Gaussian 09 GINC-KIMIK2080 CBGUSER 000266860 EM64L-G09RevD.01 3-Mar-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 265.65229999999985 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15626.inp" -scrdir="/scratch/" chk=000266860.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 000266860 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 18 3 4 5 6 7 8 10 9 11 12 21 13 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 20 30 19 31 20 32 33 34 1.725 1.4317 1.4384 1.4384 1.4114 1.4114 1.4085 1.4083 1.4085 1.4083 1.3936 1.0905 1.3936 1.0905 1.3952 1.0892 1.3952 1.0892 1.3953 1.089 1.3953 1.089 1.3974 1.0908 1.3974 1.0908 1.3989 1.09 1.3989 1.09 1.3987 1.0901 1.3987 1.0901 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 12 3 3 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 18 7 7 18 8 8 19 9 9 20 10 10 19 11 11 20 1 1 12 14 14 16 15 15 17 2 2 2 3 3 3 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 4 5 5 6 7 7 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 12 13 13 16 33 33 17 34 34 120.1535 120.1555 119.691 119.9349 119.9334 120.1317 119.7501 119.9311 120.3186 119.7511 119.9308 120.3179 119.8514 120.2736 119.874 119.8515 120.273 119.8745 119.3598 120.3857 120.2541 119.3598 120.3863 120.2536 119.3562 120.4467 120.1959 119.357 120.446 120.1958 119.1731 120.3736 120.4524 119.1731 120.3732 120.4527 120.5997 119.519 119.8806 120.6002 119.5191 119.88 120.602 119.5095 119.8877 120.6016 119.5094 119.8882 119.091 119.0913 121.8177 119.7623 120.1176 120.1201 119.7621 120.1171 120.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 6 7 8 10 8 10 9 11 9 11 12 21 12 21 13 22 13 22 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 1 13 1 13 1 12 1 12 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 35.4412 -144.5579 -144.5517 35.4492 -141.3963 38.7646 38.5967 -141.2424 -141.4076 38.7513 38.5994 -141.2416 -179.8101 0.5499 0.189 -179.451 -179.8156 0.5445 0.1853 -179.4546 -179.7562 0.4679 0.0823 -179.6937 -179.9015 0.4947 0.2604 -179.3434 -179.7641 0.4578 0.0763 -179.7017 -179.895 0.5009 0.2649 -179.3393 -0.3706 179.9894 179.2709 -0.3691 -0.3678 179.9933 179.2735 -0.3654 -0.3247 179.9817 179.4515 -0.2421 -0.3227 179.9846 179.4557 -0.2371 -0.366 179.9578 179.2388 -0.4374 -0.365 179.9604 179.2401 -0.4344 -179.8131 0.1871 -0.1733 179.8269 -179.8145 0.1853 -0.1759 179.8239 0.2223 -179.8032 179.9148 -0.1107 0.2257 -179.7994 179.9173 -0.1078 0.128 -179.8465 179.803 -0.1715 0.1231 -179.8518 179.7965 -0.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 59114 LenC2= 10276 LenP2D= 33609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01183 0.01213 0.01221 0.01619 0.01739 0.01741 0.01952 0.01968 0.01997 0.02004 0.02049 0.02055 0.02062 0.02068 0.02070 0.02104 0.02105 0.02106 0.02109 0.02114 0.02119 0.02121 0.02123 0.02130 0.02131 0.02133 0.02133 0.02136 0.02148 0.02153 0.02544 0.14511 0.15959 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16182 0.16284 0.22000 0.22000 0.22000 0.22000 0.22015 0.23395 0.23477 0.23881 0.24997 0.24999 0.25000 0.25000 0.25011 0.26404 0.27118 0.34700 0.34720 0.34752 0.34798 0.34804 0.34806 0.34808 0.34814 0.34906 0.34913 0.34925 0.35009 0.35114 0.35115 0.39805 0.40033 0.40835 0.41135 0.41152 0.41564 0.41584 0.41585 0.43626 0.44588 0.44738 0.44762 0.44788 0.45119 0.45171 0.45968 0.45983 0.46197 0.46418 0.46439 0.51809 RFO step: Lambda=-6.64055476D-07. 1 2 0.00132922 0.00000071 0.00000038 0.00000011 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 3.45217 2.70749 2.71861 2.71865 2.68872 2.68864 2.68571 2.68592 2.68556 2.68601 2.66442 2.06742 2.66447 2.06744 2.66573 2.06885 2.66574 2.06886 2.66576 2.06904 2.66568 2.06912 2.66147 2.06721 2.66142 2.06721 2.67386 2.07085 2.67384 2.07085 2.67392 2.07087 2.67389 2.07088 2.06950 2.06950 2.09667 2.09658 2.08992 2.10573 2.10541 2.07204 2.10065 2.10377 2.07876 2.10075 2.10373 2.07870 2.10811 2.08994 2.08512 2.10831 2.08991 2.08496 2.09878 2.08519 2.09921 2.09861 2.08517 2.09941 2.09847 2.08669 2.09801 2.09873 2.08704 2.09741 2.08004 2.10042 2.10262 2.07985 2.10047 2.10275 2.10507 2.08280 2.09524 2.10528 2.08270 2.09513 2.10530 2.08261 2.09518 2.10508 2.08266 2.09535 2.08235 2.08290 2.11793 2.07991 2.10178 2.10150 2.07989 2.10167 2.10163 0.63203 -2.50986 -2.50520 0.63609 -2.44197 0.70088 0.69528 -2.44506 -2.44620 0.69886 0.69973 -2.43839 -3.13684 0.00842 0.00504 -3.13288 -3.13505 0.01030 0.00625 -3.13159 -3.13645 0.00820 0.00391 -3.13464 -3.13546 0.01103 0.00737 -3.12932 -3.13447 0.00925 0.00370 -3.13577 -3.13744 0.00972 0.00758 -3.12845 -0.01084 -3.13625 3.12709 0.00168 -0.01147 -3.13722 3.12638 0.00062 -0.01083 -3.13881 3.12769 -0.00030 -0.01083 -3.13910 3.12862 0.00035 -0.01190 -3.13904 3.12476 -0.00238 -0.01191 -3.13894 3.12409 -0.00295 -3.13592 0.00553 -0.01054 3.13091 -3.13619 0.00555 -0.01045 3.13128 0.00636 -3.13582 3.13425 -0.00794 0.00657 -3.13570 3.13474 -0.00752 0.00501 -3.13600 3.13204 -0.00896 0.00480 -3.13612 3.13174 -0.00919 -0.00031 0.00020 0.00017 0.00016 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00010 0.00006 -0.00016 -0.00003 -0.00006 0.00009 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00107 -0.00007 -0.00009 -0.00009 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00022 0.00004 -0.00023 0.00004 -0.00001 0.00006 -0.00001 0.00006 0.00000 0.00005 0.00000 0.00005 0.00025 0.00015 0.00025 0.00015 0.00009 0.00004 0.00009 0.00004 0.00008 0.00004 0.00008 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00004 -0.00002 0.00006 -0.00006 0.00016 -0.00010 -0.00007 0.00016 -0.00010 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00033 -0.00021 -0.00012 0.00033 -0.00021 -0.00012 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00027 0.00026 -0.00054 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00099 0.00094 0.00090 0.00085 0.00027 0.00054 0.00036 0.00062 0.00023 0.00048 0.00014 0.00039 -0.00003 0.00004 0.00002 0.00008 0.00003 0.00007 -0.00002 0.00003 0.00017 0.00017 -0.00010 -0.00010 -0.00006 -0.00006 0.00020 0.00020 0.00016 0.00016 -0.00008 -0.00008 -0.00007 -0.00005 0.00017 0.00019 0.00000 0.00005 -0.00007 -0.00002 0.00000 0.00003 -0.00005 -0.00002 -0.00006 0.00005 -0.00006 0.00005 -0.00007 0.00004 -0.00006 0.00004 -0.00014 -0.00003 -0.00015 -0.00003 -0.00013 -0.00002 -0.00014 -0.00003 0.00001 -0.00002 -0.00004 -0.00007 -0.00001 0.00002 -0.00004 -0.00001 0.00012 0.00002 0.00001 -0.00008 0.00012 0.00003 0.00001 -0.00008 -0.00002 0.00008 -0.00014 -0.00004 -0.00002 0.00007 -0.00013 -0.00004 -0.00060 0.00047 0.00047 0.00047 -0.00010 -0.00010 -0.00006 -0.00004 -0.00006 -0.00007 0.00021 -0.00008 0.00021 -0.00007 0.00004 -0.00015 0.00004 -0.00014 0.00004 -0.00015 0.00005 -0.00015 -0.00007 -0.00018 -0.00006 -0.00018 -0.00010 -0.00005 -0.00009 -0.00005 -0.00010 -0.00004 -0.00010 -0.00004 -0.00007 -0.00007 0.00027 0.00015 -0.00042 -0.00016 -0.00024 0.00040 -0.00021 -0.00006 0.00027 -0.00024 -0.00006 0.00030 -0.00021 -0.00007 0.00027 -0.00021 -0.00009 0.00030 -0.00021 0.00026 -0.00005 -0.00021 0.00024 -0.00003 -0.00020 0.00026 -0.00007 -0.00021 0.00025 -0.00004 -0.00017 0.00018 0.00000 -0.00017 0.00017 0.00000 0.00003 0.00012 -0.00014 0.00000 0.00013 -0.00013 0.00001 0.00013 -0.00014 0.00001 0.00014 -0.00015 -0.00017 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-0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00027 0.00014 -0.00041 -0.00017 -0.00024 0.00041 -0.00027 -0.00006 0.00033 -0.00028 -0.00008 0.00035 -0.00027 0.00009 0.00017 -0.00027 0.00007 0.00020 -0.00022 0.00029 -0.00007 -0.00023 0.00028 -0.00005 -0.00021 0.00030 -0.00009 -0.00022 0.00028 -0.00006 0.00016 -0.00003 -0.00012 0.00016 -0.00004 -0.00012 0.00001 0.00008 -0.00009 -0.00001 0.00009 -0.00009 -0.00001 0.00010 -0.00009 -0.00001 0.00011 -0.00010 0.00010 0.00008 -0.00018 0.00010 -0.00005 -0.00005 0.00011 -0.00005 -0.00006 0.00100 0.00081 0.00108 0.00089 0.00030 0.00121 0.00022 0.00113 0.00028 0.00102 0.00036 0.00110 -0.00005 0.00027 0.00014 0.00046 0.00012 0.00034 -0.00007 0.00015 0.00065 0.00055 -0.00025 -0.00034 -0.00040 -0.00037 0.00049 0.00053 0.00061 0.00048 -0.00012 -0.00026 -0.00036 -0.00033 0.00037 0.00040 -0.00009 -0.00018 -0.00040 -0.00049 -0.00005 -0.00017 -0.00027 -0.00039 -0.00017 0.00001 -0.00008 0.00010 -0.00023 -0.00005 -0.00009 0.00009 -0.00032 -0.00014 -0.00036 -0.00018 -0.00028 -0.00011 -0.00031 -0.00014 0.00004 -0.00004 0.00013 0.00005 0.00003 0.00011 0.00015 0.00023 0.00035 0.00009 0.00017 -0.00009 0.00033 0.00009 0.00015 -0.00009 -0.00010 0.00016 -0.00028 -0.00002 -0.00007 0.00016 -0.00024 -0.00001 3.45049 2.70789 2.71899 2.71902 2.68866 2.68857 2.68565 2.68589 2.68551 2.68595 2.66441 2.06738 2.66445 2.06741 2.66576 2.06877 2.66578 2.06877 2.66579 2.06894 2.66573 2.06902 2.66165 2.06719 2.66161 2.06718 2.67384 2.07084 2.67384 2.07084 2.67390 2.07087 2.67387 2.07087 2.06947 2.06947 2.09694 2.09672 2.08951 2.10556 2.10518 2.07245 2.10038 2.10372 2.07909 2.10047 2.10365 2.07905 2.10784 2.09004 2.08530 2.10803 2.08998 2.08516 2.09856 2.08548 2.09914 2.09838 2.08545 2.09935 2.09826 2.08698 2.09793 2.09850 2.08732 2.09735 2.08020 2.10038 2.10249 2.08001 2.10043 2.10263 2.10508 2.08288 2.09514 2.10527 2.08279 2.09504 2.10529 2.08272 2.09509 2.10507 2.08277 2.09525 2.08245 2.08298 2.11775 2.08001 2.10173 2.10145 2.08000 2.10162 2.10156 0.63303 -2.50905 -2.50412 0.63698 -2.44167 0.70209 0.69550 -2.44392 -2.44592 0.69988 0.70009 -2.43729 -3.13689 0.00869 0.00519 -3.13242 -3.13494 0.01064 0.00617 -3.13144 -3.13580 0.00875 0.00365 -3.13498 -3.13587 0.01066 0.00787 -3.12879 -3.13386 0.00972 0.00358 -3.13602 -3.13780 0.00939 0.00795 -3.12804 -0.01093 -3.13643 3.12668 0.00119 -0.01152 -3.13740 3.12610 0.00023 -0.01100 -3.13881 3.12761 -0.00020 -0.01106 -3.13915 3.12852 0.00044 -0.01222 -3.13918 3.12440 -0.00256 -0.01218 -3.13905 3.12378 -0.00309 -3.13588 0.00549 -0.01041 3.13096 -3.13616 0.00566 -0.01030 3.13151 0.00671 -3.13573 3.13442 -0.00802 0.00689 -3.13560 3.13488 -0.00761 0.00490 -3.13584 3.13176 -0.00898 0.00473 -3.13596 3.13150 -0.00919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000042 0.004009 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.916962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 18 3 4 5 6 7 8 10 9 11 12 21 13 22 14 23 15 24 16 25 17 26 18 27 18 28 19 29 20 30 19 31 20 32 33 34 1.8268 1.4327 1.4386 1.4386 1.4228 1.4228 1.4212 1.4213 1.4211 1.4214 1.41 1.094 1.41 1.094 1.4106 1.0948 1.4107 1.0948 1.4107 1.0949 1.4106 1.0949 1.4084 1.0939 1.4084 1.0939 1.4149 1.0958 1.4149 1.0958 1.415 1.0959 1.415 1.0959 1.0951 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 12 3 3 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 18 7 7 18 8 8 19 9 9 20 10 10 19 11 11 20 1 1 12 14 14 16 15 15 17 2 2 2 3 3 3 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 4 5 5 6 7 7 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 12 13 13 16 33 33 17 34 34 120.1304 120.1253 119.7438 120.6494 120.6313 118.7193 120.3584 120.5374 119.1042 120.3641 120.5349 119.1007 120.786 119.7448 119.4689 120.7971 119.7431 119.4595 120.2512 119.4727 120.2758 120.2415 119.4712 120.2871 120.2336 119.5584 120.2074 120.2482 119.5785 120.1726 119.1775 120.3449 120.471 119.1668 120.3482 120.4787 120.6115 119.3356 120.0483 120.6238 119.3297 120.0421 120.6246 119.325 120.0452 120.6121 119.3278 120.0548 119.3099 119.3415 121.3486 119.17 120.4229 120.4071 119.1688 120.4169 120.4143 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 6 7 8 10 8 10 9 11 9 11 12 21 12 21 13 22 13 22 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 1 13 1 13 1 12 1 12 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 36.2127 -143.8044 -143.5377 36.4453 -139.9147 40.1573 39.8366 -140.0914 -140.1569 40.0419 40.0918 -139.7094 -179.7278 0.4826 0.2889 -179.5007 -179.6253 0.59 0.3579 -179.4267 -179.7051 0.4696 0.2239 -179.6014 -179.6488 0.6321 0.4223 -179.2968 -179.5921 0.5298 0.2119 -179.6662 -179.7619 0.5569 0.4344 -179.2467 -0.6214 -179.6939 179.1688 0.0963 -0.6571 -179.7497 179.1281 0.0355 -0.6207 -179.8408 179.2032 -0.017 -0.6205 -179.8571 179.2565 0.02 -0.6819 -179.8539 179.0354 -0.1366 -0.6822 -179.8482 178.997 -0.169 -179.6752 0.3167 -0.6039 179.3881 -179.6903 0.3178 -0.5989 179.4092 0.3645 -179.6693 179.5791 -0.4547 0.3762 -179.6622 179.6072 -0.4311 0.2869 -179.6793 179.4529 -0.5133 0.2753 -179.6864 179.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.65229999999985 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.934073 0.000000 4.502378 1.431695 0.000000 6.771804 1.438406 2.487503 0.000000 6.771852 1.438401 2.487524 2.487501 0.000000 3.990162 2.461437 1.411437 2.955598 3.700422 0.000000 3.990162 2.461419 1.411437 3.700421 2.955648 2.446300 0.000000 7.989072 2.462402 3.681491 1.408468 2.964719 4.053365 4.903809 0.000000 7.989187 2.462406 3.681562 2.964748 1.408465 4.903844 4.053500 3.132677 0.000000 6.654707 2.464545 2.974412 1.408341 3.684083 3.106989 4.095161 2.443334 4.047879 0.000000 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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 0.74381 1.22406 0.97422 1.01009 1.08556 0.92391 1.78358 1.80307 1.80249 0.22826 0.22725 0.22739 0.68645 0.92819 0.91980 0.53358 0.96071 0.95451 1.15905 0.83107 0.80211 0.77829 0.94865 0.94720 1.21468 0.11243 0.11023 0.44853 1.17437 0.81404 0.76188 0.34005 0.81693 0.90184 0.86376 -0.07714 0.04725 -0.00608 1.17438 0.81401 0.76276 0.34442 0.89967 0.84007 0.83893 -0.03924 -0.07129 0.08977 1.17438 0.81401 0.76277 0.34437 0.86668 0.84348 0.86853 0.05499 -0.06830 -0.00750 1.17432 0.81402 0.75172 0.52437 0.92880 0.87926 0.83088 0.07689 0.20294 0.18461 1.17432 0.81402 0.75171 0.52444 0.91996 0.87834 0.84066 0.04596 0.19934 0.21921 1.17433 0.81402 0.75165 0.52393 0.89609 0.93831 0.80550 0.11517 0.14509 0.22231 1.17433 0.81402 0.75165 0.52391 0.86719 0.93755 0.83516 0.14260 0.15085 0.18912 1.17432 0.81403 0.75141 0.52248 0.92245 0.91133 0.80685 0.21394 0.04833 0.22373 1.17432 0.81403 0.75141 0.52242 0.88475 0.90978 0.84608 0.21118 0.05109 0.22391 1.17435 0.81406 0.75187 0.51431 0.92271 0.86269 0.84648 0.00035 0.13139 0.17761 1.17435 0.81406 0.75187 0.51433 0.92996 0.86401 0.83791 0.03804 0.13869 0.13257 1.17439 0.81411 0.75588 0.51536 0.91042 0.91138 0.79898 0.17096 -0.04387 0.20561 1.17439 0.81411 0.75588 0.51537 0.86602 0.90979 0.84497 0.19160 -0.04247 0.18354 1.17439 0.81411 0.75583 0.51557 0.89477 0.92694 0.79909 0.01867 0.11022 0.20387 1.17439 0.81411 0.75583 0.51554 0.85394 0.92587 0.84097 0.07002 0.11703 0.14575 1.17435 0.81400 0.75112 0.61976 0.79085 0.91464 0.89964 -0.05936 0.12271 0.15386 1.17437 0.81416 0.75318 0.52456 0.89344 0.92806 0.80574 0.06615 0.12109 0.18159 1.17437 0.81416 0.75317 0.52457 0.86086 0.92569 0.84070 0.13070 0.11814 0.12000 0.51480 0.20783 0.51480 0.20781 0.51635 0.21006 0.51635 0.21007 0.51664 0.20996 0.51664 0.20997 0.51390 0.23136 0.51390 0.23138 0.51875 0.24998 0.51875 0.24998 0.51872 0.24971 0.51872 0.24971 0.51930 0.24736 0.51930 0.24735 2.1783 0.0402 0.3025 2.1996 -128.0831 -110.6314 -122.5123 -0.1418 -0.8526 -1.2534 -7.6742 9.7776 -2.1033 -0.1418 -0.8526 -1.2534 197.3851 1.8160 28.3157 51.5212 1.6098 23.0898 35.3415 0.0994 11.3694 -0.7474 -5868.5999 -2951.3155 -559.7589 -7.4913 -412.7590 -47.0052 183.3447 -349.4195 115.8515 -1367.5777 -1000.4043 -644.6355 -58.1563 -110.2811 -40.0866 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 0 265.65229999999985 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084400 0.000000 4.651658 1.432743 0.000000 6.919751 1.438624 2.488310 0.000000 6.918838 1.438647 2.488267 2.488568 0.000000 4.112822 2.481036 1.422808 2.980675 3.713707 0.000000 4.113047 2.480777 1.422766 3.714664 2.981438 2.448285 0.000000 8.138095 2.481168 3.692793 1.421215 2.992052 4.073178 4.937788 0.000000 8.139830 2.481192 3.693864 2.993592 1.421138 4.938125 4.075496 3.201951 0.000000 6.823074 2.483484 3.001625 1.421327 3.697004 3.167797 4.121871 2.450528 4.071838 0.000000 6.819464 2.483514 3.000872 3.695244 1.421374 4.118884 3.168873 4.067125 2.450458 4.936526 0.000000 2.799963 3.773225 2.462909 4.357436 4.891283 1.409953 2.828378 5.477314 6.150509 4.342876 5.084473 0.000000 2.800383 3.773152 2.463028 4.892584 4.357476 2.828607 1.409976 6.149925 5.479515 5.088476 4.341972 2.455785 0.000000 9.107186 3.771586 4.872312 2.455564 4.362305 5.032377 6.157347 1.410642 4.361521 2.823319 5.470532 6.381358 7.305746 0.000000 9.108717 3.771521 4.873342 4.362918 2.455386 6.156908 5.035636 4.359359 1.410651 5.475103 2.822986 7.305514 6.384189 5.453069 0.000000 7.953217 3.772998 4.371360 2.455460 4.873087 4.328758 5.526446 2.823019 5.037980 1.410660 6.142451 5.435789 6.439150 2.440471 6.382948 0.000000 7.950201 3.773117 4.371246 4.871521 2.455644 5.523561 4.331311 5.032471 2.823244 6.143552 1.410619 6.435285 5.436305 6.377712 2.440435 7.284967 0.000000 1.826810 4.257591 2.824848 5.133196 5.132381 2.430579 2.430443 6.357291 6.358724 5.162284 5.159235 1.408389 1.408363 7.384577 7.385813 6.384100 6.381756 0.000000 9.034282 4.285821 5.156898 2.847198 5.152467 5.147613 6.414379 2.454535 5.167832 2.454739 6.376558 6.372490 7.440441 1.414945 6.382860 1.414978 7.396231 7.406031 0.000000 9.033774 4.285863 5.157497 5.151840 2.847218 6.412654 5.151002 5.163374 2.454686 6.379533 2.454537 7.438366 6.374646 6.379548 1.414936 7.398896 1.414962 7.405696 7.409117 0.000000 4.968447 2.710784 2.183086 2.720046 4.011973 1.094032 3.442107 3.565278 5.152090 2.874065 4.529716 2.168542 3.922588 4.338873 6.414122 3.784825 5.929473 3.421064 4.439200 6.753917 0.000000 4.968793 2.710362 2.183039 4.013096 2.722219 3.442108 1.094043 5.152543 3.568545 4.532869 2.878838 3.922364 2.168471 6.415741 4.344360 5.933117 3.791828 3.420906 6.756809 4.446267 4.350503 0.000000 8.460265 2.702384 3.971680 2.179330 2.740540 4.471313 5.124163 1.094790 2.951198 3.441904 3.550702 5.864418 6.376025 2.178460 3.861775 3.917774 4.343333 6.671008 3.446503 4.482898 4.039325 5.241778 0.000000 8.464074 2.702415 3.973341 2.743783 2.179248 5.125910 4.473756 2.954261 1.094793 3.557497 3.441853 6.378509 5.867569 3.867911 2.178593 4.352081 3.918009 6.674128 4.491342 3.446692 5.242673 4.041391 3.016798 0.000000 6.068262 2.707661 2.758172 2.180444 3.981751 2.906965 3.629415 3.442547 4.456804 1.094891 5.147100 3.840445 4.421926 3.918150 5.854817 2.177828 6.392379 4.493193 3.446274 6.702214 2.918641 4.101504 4.346139 3.997820 0.000000 6.062147 2.708033 2.756769 3.979404 2.180736 3.625264 2.907045 4.451594 3.442649 5.145523 1.094931 4.415989 3.837788 5.848826 3.917851 6.389113 2.177453 4.487988 6.697137 3.445916 4.097766 2.922710 3.991501 4.346315 5.271008 0.000000 2.930455 4.656427 3.454530 5.033560 5.835168 2.177858 3.922270 6.043495 7.096561 4.893255 6.020795 1.093922 3.445414 6.795666 8.277748 5.791940 7.378898 2.177792 6.692638 8.411722 2.500832 5.016261 6.471005 7.281878 4.439990 5.295786 0.000000 2.931315 4.656246 3.454626 5.836823 5.033781 3.922499 2.177912 7.096322 6.046092 6.025776 4.892931 3.445470 1.093920 8.278774 6.799410 7.384233 5.793474 2.177848 8.415103 6.695968 5.016484 2.500757 7.279339 6.474419 5.302799 4.437892 4.346685 0.000000 10.063510 4.648095 5.805108 3.443808 5.035110 5.958263 7.089982 2.169211 4.922243 3.919133 6.024800 7.310178 8.262229 1.095844 5.821416 3.436621 6.783572 8.341311 2.180772 6.702102 5.212944 7.307391 2.499494 4.487049 5.013968 6.435217 7.683946 9.233869 0.000000 10.066608 4.648051 5.806570 5.036331 3.443620 7.090228 5.962039 4.920973 2.169157 6.030592 3.918804 8.263048 7.314029 5.822939 1.095846 6.790785 3.436549 8.343756 6.707492 2.180698 7.306230 5.218452 4.481616 2.499595 6.442377 5.013672 9.233991 7.688866 6.100014 0.000000 8.143332 4.650187 5.047435 3.443714 5.807789 4.882075 6.094931 3.918842 5.957188 2.169124 7.084443 5.798809 6.861688 3.436601 7.307724 1.095858 8.250073 6.716813 2.180780 8.358335 4.385894 6.539202 5.013600 5.209937 2.498262 7.294789 6.054761 7.767253 4.347306 7.670279 0.000000 8.138515 4.650234 5.046915 5.805534 3.443875 6.091076 4.884450 5.950576 3.919068 7.084588 2.169120 6.856341 5.798658 7.300708 3.436636 8.248614 1.095862 6.713132 8.353820 2.180871 6.534603 4.393293 5.200332 5.013836 7.297414 2.497714 7.759999 6.055816 7.660926 4.347317 9.215464 0.000000 9.945231 5.380954 6.225542 3.942330 6.220564 6.130919 7.481905 3.447173 6.152323 3.447223 7.440833 7.296545 8.471256 2.184194 7.308208 2.184056 8.422376 8.374125 1.095133 8.373819 5.362453 7.831834 4.351850 5.418004 4.351198 7.767215 7.522512 9.447928 2.518233 7.540568 2.517965 9.379964 0.000000 9.944901 5.380995 6.226258 6.219816 3.942349 7.480084 6.134732 6.147408 3.447240 7.443971 3.447111 8.469079 7.299177 7.304305 2.184122 8.425201 2.184117 8.373959 8.373610 1.095132 7.828647 5.370120 5.408958 4.351940 7.772753 4.350881 9.444220 7.526585 7.534214 2.518022 9.384914 2.518228 9.302025 0.000000 0.3929720 0.2107533 0.1456110 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= 226 227 227 227 227 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 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= 11628 NPrTT= 59114 LenC2= 10229 LenP2D= 33410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1207.70036800746 -1207.78206185109 -0.081693843625 -1207.93206193900 -0.150000087910 -1207.30158423098 0.630477708018 -1207.93422894840 -0.632644717416 -1208.00957018590 -0.075341237507 -1208.00981369243 -0.000243506529 -1208.00986854140 -0.000054848971 -1208.00987145440 -0.000002913002 -1208.00996642825 -0.000094973845 -1208.00996660763 -0.000000179376 -1208.00996667169 -0.000000064068 -1208.00996694351 -0.000000271820 -1208.00996695138 -0.000000007863 -1208.00996695308 -0.000000001699 -1208.00996695316 -0.000000000089 -1208.00996695319 -0.000000000025 -1208.00996695 17 1.203613058240e+03 -5.834077262675e+03 1.920484505668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57021703e-01 1.58055726e-02 1.19005107e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046949889 -0.000853056 -0.006518319 0.001340189 0.000040323 0.000180281 0.015379506 0.000256884 0.002146872 -0.008541975 -0.015307702 0.000222012 -0.008690531 0.014944050 -0.002507668 0.004933414 0.002385628 -0.002170472 0.004244461 -0.002155291 0.003407100 0.001369566 -0.004118132 -0.002292003 0.000555561 0.004200165 0.002568813 -0.004073842 -0.000719620 0.002401973 -0.003255270 0.000620154 -0.003350749 -0.001685782 0.005655613 -0.004106697 -0.002536698 -0.005754371 0.003526819 0.010220704 0.000238368 -0.004125097 0.008681276 0.000100262 0.006706464 -0.005155773 0.008869998 0.004027104 -0.003548159 -0.009038712 -0.005284766 0.022102205 0.000415000 0.003090068 0.005983270 0.010339532 -0.000187386 0.006056883 -0.010119386 0.001829523 0.001553097 0.000859628 -0.000753845 0.001321415 -0.000810808 0.001175505 0.000301154 -0.003105642 -0.001229542 -0.000164949 0.003108095 0.001223393 -0.002938998 -0.001308381 0.001362451 -0.002507063 0.001168380 -0.002137393 -0.001512799 0.001019205 -0.001548801 -0.001828272 -0.001105245 0.001054564 0.003487033 0.000233816 -0.001945624 0.002838537 -0.000112941 0.002811552 -0.001546433 0.003133653 0.001920912 -0.000857222 -0.003181540 -0.002256863 0.002684437 0.004732608 -0.000036744 0.002740947 -0.004630532 0.000796562 0.046949889 0.006879358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1208.01787502595 -1208.01840321376 -0.000528187812 -1208.01837415511 0.000029058646 -1208.01841018392 -0.000036028807 -1208.01849547112 -0.000085287200 -1208.01849343777 0.000002033350 -1208.01849620476 -0.000002766994 -1208.01849617427 0.000000030496 -1208.01849627526 -0.000000100993 -1208.01849627588 -0.000000000622 -1208.01849627603 -0.000000000148 -1208.01849627608 -0.000000000055 -1208.01849628 12 1.202742542607e+03 -5.796737085896e+03 1.902299378516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699772 -14.041285 -9.964177 -9.959185 -9.954220 -9.954214 -9.922605 -9.922585 -9.917607 -9.917589 -9.912451 -9.912437 -9.912340 -9.912327 -9.910008 -9.909991 -9.909695 -9.909668 -9.908349 -9.908331 -9.178769 -7.004490 -6.990795 -6.990527 -0.891462 -0.807173 -0.782850 -0.773758 -0.753547 -0.697570 -0.689693 -0.686801 -0.678982 -0.676728 -0.641919 -0.578632 -0.570881 -0.557153 -0.548448 -0.546140 -0.521625 -0.490926 -0.488076 -0.453607 -0.439151 -0.431167 -0.425810 -0.411479 -0.410765 -0.400885 -0.391679 -0.390572 -0.388899 -0.380450 -0.379082 -0.352617 -0.342756 -0.338391 -0.332482 -0.326930 -0.325352 -0.318242 -0.309307 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0.713740 0.719914 0.747159 0.791641 0.840877 0.857354 0.887155 0.899836 0.902176 0.914435 0.928674 0.940569 0.943323 0.957614 0.969635 0.975623 0.981033 1.004009 1.016452 1.050566 1.056086 1.065144 1.066815 1.084638 1.108788 1.140623 1.147346 1.170524 1.178673 1.190211 1.218654 1.257552 1.269597 1.297982 1.363205 1.380441 1.463918 1.492089 1.496806 1.605815 5.878398 5.908759 5.913845 8.808870 22.256562 22.335256 22.349980 22.522678 22.543064 22.549690 22.554961 22.557685 22.566645 22.614805 22.626237 22.634084 22.657796 22.688553 22.698096 22.762508 22.765057 22.767414 31.601333 217.710325 137.016911 22.045300 15.956638 15.956618 15.956522 15.956595 15.954160 15.955677 15.953441 15.955273 15.955945 15.955979 15.955784 15.956089 15.954407 15.954407 15.954480 15.954480 15.956220 15.956226 21.398118 20.479169 20.497556 20.497514 1.824044 1.883046 1.507302 1.735508 2.117395 1.593483 1.758782 1.656471 1.631091 1.752655 1.861953 1.483672 1.618830 1.516738 1.502393 1.557609 1.436522 1.236110 1.176947 1.240205 1.326771 1.696512 1.373431 1.376275 1.319451 1.341077 1.228899 1.449648 1.264630 1.175289 1.188858 1.130933 1.826735 1.157212 0.984000 1.350529 1.442597 1.391771 1.390679 1.387640 1.575975 1.591685 2.337245 1.121581 1.150749 1.385301 1.167263 1.388355 1.625913 1.310172 1.515483 1.426070 1.438347 1.438340 1.661632 2.653831 1.695329 1.663704 1.594758 1.197593 1.238993 1.642547 1.258158 1.147352 1.319802 1.183024 1.191718 1.280630 1.257834 1.318380 1.344504 1.335097 1.706043 1.411706 1.566117 1.507070 1.353125 1.137175 1.152694 1.105444 1.273413 1.399393 1.098419 1.806952 1.169922 1.482239 1.465126 1.699431 1.458068 1.353572 1.377801 1.359356 1.478698 1.665908 1.667734 1.438906 1.453066 1.523793 1.496678 1.648878 1.952143 1.563149 1.516245 1.776835 1.542039 1.581967 2.022454 1.413853 1.726868 1.977766 1.665525 1.463151 1.623387 1.840709 1.779900 2.227094 2.163934 1.753626 1.607947 2.350402 1.609574 2.153866 2.227389 2.262937 2.396780 2.065314 2.202010 1.999923 2.673051 1.763673 2.066990 2.071392 2.283639 2.573181 2.837064 2.417396 2.101047 2.087872 2.080153 3.051842 2.788724 2.381799 1.949377 2.002442 1.994393 2.214233 2.916655 2.730989 2.827768 2.659721 2.673087 2.936259 2.553268 2.555976 2.745469 2.918399 2.901051 2.886816 2.925400 2.925319 2.651092 3.031597 2.946842 2.941590 2.978846 2.939568 2.994044 3.042522 2.998449 3.084176 3.284387 2.895678 2.782106 2.679490 3.124864 2.519994 2.499902 2.516166 2.802399 2.696197 2.679124 2.656222 2.758752 2.773541 2.977336 2.926587 2.889041 4.453761 16.519455 16.515592 16.580156 34.859497 57.407755 57.407268 57.407732 57.407168 57.407495 57.408977 57.406311 57.406167 57.406937 57.392786 57.392307 57.390536 57.393077 57.400609 57.400055 57.382613 57.381587 57.380701 80.069418 561.917915 1.202742542607D+03 PT1793.400S Sat Mar 3 11:02:42 2018 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.016938 -0.352242 0.363121 0.346517 0.346600 -0.367805 -0.367967 -0.386393 -0.386376 -0.388858 -0.388957 -0.195828 -0.195795 -0.213229 -0.213204 -0.213462 -0.213453 -0.181573 -0.262342 -0.262365 0.277369 0.277384 0.273595 0.273579 0.273402 0.273393 0.254747 0.254724 0.231270 0.231274 0.231567 0.231564 0.233337 0.233346 0.00000 -9.95421 -9.92260 -9.92259 -9.91761 -9.91759 -9.91245 -9.91244 -9.91234 -9.91233 -9.91001 -9.90999 -9.90969 -9.90967 -9.90835 -9.90833 -9.17877 -7.00449 -6.99080 -6.99053 -0.89146 -0.80717 -0.78285 -0.77376 -0.75355 -0.69757 -0.68969 -0.68680 -0.67898 -0.67673 -0.64192 -0.57863 -0.57088 -0.55715 -0.54845 -0.54614 -0.52162 -0.49093 -0.48808 -0.45361 -0.43915 -0.43117 -0.42581 -0.41148 -0.41076 -0.40088 -0.39168 -0.39057 -0.38890 -0.38045 -0.37908 -0.35262 -0.34276 -0.33839 -0.33248 -0.32693 -0.32535 -0.31824 -0.30931 -0.30596 -0.29938 -0.26972 -0.26597 -0.24307 -0.23868 -0.23210 -0.23147 -0.22627 -0.16848 -0.05831 -0.05519 -0.05258 -0.04047 -0.03607 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1.21865 1.25755 1.26960 1.29798 1.36321 1.38044 1.46392 1.49209 1.49681 1.60582 5.87840 5.90876 5.91385 8.80887 22.25656 22.33526 22.34998 22.52268 22.54306 22.54969 22.55496 22.55769 22.56664 22.61480 22.62624 22.63408 22.65780 22.68855 22.69810 22.76251 22.76506 22.76741 31.60133 217.71033 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69977 -14.04128 -9.96418 -9.95919 -9.95422 -9.95421 -9.92260 -9.92259 -9.91761 -9.91759 -9.91245 -9.91244 -9.91234 -9.91233 -9.91001 -9.90999 -9.90969 -9.90967 -9.90835 -9.90833 -9.17877 -7.00449 -6.99080 -6.99053 -0.89146 -0.80717 -0.78285 -0.77376 -0.75355 -0.69757 -0.68969 -0.68680 -0.67898 -0.67673 -0.64192 -0.57863 -0.57088 -0.55715 -0.54845 -0.54614 -0.52162 -0.49093 -0.48808 -0.45361 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0.00754 0.01333 0.03790 0.02666 -0.01455 -0.00236 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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 0.74383 1.22403 0.97453 1.01047 1.08688 0.92772 1.78220 1.80296 1.80243 0.22892 0.22758 0.22770 0.66155 0.92285 0.91529 0.57579 0.97824 0.97166 1.15905 0.83109 0.80178 0.77720 0.94692 0.94667 1.21604 0.11068 0.10797 0.44886 1.17438 0.81406 0.76106 0.35219 0.81496 0.89478 0.86098 -0.07888 0.05629 -0.00085 1.17440 0.81404 0.76123 0.35945 0.89300 0.83562 0.83855 -0.03243 -0.07023 0.08837 1.17440 0.81404 0.76123 0.35947 0.86063 0.83865 0.86792 0.06027 -0.06652 -0.00811 1.17435 0.81405 0.75162 0.53546 0.91900 0.87396 0.82960 0.07625 0.20403 0.18478 1.17435 0.81405 0.75161 0.53547 0.90945 0.87286 0.84026 0.04538 0.20027 0.21988 1.17436 0.81405 0.75158 0.53637 0.88757 0.93107 0.80284 0.11279 0.14062 0.22272 1.17436 0.81405 0.75157 0.53641 0.85864 0.92993 0.83290 0.14245 0.14648 0.18771 1.17436 0.81405 0.75126 0.53521 0.91428 0.90325 0.80454 0.21127 0.04428 0.22465 1.17436 0.81405 0.75128 0.53511 0.87594 0.90156 0.84449 0.21078 0.04722 0.22186 1.17438 0.81409 0.75293 0.52649 0.91231 0.85750 0.84666 -0.00294 0.13571 0.17809 1.17438 0.81409 0.75293 0.52647 0.92089 0.85905 0.83656 0.03548 0.14299 0.13238 1.17442 0.81414 0.75573 0.52639 0.90207 0.90184 0.79870 0.16880 -0.03721 0.20499 1.17442 0.81414 0.75574 0.52632 0.85781 0.89994 0.84487 0.19093 -0.03513 0.18060 1.17442 0.81414 0.75569 0.52658 0.88472 0.91924 0.79866 0.02612 0.10760 0.20277 1.17442 0.81414 0.75569 0.52653 0.84458 0.91782 0.84021 0.07893 0.11423 0.14345 1.17449 0.81401 0.74722 0.65854 0.74557 0.90125 0.88941 -0.04140 0.10590 0.13477 1.17440 0.81419 0.75318 0.53806 0.88372 0.92111 0.80175 0.07247 0.12010 0.17983 1.17440 0.81419 0.75318 0.53807 0.85152 0.91835 0.83670 0.13716 0.11804 0.11722 0.51305 0.21481 0.51306 0.21479 0.51400 0.21979 0.51400 0.21978 0.51420 0.21976 0.51418 0.21986 0.51164 0.23388 0.51164 0.23389 0.51581 0.25643 0.51581 0.25643 0.51579 0.25605 0.51578 0.25604 0.51553 0.25417 0.51553 0.25415 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064633 -0.346253 0.351033 0.337994 0.338026 -0.363099 -0.363587 -0.373968 -0.374506 -0.377144 -0.376646 -0.195228 -0.195214 -0.209882 -0.209647 -0.209948 -0.210016 -0.129765 -0.258819 -0.258846 0.272137 0.272149 0.266209 0.266214 0.266043 0.265962 0.254484 0.254471 0.227765 0.227758 0.228159 0.228173 0.230304 0.230320 0.00000 1.04063560e+00 1.88370473e-02 1.43630852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6450 0.0479 0.3651 2.6705 -131.1891 -110.3434 -122.3998 -0.2006 -1.3478 -1.3846 -9.8784 10.9674 -1.0891 -0.2006 -1.3478 -1.3846 219.7614 2.2894 29.2707 57.1358 1.7094 25.7675 37.8526 0.1659 12.0263 -0.6629 -6168.6179 -2989.6859 -582.2390 -8.3122 -442.9024 -49.6918 190.8277 -361.5503 117.4096 -1401.7215 -1035.3283 -656.1895 -66.3571 -114.8540 -43.1337 0 -1208.0184963 8.42E-9 7.901E-5 -7.3443164,8.1540001,-0.8096838,-0.1491251,-1.0020774,-1.0293997 C01 [X(C18H14Cl1N1)] 1.0406356 0.018837 0.1436309 @ 0.000305385 0.000004087 0.000044960 -0.000043224 0.000010908 0.000003710 -0.000333762 -0.000006344 -0.000039884 0.000162265 0.000253446 -0.000050484 0.000149933 -0.000269617 0.000067726 0.000088505 0.000065057 -0.000030506 0.000082373 -0.000064354 0.000051643 -0.000029088 -0.000150389 -0.000016713 -0.000040264 0.000147111 0.000015359 -0.000077246 -0.000080493 0.000056793 -0.000067942 0.000093720 -0.000068623 -0.000002571 0.000012950 -0.000036743 -0.000013209 -0.000017572 0.000034409 0.000009405 0.000012536 0.000021300 0.000020907 -0.000004059 -0.000012577 0.000003196 0.000006274 0.000000880 0.000011785 -0.000011083 0.000003770 -0.000325978 0.000000309 -0.000046521 -0.000005964 -0.000004513 -0.000015420 -0.000016502 0.000003362 0.000005493 -0.000007966 -0.000027457 -0.000009889 -0.000003046 0.000020363 0.000005457 0.000011015 0.000040912 0.000002586 0.000010851 -0.000038935 -0.000000959 0.000042192 0.000033064 0.000003231 0.000039163 -0.000028717 0.000010700 0.000003808 -0.000007447 0.000020468 0.000011868 0.000005685 -0.000018318 -0.000001776 0.000012114 0.000002182 0.000000586 -0.000010965 -0.000004424 0.000010990 0.000006671 -0.000003951 0.000011054 -0.000006552 0.000006826 -0.000003898 -0.000007362 0.000001076 -0.000002845 0.000007291 -0.000003559 265.65229999999985 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266860 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.65229999999985 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16970.inp" -scrdir="/scratch/" chk=000266860-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 000266860 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000359 0.000092 0.020813 0.005996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.225735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.6767030201 236 548 236 73 73 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 0 265.65229999999985 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084400 0.000000 4.651657 1.432743 0.000000 6.919750 1.438624 2.488310 0.000000 6.918837 1.438647 2.488267 2.488568 0.000000 4.112821 2.481036 1.422808 2.980676 3.713707 0.000000 4.113045 2.480777 1.422767 3.714663 2.981438 2.448285 0.000000 8.138094 2.481168 3.692793 1.421215 2.992052 4.073178 4.937789 0.000000 8.139829 2.481192 3.693864 2.993592 1.421138 4.938124 4.075496 3.201951 0.000000 6.823073 2.483484 3.001625 1.421328 3.697004 3.167798 4.121870 2.450529 4.071837 0.000000 6.819462 2.483514 3.000872 3.695244 1.421373 4.118884 3.168873 4.067125 2.450457 4.936525 0.000000 2.799964 3.773225 2.462908 4.357436 4.891282 1.409952 2.828377 5.477314 6.150508 4.342876 5.084472 0.000000 2.800382 3.773153 2.463028 4.892584 4.357476 2.828607 1.409976 6.149925 5.479515 5.088476 4.341972 2.455784 0.000000 9.107186 3.771585 4.872312 2.455564 4.362305 5.032377 6.157347 1.410641 4.361521 2.823320 5.470532 6.381357 7.305746 0.000000 9.108716 3.771521 4.873343 4.362918 2.455386 6.156908 5.035637 4.359359 1.410651 5.475103 2.822987 7.305514 6.384189 5.453069 0.000000 7.953217 3.772998 4.371360 2.455461 4.873087 4.328759 5.526446 2.823019 5.037981 1.410660 6.142451 5.435789 6.439150 2.440472 6.382948 0.000000 7.950201 3.773117 4.371245 4.871521 2.455644 5.523561 4.331311 5.032470 2.823243 6.143551 1.410619 6.435284 5.436305 6.377711 2.440435 7.284967 0.000000 1.826809 4.257591 2.824848 5.133197 5.132381 2.430579 2.430443 6.357291 6.358723 5.162284 5.159234 1.408390 1.408362 7.384578 7.385813 6.384100 6.381756 0.000000 9.034282 4.285820 5.156897 2.847198 5.152466 5.147613 6.414379 2.454535 5.167832 2.454739 6.376557 6.372489 7.440441 1.414945 6.382860 1.414978 7.396230 7.406031 0.000000 9.033774 4.285863 5.157498 5.151840 2.847218 6.412654 5.151003 5.163374 2.454686 6.379533 2.454538 7.438366 6.374647 6.379548 1.414936 7.398897 1.414963 7.405696 7.409117 0.000000 4.968448 2.710784 2.183086 2.720045 4.011972 1.094033 3.442107 3.565278 5.152089 2.874065 4.529716 2.168542 3.922588 4.338873 6.414122 3.784824 5.929473 3.421065 4.439199 6.753917 0.000000 4.968793 2.710362 2.183039 4.013096 2.722219 3.442108 1.094044 5.152542 3.568544 4.532868 2.878837 3.922365 2.168471 6.415741 4.344359 5.933117 3.791828 3.420906 6.756809 4.446267 4.350503 0.000000 8.460265 2.702384 3.971680 2.179330 2.740540 4.471313 5.124163 1.094789 2.951198 3.441904 3.550702 5.864418 6.376025 2.178460 3.861775 3.917774 4.343333 6.671008 3.446502 4.482899 4.039325 5.241778 0.000000 8.464073 2.702415 3.973341 2.743783 2.179248 5.125910 4.473756 2.954261 1.094794 3.557497 3.441852 6.378508 5.867569 3.867911 2.178593 4.352081 3.918008 6.674128 4.491341 3.446693 5.242672 4.041390 3.016798 0.000000 6.068261 2.707661 2.758172 2.180445 3.981751 2.906966 3.629415 3.442547 4.456804 1.094891 5.147100 3.840445 4.421925 3.918151 5.854817 2.177829 6.392379 4.493194 3.446274 6.702215 2.918640 4.101503 4.346139 3.997820 0.000000 6.062146 2.708033 2.756769 3.979403 2.180736 3.625264 2.907045 4.451594 3.442649 5.145523 1.094931 4.415988 3.837788 5.848826 3.917851 6.389113 2.177452 4.487988 6.697137 3.445916 4.097766 2.922711 3.991502 4.346314 5.271009 0.000000 2.930455 4.656427 3.454529 5.033560 5.835167 2.177858 3.922270 6.043495 7.096561 4.893255 6.020795 1.093922 3.445414 6.795666 8.277749 5.791940 7.378897 2.177792 6.692638 8.411722 2.500832 5.016262 6.471005 7.281878 4.439991 5.295786 0.000000 2.931314 4.656246 3.454626 5.836823 5.033781 3.922500 2.177912 7.096323 6.046092 6.025776 4.892931 3.445471 1.093920 8.278775 6.799410 7.384234 5.793474 2.177847 8.415103 6.695968 5.016484 2.500758 7.279339 6.474419 5.302799 4.437893 4.346685 0.000000 10.063510 4.648095 5.805108 3.443809 5.035110 5.958263 7.089982 2.169211 4.922243 3.919134 6.024800 7.310178 8.262229 1.095844 5.821416 3.436621 6.783572 8.341311 2.180772 6.702102 5.212944 7.307391 2.499494 4.487049 5.013969 6.435217 7.683947 9.233869 0.000000 10.066608 4.648051 5.806570 5.036331 3.443621 7.090228 5.962040 4.920973 2.169158 6.030592 3.918804 8.263048 7.314030 5.822939 1.095846 6.790785 3.436549 8.343756 6.707492 2.180698 7.306230 5.218452 4.481617 2.499596 6.442378 5.013672 9.233992 7.688867 6.100014 0.000000 8.143332 4.650186 5.047435 3.443714 5.807788 4.882075 6.094931 3.918842 5.957188 2.169124 7.084443 5.798809 6.861688 3.436601 7.307724 1.095858 8.250073 6.716813 2.180780 8.358335 4.385892 6.539201 5.013599 5.209937 2.498262 7.294789 6.054760 7.767254 4.347306 7.670279 0.000000 8.138515 4.650235 5.046915 5.805534 3.443875 6.091076 4.884450 5.950576 3.919068 7.084587 2.169121 6.856341 5.798658 7.300708 3.436636 8.248614 1.095862 6.713131 8.353820 2.180872 6.534603 4.393293 5.200333 5.013836 7.297414 2.497714 7.759999 6.055816 7.660926 4.347317 9.215464 0.000000 9.945231 5.380954 6.225542 3.942331 6.220565 6.130920 7.481905 3.447174 6.152324 3.447223 7.440833 7.296545 8.471257 2.184195 7.308208 2.184056 8.422376 8.374126 1.095134 8.373820 5.362453 7.831834 4.351850 5.418004 4.351198 7.767215 7.522512 9.447929 2.518233 7.540569 2.517965 9.379965 0.000000 9.944900 5.380995 6.226259 6.219816 3.942350 7.480084 6.134733 6.147409 3.447241 7.443971 3.447112 8.469079 7.299178 7.304305 2.184122 8.425201 2.184117 8.373960 8.373611 1.095132 7.828648 5.370121 5.408958 4.351941 7.772754 4.350881 9.444220 7.526586 7.534214 2.518023 9.384915 2.518228 9.302026 0.000000 C18H14ClN 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 0 265.65229999999985 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,12,13,6,7,18,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/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:34ClNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929720 0.2107533 0.1456110 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= 11628 NPrTT= 59114 LenC2= 10229 LenP2D= 33410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.60D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1207.73155409832 -1207.79827853670 -0.066724438377 -1207.93772142740 -0.139442890697 -1207.36404436576 0.573677061640 -1207.95297581269 -0.588931446936 -1208.01757518207 -0.064599369377 -1208.01829002528 -0.000714843211 -1208.01836607282 -0.000076047538 -1208.01836802984 -0.000001957026 -1208.01847557098 -0.000107541134 -1208.01847561161 -0.000000040638 -1208.01847589311 -0.000000281496 -1208.01847610392 -0.000000210810 -1208.01847613274 -0.000000028817 -1208.01847613662 -0.000000003879 -1208.01847613678 -0.000000000166 -1208.01847613677 0.000000000009 -1208.01847614 17 1.202742716182e+03 -5.796737568968e+03 1.902299673629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728599. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.82D+02 1.74D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.22D+01 2.38D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.99D-01 1.70D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 9.01D-04 4.67D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.34D-07 4.71D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.60D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.89D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.963 0.000 253.278 -0.015 0.657 125.296 531.883 -0.019 479.178 -0.018 1.265 244.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958.800S Sat Mar 3 11:19:28 2018 -100.69978 -14.04129 -9.96418 -9.95917 -9.95422 -9.95421 -9.92260 -9.92258 -9.91759 -9.91758 -9.91244 -9.91244 -9.91234 -9.91233 -9.91000 -9.90998 -9.90970 -9.90967 -9.90835 -9.90833 -9.17877 -7.00449 -6.99080 -6.99053 -0.89146 -0.80717 -0.78285 -0.77376 -0.75355 -0.69757 -0.68969 -0.68680 -0.67898 -0.67673 -0.64192 -0.57863 -0.57088 -0.55715 -0.54845 -0.54614 -0.52162 -0.49093 -0.48807 -0.45360 -0.43915 -0.43117 -0.42581 -0.41148 -0.41076 -0.40088 -0.39168 -0.39057 -0.38890 -0.38045 -0.37908 -0.35261 -0.34275 -0.33839 -0.33248 -0.32693 -0.32535 -0.31824 -0.30930 -0.30596 -0.29938 -0.26972 -0.26598 -0.24306 -0.23868 -0.23210 -0.23147 -0.22627 -0.16848 -0.05831 -0.05519 -0.05257 -0.04048 -0.03607 -0.01282 -0.01192 0.07892 0.08373 0.09031 0.09447 0.09762 0.10595 0.12662 0.12805 0.12948 0.13308 0.13398 0.14008 0.14292 0.14794 0.15058 0.15194 0.15493 0.15878 0.17330 0.18879 0.19533 0.20789 0.21675 0.22094 0.23826 0.23977 0.25193 0.25345 0.26081 0.27169 0.27216 0.27315 0.28957 0.29057 0.29269 0.29919 0.30440 0.32091 0.32220 0.32946 0.33153 0.34165 0.34338 0.35046 0.35400 0.35573 0.35679 0.36304 0.36470 0.36881 0.37826 0.37856 0.38261 0.38507 0.39626 0.39781 0.40937 0.41161 0.41258 0.42288 0.42922 0.43080 0.43713 0.43913 0.44362 0.46394 0.47656 0.48609 0.48698 0.50479 0.50486 0.51941 0.52858 0.54364 0.55331 0.55399 0.60196 0.60272 0.60797 0.61256 0.61554 0.62427 0.62498 0.63018 0.63228 0.64370 0.64990 0.65730 0.66715 0.68345 0.69467 0.70126 0.71373 0.71992 0.74715 0.79163 0.84094 0.85741 0.88717 0.89984 0.90218 0.91447 0.92866 0.94056 0.94337 0.95762 0.96963 0.97563 0.98104 1.00402 1.01643 1.05056 1.05610 1.06516 1.06690 1.08476 1.10882 1.14062 1.14739 1.17053 1.17870 1.19025 1.21868 1.25758 1.26961 1.29804 1.36321 1.38044 1.46391 1.49210 1.49680 1.60585 5.87839 5.90876 5.91385 8.80887 22.25657 22.33526 22.34998 22.52269 22.54307 22.54969 22.55497 22.55769 22.56665 22.61481 22.62624 22.63409 22.65780 22.68856 22.69810 22.76251 22.76506 22.76742 31.60133 217.71032 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064615 -0.346486 0.351453 0.338136 0.338071 -0.363276 -0.363541 -0.374021 -0.374532 -0.377239 -0.376635 -0.195272 -0.195299 -0.209908 -0.209709 -0.209957 -0.210046 -0.129839 -0.258792 -0.258798 0.272153 0.272133 0.266251 0.266273 0.266023 0.265949 0.254485 0.254495 0.227798 0.227787 0.228164 0.228181 0.230302 0.230312 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 Cl N C C C C C C C C C C C C C C C C C C -0.064615 -0.346486 0.351453 0.338136 0.338071 -0.091123 -0.091408 -0.107770 -0.108259 -0.111216 -0.110686 0.059213 0.059196 0.017890 0.018078 0.018207 0.018135 -0.129839 -0.028490 -0.028486 0.00000 1.05057592e+00 -4.09276650e-04 -1.28505763e-03 2.92962996e+02 -2.25506880e-04 2.53278306e+02 -1.52479492e-02 6.57496121e-01 1.25295540e+02 -7.4358 -5.3980 -0.0008 0.0010 0.0011 3.8511 35.6444 37.6327 44.6657 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 35.5967 37.6192 44.6569 60.3668 75.4230 85.8909 140.4852 192.5902 228.4962 245.4848 254.7209 303.3440 312.9394 352.7691 407.6818 408.9104 413.7194 435.4088 437.6777 496.2060 515.3127 521.3605 611.3812 612.1793 615.9200 628.6773 651.2034 695.1917 699.9213 702.0219 717.6813 759.1049 759.5170 816.8971 819.2350 840.8497 847.6539 893.1225 900.6261 914.0504 918.4342 943.6460 958.1978 972.0589 974.8617 985.4151 985.5844 987.9423 988.6143 992.2651 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6.7818 6.5568 6.2017 5.9918 6.1330 1.0846 1.0847 1.0883 1.0883 1.0923 1.0922 1.0885 1.0883 1.0962 1.0960 1.1015 1.1014 1.0965 1.0975 0.0035 0.0033 0.0076 0.0117 0.0162 0.0161 0.0814 0.1330 0.1734 0.2237 0.2182 0.3274 0.2916 0.3285 0.2852 0.2908 0.3024 0.7401 0.6103 0.4756 0.5894 0.5581 1.2883 1.3608 1.4392 1.6282 1.6330 0.6639 0.5912 0.9695 1.7830 0.5968 0.5662 0.4915 0.6044 0.5255 0.5276 1.1868 1.2061 0.9796 0.9978 0.6973 0.7321 0.7616 0.7676 3.4277 3.4621 0.7491 0.7447 2.3642 1.3774 1.2666 1.8141 1.0865 1.0795 0.9695 0.8486 0.8520 1.8012 0.9432 0.9256 1.0883 2.7316 3.2241 1.3911 1.5880 1.5196 4.5629 8.7127 10.0149 4.1394 2.9431 2.9408 3.1723 3.0195 2.9746 10.1209 10.0462 9.7583 9.3103 9.0693 9.4129 6.2493 6.2503 6.2986 6.2997 6.3846 6.3858 6.3728 6.3732 6.4318 6.4328 6.5172 6.5176 6.4961 6.5183 1.1993 2.7277 0.2534 0.5544 0.0171 0.0008 0.4681 2.2868 0.9112 2.8839 0.1495 1.0590 1.3998 0.4765 3.6951 4.4145 0.4671 4.1000 4.4581 26.1710 55.2205 17.4400 6.2358 0.0154 5.2261 4.8245 1.1905 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