402506339 LenY= 402435142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.82D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.24D+02 1.69D+00. 99 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 6.74D-01 1.25D-01. 99 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.37D-03 3.86D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.55D-07 6.14D-05. 20 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.26D-11 6.46D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.59D-15 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.628 -11.493 192.065 2.817 -8.347 131.855 465.723 -8.247 360.285 1.328 -27.839 234.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3834.100S 2017-10-11T12:47:20.000+02:00 -100.73331 -100.72971 -100.72914 -24.30783 -24.29800 -18.85107 -14.09733 -14.03206 -10.13718 -10.01942 -10.00353 -10.00262 -9.99999 -9.99734 -9.95822 -9.95593 -9.93885 -9.92258 -9.91417 -9.90958 -9.90540 -9.90469 -9.21212 -9.20849 -9.20805 -7.03832 -7.03483 -7.03426 -7.02373 -7.02361 -7.02045 -7.01990 -7.01960 -7.01940 -1.17035 -1.10780 -1.03329 -0.98070 -0.85933 -0.82507 -0.81558 -0.79988 -0.77645 -0.74665 -0.72157 -0.71962 -0.69181 -0.67380 -0.65723 -0.61713 -0.60061 -0.58011 -0.56175 -0.55138 -0.52172 -0.51729 -0.51189 -0.50167 -0.48597 -0.48027 -0.46384 -0.43971 -0.43132 -0.43027 -0.41138 -0.40356 -0.39924 -0.39322 -0.38814 -0.38377 -0.37604 -0.37424 -0.37067 -0.36795 -0.35867 -0.35683 -0.34789 -0.34110 -0.33340 -0.32524 -0.31487 -0.30346 -0.30157 -0.29699 -0.29638 -0.29369 -0.29111 -0.28689 -0.26092 -0.24801 -0.24323 -0.22471 -0.21751 -0.08940 -0.07864 -0.05735 -0.04160 -0.03046 -0.02268 0.01606 0.02142 0.03280 0.04667 0.05588 0.08006 0.08584 0.09285 0.09644 0.10628 0.11634 0.12123 0.13627 0.13654 0.14386 0.15569 0.16190 0.16561 0.17160 0.17828 0.18342 0.18872 0.19944 0.20265 0.20973 0.21575 0.21902 0.22117 0.23325 0.24429 0.25640 0.26210 0.26922 0.27072 0.27629 0.27995 0.28309 0.29338 0.30483 0.31231 0.31965 0.32390 0.32990 0.33977 0.34254 0.34824 0.35097 0.36248 0.36445 0.36544 0.37304 0.37851 0.37945 0.38706 0.39121 0.40130 0.41805 0.42166 0.42766 0.44329 0.45326 0.47064 0.47997 0.48525 0.49254 0.50140 0.50805 0.51345 0.52051 0.52879 0.55751 0.56527 0.56930 0.59230 0.60358 0.61573 0.62742 0.64249 0.65721 0.66398 0.67628 0.68353 0.69108 0.69913 0.71605 0.72609 0.73044 0.74014 0.74299 0.76523 0.77583 0.79602 0.83018 0.84137 0.86338 0.87067 0.88148 0.89104 0.90322 0.91676 0.92956 0.93577 0.95512 0.95621 0.96516 0.97183 0.99418 0.99611 1.02629 1.04808 1.06395 1.06819 1.07968 1.08441 1.09175 1.09790 1.11015 1.13386 1.14202 1.16038 1.19067 1.20584 1.22455 1.26864 1.30197 1.36461 1.38257 1.41667 1.47966 1.51063 1.68835 1.77330 1.96602 5.83255 5.85388 5.87517 5.88197 5.88426 5.88561 5.89128 5.89632 5.94111 8.78286 8.84987 8.91279 22.22120 22.30554 22.35409 22.48075 22.53715 22.55186 22.57955 22.60609 22.61890 22.64903 22.65599 22.67678 22.73833 22.75024 31.48467 31.54270 41.49920 52.88507 52.96637 217.68150 217.76255 217.83680 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 Cl Cl Cl F F O N N 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 0.015991 0.010304 0.027002 -0.149855 -0.191950 -0.216517 -0.229885 -0.083636 -0.411674 -0.404139 -0.506066 -0.457120 0.412801 -0.001649 -0.363304 0.699862 -0.500072 -0.363136 0.494661 -0.177533 -0.350740 0.156579 0.212040 0.209664 0.213527 0.211182 0.228318 0.230707 0.228740 0.238678 0.311019 0.286290 0.219908 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 F F O N N C C C C C C C C C C C C C C 0.015991 0.010304 0.027002 -0.149855 -0.191950 -0.216517 -0.229885 -0.083636 0.010030 0.020570 -0.047042 0.010298 0.412801 -0.001649 -0.363304 0.699862 -0.189053 -0.363136 0.494661 0.108758 -0.350740 0.376488 0.00000 -1.50141032e+00 -3.39591641e-01 7.54744245e-01 2.84628171e+02 -1.14932903e+01 1.92065199e+02 2.81683895e+00 -8.34714682e+00 1.31854934e+02 -3.5210 0.0020 0.0024 0.0030 3.2660 6.3917 20.7339 33.2528 34.2635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7319 33.2038 34.2451 46.0171 60.4297 84.1409 97.4874 112.6026 128.2420 146.3059 161.7426 171.3635 192.7896 222.4746 246.5486 254.6890 268.7935 301.4424 311.9015 349.7359 371.7134 404.5353 411.1075 432.0024 451.7095 469.1299 479.4782 510.4907 536.4699 553.0082 591.1066 632.1285 649.2674 661.8277 664.0228 676.0500 708.8956 729.4255 748.4160 818.4802 850.8933 860.3675 888.8526 893.3639 905.3436 916.2549 942.6609 967.4189 991.6874 1026.5166 1043.6331 1051.4700 1077.9977 1082.2977 1091.3352 1134.4895 1154.0753 1164.0732 1196.2319 1230.2350 1238.5700 1247.0702 1250.6310 1289.4397 1308.2214 1313.2458 1319.0754 1323.9344 1340.8723 1343.9948 1369.0853 1378.1829 1423.8510 1452.1149 1459.4497 1471.1445 1474.2378 1477.4293 1491.4630 1568.3695 1578.2315 1595.7229 2972.2604 2979.5541 2983.2117 2986.4592 3029.0804 3045.7470 3049.4163 3055.0978 3057.4313 3176.5682 3183.7495 8.2169 6.7310 10.2972 11.5907 11.8860 6.6658 3.4629 6.4805 7.4181 12.5847 12.5125 9.8168 7.1100 5.6068 6.1410 4.1169 8.7782 6.6322 2.0897 5.0886 10.1102 7.1675 10.1192 5.0088 5.0777 2.8718 6.4013 6.9830 6.1680 6.6049 9.2704 6.6000 6.5213 8.7928 4.7830 3.2254 4.2795 4.9085 6.3377 1.6004 2.4305 1.4733 1.6818 3.8719 1.4827 8.6850 3.2010 2.3696 5.5850 8.9457 5.3729 5.7933 2.6509 2.3959 1.9637 1.1465 1.4897 2.4224 3.4467 5.3416 1.2908 1.2408 1.3512 1.1871 1.6643 1.3804 1.7462 2.6171 1.4289 1.4564 8.8348 4.7557 4.6342 1.6300 1.1123 1.1085 1.3574 1.5770 5.0006 10.2764 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