Gaussian 09 GINC-KIMIK2031 CBGUSER 000033086 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.61159999999984 0 1 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6777.inp" -scrdir="/scratch/" chk=000033086.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033086 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 12 6 7 10 5 8 9 11 8 19 20 9 21 22 23 24 25 26 27 28 29 12 30 13 14 15 16 31 17 32 18 33 18 34 1.7207 1.2221 1.467 1.467 1.4618 1.3494 1.4646 1.4658 1.2867 1.531 1.0968 1.0986 1.5313 1.0986 1.0969 1.0969 1.0981 1.0983 1.0966 1.0961 1.0956 1.0956 1.4913 1.1043 1.4787 1.3827 1.3828 1.395 1.0849 1.3949 1.0861 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 4 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 27 27 28 5 5 12 2 2 11 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 8 9 9 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 12 30 30 11 13 13 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 110.2008 110.7679 110.7684 115.0737 116.2876 111.533 112.3429 110.9008 109.8064 110.8805 108.2909 109.5828 107.2755 110.9614 110.8883 109.7635 109.5608 108.2852 107.275 111.8649 109.5609 109.9992 108.3581 109.945 106.9758 111.8338 109.7946 110.6619 109.8426 107.8275 106.734 112.2657 110.5278 110.5272 108.3344 108.3347 106.6531 118.0724 126.5138 115.4129 116.645 123.2452 120.1084 119.0986 119.1409 121.7604 119.1157 122.8783 118.0057 119.1266 121.8828 118.9906 120.0051 119.2087 120.7862 119.9962 119.2041 120.7997 120.0054 119.9986 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 30 30 2 2 11 11 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 11 11 6 23 24 6 23 24 7 25 26 7 25 26 12 30 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 2 13 2 13 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 -57.4542 -177.0978 64.529 179.6153 59.9717 -58.4014 57.4091 -64.5933 177.0562 -179.6607 58.3369 -60.0136 61.3034 -59.7782 -177.615 -61.2976 177.6208 59.784 -150.0026 76.9128 171.5295 51.3483 -65.9776 -53.2149 -173.3961 69.278 -172.2099 65.593 -51.9731 53.119 -69.0781 173.3557 179.8212 0.1814 55.6695 176.5512 -66.8544 176.216 -62.9023 53.6921 -67.0686 53.8131 170.4076 -55.509 66.6607 -177.3889 67.2645 -170.5659 -54.6155 -176.0359 -53.8663 62.0841 -89.7211 89.8531 89.9583 -90.4675 179.5391 -0.5371 -0.0058 179.918 179.9258 0.1237 0.0042 -179.798 -179.9212 0.0546 0.0004 179.9763 -0.0114 -179.9677 179.8004 -0.1558 0.0022 -179.9997 -179.9743 0.0238 179.9635 0.0141 -0.081 179.9697 -179.9588 -0.0095 0.0431 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 10440 NPrTT= 52428 LenC2= 8777 LenP2D= 28207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00270 0.00565 0.00668 0.00874 0.00985 0.01210 0.01881 0.01986 0.02139 0.02154 0.02158 0.02163 0.02180 0.02224 0.02232 0.02247 0.02343 0.02731 0.02884 0.03911 0.04251 0.04594 0.04881 0.05092 0.05492 0.05705 0.06106 0.06118 0.07089 0.07546 0.07956 0.08937 0.08980 0.09116 0.09168 0.09181 0.10062 0.12671 0.14892 0.15599 0.15974 0.15996 0.15999 0.16002 0.16006 0.16012 0.16242 0.16313 0.17904 0.20780 0.21166 0.22020 0.22553 0.24002 0.24695 0.25001 0.25088 0.26249 0.28035 0.29228 0.30911 0.31309 0.32630 0.33109 0.33390 0.33820 0.33856 0.33893 0.33983 0.34027 0.34052 0.34059 0.34089 0.34152 0.34174 0.34302 0.34801 0.35155 0.35164 0.35312 0.35372 0.35938 0.36500 0.37041 0.40028 0.42460 0.43149 0.46438 0.46504 0.48000 0.48430 0.52148 0.60172 0.80522 0.89209 RFO step: Lambda=-1.15937091D-08. 1 2 3 0.00205603 0.00000210 0.00000000 0.00000107 0.00000009 0.00000009 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 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 3.44909 2.42393 2.79901 2.79472 2.79082 2.56397 2.79372 2.80284 2.51397 2.90411 2.08825 2.11720 2.91297 2.11785 2.08869 2.08230 2.09778 2.09823 2.08533 2.11401 2.08677 2.08700 2.79142 2.08248 2.85125 2.68704 2.68959 2.66775 2.06269 2.66056 2.06889 2.66025 2.06720 2.66388 2.06682 1.91927 1.96897 1.96407 2.00930 2.18445 2.03271 2.12923 1.91691 1.90275 1.94890 1.89899 1.91142 1.88395 1.93918 1.94755 1.90304 1.89850 1.89302 1.88088 1.93439 1.87461 1.91285 1.94261 1.90123 1.89765 1.92512 1.91622 1.91002 1.92136 1.89740 1.89329 1.97875 1.91187 1.91348 1.88669 1.88647 1.88408 2.16655 2.16594 1.95067 2.02541 2.07893 2.17885 2.17925 2.03231 2.07162 2.10591 2.07988 2.09739 2.11694 2.05794 2.10830 2.07634 2.10746 2.09938 2.06715 2.11229 2.10375 2.07679 2.07799 2.12840 -1.07970 3.12432 1.04425 2.99525 0.91608 -1.16399 1.06902 -1.05304 -3.12867 -3.00317 1.15795 -0.91767 1.09802 -1.01092 -3.07537 -1.08609 3.08816 1.02371 2.89373 0.12197 2.62527 0.49979 -1.55893 -0.85274 -2.97822 1.24625 -2.68952 1.47333 -0.60287 0.82632 -1.29401 2.91298 3.09763 -0.05197 0.95093 3.03605 -1.15497 3.03241 -1.16566 0.92651 -1.19527 0.88985 2.98202 -0.91306 1.20421 -3.00735 1.23741 -2.92850 -0.85688 -3.00453 -0.88726 1.18436 3.12740 -0.01150 -0.00705 3.13724 3.13813 -0.00298 -0.00623 3.13584 -3.14095 0.00185 0.00015 -3.14024 3.14056 -0.00107 -0.00058 3.14097 0.00045 -3.14106 3.14083 -0.00068 0.00039 -3.14115 -3.14116 0.00048 3.14043 -0.00065 -0.00125 3.14085 -3.14085 0.00023 0.00069 -3.14141 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00005 0.00020 -0.00006 -0.00011 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00012 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00012 -0.00002 -0.00004 -0.00024 -0.00022 0.00016 -0.00006 0.00000 0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00007 0.00004 -0.00006 -0.00001 -0.00010 0.00008 0.00012 -0.00003 -0.00003 -0.00013 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00011 0.00016 -0.00005 -0.00006 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00017 -0.00013 -0.00014 0.00000 0.00003 0.00002 0.00012 0.00019 0.00014 -0.00003 0.00003 -0.00001 -0.00009 -0.00010 -0.00008 0.00012 0.00012 0.00013 -0.00059 0.00032 0.00132 0.00131 0.00137 0.00042 0.00041 0.00047 -0.00145 -0.00154 -0.00158 -0.00046 -0.00055 -0.00058 0.00014 -0.00011 -0.00008 0.00000 -0.00016 -0.00007 0.00002 -0.00015 -0.00008 0.00000 -0.00016 0.00016 0.00035 0.00023 0.00009 0.00028 0.00016 0.00011 0.00029 0.00018 -0.00090 -0.00084 -0.00068 -0.00062 -0.00077 -0.00060 -0.00083 -0.00067 0.00026 0.00029 0.00010 0.00012 -0.00019 -0.00017 -0.00004 -0.00001 -0.00004 -0.00004 -0.00007 -0.00007 -0.00008 -0.00008 -0.00010 -0.00011 -0.00010 -0.00008 -0.00011 -0.00008 0.00016 0.00014 0.00017 0.00014 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00017 0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00008 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00011 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00012 -0.00003 -0.00004 -0.00031 -0.00038 0.00020 -0.00011 0.00000 0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00001 0.00006 0.00002 0.00006 -0.00005 0.00000 -0.00009 0.00008 0.00008 -0.00008 0.00005 -0.00011 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00006 0.00010 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00021 -0.00018 -0.00019 -0.00004 -0.00002 -0.00002 0.00015 0.00015 0.00015 -0.00001 -0.00001 -0.00001 -0.00011 -0.00011 -0.00011 0.00011 0.00011 0.00011 -0.00102 0.00050 0.00203 0.00204 0.00211 0.00053 0.00055 0.00061 -0.00222 -0.00240 -0.00236 -0.00059 -0.00076 -0.00073 0.00010 -0.00019 -0.00012 -0.00009 -0.00023 -0.00009 -0.00006 -0.00020 -0.00009 -0.00006 -0.00020 0.00023 0.00042 0.00034 0.00019 0.00038 0.00030 0.00019 0.00037 0.00030 -0.00080 -0.00074 -0.00054 -0.00048 -0.00115 -0.00096 -0.00121 -0.00102 0.00026 0.00033 0.00006 0.00014 -0.00019 -0.00013 -0.00001 0.00005 -0.00005 -0.00006 -0.00013 -0.00013 -0.00005 -0.00006 -0.00011 -0.00013 -0.00005 0.00000 -0.00004 0.00000 0.00010 0.00005 0.00011 0.00007 3.44904 2.42391 2.79902 2.79475 2.79086 2.56419 2.79373 2.80273 2.51392 2.90409 2.08824 2.11722 2.91298 2.11786 2.08868 2.08232 2.09780 2.09827 2.08538 2.11401 2.08677 2.08699 2.79153 2.08246 2.85122 2.68705 2.68960 2.66775 2.06270 2.66056 2.06890 2.66027 2.06720 2.66389 2.06683 1.91915 1.96894 1.96404 2.00898 2.18406 2.03291 2.12912 1.91691 1.90280 1.94886 1.89895 1.91146 1.88395 1.93922 1.94750 1.90307 1.89850 1.89299 1.88089 1.93446 1.87463 1.91291 1.94255 1.90123 1.89756 1.92520 1.91630 1.90995 1.92142 1.89728 1.89326 1.97873 1.91186 1.91347 1.88671 1.88649 1.88409 2.16650 2.16603 1.95063 2.02538 2.07896 2.17884 2.17927 2.03230 2.07162 2.10591 2.07989 2.09738 2.11695 2.05795 2.10829 2.07635 2.10745 2.09938 2.06716 2.11228 2.10374 2.07680 2.07800 2.12838 -1.07990 3.12413 1.04407 2.99521 0.91606 -1.16401 1.06916 -1.05289 -3.12851 -3.00319 1.15794 -0.91768 1.09791 -1.01103 -3.07548 -1.08598 3.08826 1.02382 2.89271 0.12247 2.62730 0.50183 -1.55682 -0.85221 -2.97767 1.24686 -2.69175 1.47094 -0.60523 0.82573 -1.29477 2.91225 3.09773 -0.05216 0.95081 3.03596 -1.15520 3.03232 -1.16571 0.92631 -1.19536 0.88979 2.98181 -0.91283 1.20462 -3.00701 1.23760 -2.92813 -0.85657 -3.00435 -0.88689 1.18466 3.12660 -0.01224 -0.00759 3.13676 3.13699 -0.00394 -0.00744 3.13483 -3.14069 0.00218 0.00022 -3.14010 3.14037 -0.00120 -0.00060 3.14102 0.00039 -3.14111 3.14070 -0.00081 0.00035 -3.14122 -3.14127 0.00035 3.14039 -0.00065 -0.00129 3.14085 -3.14076 0.00029 0.00081 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.008544 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.507670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 12 6 7 10 5 8 9 11 8 19 20 9 21 22 23 24 25 26 27 28 29 12 30 13 14 15 16 31 17 32 18 33 18 34 1.8252 1.2827 1.4812 1.4789 1.4768 1.3568 1.4784 1.4832 1.3303 1.5368 1.1051 1.1204 1.5415 1.1207 1.1053 1.1019 1.1101 1.1103 1.1035 1.1187 1.1043 1.1044 1.4772 1.102 1.5088 1.4219 1.4233 1.4117 1.0915 1.4079 1.0948 1.4077 1.0939 1.4097 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 8 4 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 27 27 28 5 5 12 2 2 11 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 8 9 9 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 12 30 30 11 13 13 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 109.966 112.8136 112.533 115.1242 125.1595 116.4655 121.9957 109.831 109.0198 111.6638 108.8041 109.5162 107.9422 111.107 111.5864 109.0361 108.7761 108.4623 107.7666 110.8325 107.4073 109.5982 111.3032 108.9322 108.7272 110.3013 109.7913 109.4363 110.086 108.7128 108.4774 113.374 109.5422 109.6342 108.0996 108.0867 107.9501 124.1344 124.099 111.7652 116.0474 119.1137 124.8387 124.8621 116.4427 118.6952 120.6599 119.1682 120.1719 121.2919 117.9113 120.7969 118.9654 120.7487 120.2859 118.4392 121.0251 120.5357 118.9913 119.0603 121.9485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 30 30 2 2 11 11 12 12 15 15 12 12 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 11 11 6 23 24 6 23 24 7 25 26 7 25 26 12 30 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 2 13 2 13 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 -61.8622 179.0102 59.8312 171.615 52.4874 -66.6915 61.2502 -60.335 -179.2594 -172.0692 66.3456 -52.5788 62.9118 -57.9214 -176.2056 -62.2284 176.9385 58.6543 165.7984 6.9884 150.4168 28.636 -89.32 -48.8585 -170.6394 71.4047 -154.0984 84.4159 -34.5417 47.3446 -74.1411 166.9013 177.4812 -2.9779 54.4843 173.9528 -66.1747 173.7442 -66.7873 53.0852 -68.484 50.9845 170.857 -52.3147 68.9959 -172.3086 70.8985 -167.7909 -49.0955 -172.1471 -50.8365 67.8589 179.1868 -0.6588 -0.4038 179.7505 179.8018 -0.1707 -0.3569 179.6705 -179.9631 0.1057 0.0089 -179.9223 179.9408 -0.0614 -0.0335 179.9643 0.0255 -179.9692 179.956 -0.0387 0.0226 -179.9747 -179.9751 0.0276 179.9337 -0.0373 -0.0715 179.9575 -179.9575 0.0134 0.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61159999999984 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.713162 0.000000 10.460788 7.134055 0.000000 8.306971 4.251524 2.895440 0.000000 7.333891 3.076559 4.200885 1.349407 0.000000 10.657564 6.456373 1.466984 2.481763 3.707113 0.000000 9.455640 6.493286 1.467027 2.482540 3.718111 2.406346 0.000000 9.462863 5.172522 2.469537 1.464567 2.375059 1.531028 2.858619 0.000000 8.075039 5.217843 2.470695 1.465793 2.391951 2.859517 1.531299 2.422681 0.000000 11.762825 8.432018 1.461795 4.258819 5.595216 2.410321 2.410362 3.772561 3.773434 0.000000 6.835402 2.313474 5.005020 2.190078 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6.983520 7.308185 6.554723 8.719367 7.409065 9.390086 8.787540 0.000000 9.610488 7.207376 2.162022 2.809311 3.836842 1.120376 2.705636 2.183431 3.327146 2.811341 4.944478 6.186566 6.598148 5.983174 7.988798 6.935120 8.734966 8.249954 1.799773 0.000000 10.653254 6.503716 2.159333 2.817069 3.930135 2.708055 1.120718 3.324525 2.178133 2.800665 4.462558 5.846919 6.772671 6.679302 8.096281 7.914132 9.148187 9.044135 3.712990 2.504454 0.000000 11.673504 6.965674 2.115451 3.422426 4.623764 3.382091 1.105290 3.897054 2.162621 2.646888 5.001268 6.455888 7.556093 7.587779 8.868247 8.894100 10.014395 10.001605 4.213336 3.713562 1.798233 0.000000 7.577047 5.974004 3.433933 2.091525 2.455851 2.192342 3.861162 1.101907 3.423377 4.641119 3.786163 4.770654 4.841887 3.999807 6.228692 4.876762 6.836836 6.240423 2.561432 2.479258 4.077363 4.909905 0.000000 8.733416 6.274721 2.760309 2.125760 2.908876 2.168192 3.372834 1.110098 2.877467 4.073007 4.041551 5.226458 5.609849 5.031908 6.993517 6.032847 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4.802365 5.507121 1.799565 0.000000 12.959117 9.112995 2.120567 4.867448 6.219690 3.412814 2.701899 4.581517 4.080434 1.104390 6.946355 8.418809 9.299716 9.024338 10.689513 10.180767 11.690222 11.437583 3.656652 3.817266 3.169052 2.415241 5.521180 4.724485 4.225730 4.776892 1.799516 1.786278 0.000000 8.162905 2.452435 5.075857 2.678188 2.151271 5.093333 4.053463 4.110587 2.641952 6.419278 1.101999 2.145600 3.558900 4.243757 4.635630 5.647674 5.949354 6.346757 6.082979 5.261161 4.234347 4.521755 4.500351 4.463482 2.940478 2.020039 6.711713 7.194110 6.689719 0.000000 4.969078 4.095575 5.921713 3.328965 2.231423 4.925387 5.761645 3.596613 4.703652 7.265773 2.845697 2.830724 2.173976 1.091530 3.435445 2.175613 3.929121 3.422339 5.464264 4.949362 5.815495 6.735164 2.908609 4.024285 5.128270 4.913852 7.478298 7.604609 8.026870 3.943137 0.000000 4.977324 2.370638 9.152947 6.303030 4.982784 8.604923 8.409086 7.285675 7.029587 10.556332 4.112829 2.635686 2.164052 3.429517 1.094812 3.919948 2.181556 3.423547 9.386574 8.592474 8.398806 9.070037 6.974045 7.597286 7.286564 6.583541 10.748659 11.159758 11.049739 4.635554 4.325397 0.000000 2.917794 5.855995 8.094955 5.757895 4.748619 6.884851 8.135815 5.680129 7.184849 9.334792 5.253495 4.776769 3.456689 2.183732 3.919238 1.093914 3.449894 2.175233 7.156090 6.818699 8.125395 9.155946 4.732648 6.000754 7.577171 7.426110 9.487132 9.500591 10.204310 6.352154 2.519601 5.013844 0.000000 2.925788 4.818152 10.708911 7.880303 6.529247 9.879157 10.203217 8.529592 8.901836 12.095230 6.050055 4.675957 3.462119 3.931281 2.183056 3.451141 1.093716 2.179460 10.483556 9.809730 10.155313 11.007130 7.930499 8.825450 9.194855 8.639437 12.252669 12.550491 12.740790 6.818234 5.022803 2.532163 4.347242 0.000000 0.8328071 0.1289667 0.1126488 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8711 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1203.03455085283 -1203.11977688560 -0.085226032769 -1203.14199982454 -0.022222938937 -1202.69389612253 0.448103702007 -1203.31671581466 -0.622819692121 -1203.33645741126 -0.019741596601 -1203.34186869490 -0.005411283646 -1203.34203618823 -0.000167493331 -1203.34211400066 -0.000077812424 -1203.34212637866 -0.000012378005 -1203.34207227713 0.000054101533 -1203.34207218678 0.000000090348 -1203.34207238828 -0.000000201504 -1203.34207250437 -0.000000116084 -1203.34207253619 -0.000000031819 -1203.34207253767 -0.000000001482 -1203.34207253770 -0.000000000032 -1203.34207253773 -0.000000000023 -1203.34207253773 -0.000000000005 -1203.34207254 19 1.199819635447e+03 -5.499275193447e+03 1.758680971024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.33211350e-01 1.11692443e+00 -7.05539085e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032899305 0.028311555 0.005425300 -0.014739352 -0.066253914 -0.000141345 0.002148763 0.005266147 0.005303290 0.070341548 0.014865460 -0.019556064 -0.026010995 -0.024238044 0.021585848 -0.008568796 0.001218557 0.006685098 -0.006951435 0.001906171 0.007384049 -0.000182944 -0.003841319 0.009409591 0.000220026 0.007266186 -0.010322639 0.003085977 0.007508382 0.007506962 -0.030697937 0.008356625 -0.017683917 0.007830456 0.039002817 0.002481581 0.029340337 -0.019902997 -0.005764310 -0.002962512 0.023757101 -0.000266843 -0.024359099 -0.003772176 0.003465566 0.006500781 0.014881159 -0.001191626 -0.011635361 -0.011673414 0.001820467 0.021584315 -0.016431579 -0.003313844 0.003798746 0.000093372 0.004349156 0.001282556 -0.008681383 -0.011263484 0.000141262 -0.007415130 -0.012389896 0.001263871 0.006321842 0.000380594 -0.002905660 -0.004615846 -0.000865501 0.001068306 0.005389513 0.010258093 0.000453121 0.007641556 0.009989549 -0.004114246 -0.001271476 -0.004524214 0.004790989 -0.006491534 -0.012541273 0.003515441 -0.002719055 0.004363374 -0.000914544 0.006038240 -0.001843443 0.006761028 0.000761035 0.000628226 0.006611915 -0.001522233 -0.000151914 0.003637156 -0.006028606 -0.000570202 -0.001662535 0.005809467 0.000387900 -0.005771870 0.000463522 0.000965874 0.070341548 0.014859842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.39910197229 -1203.39912359751 -0.000021625224 -1203.39912361736 -0.000000019847 -1203.39912365645 -0.000000039093 -1203.39912370178 -0.000000045326 -1203.39912371506 -0.000000013278 -1203.39912371551 -0.000000000455 -1203.39912371552 -0.000000000003 -1203.39912371554 -0.000000000024 -1203.39912372 9 1.198477615383e+03 -5.450759513502e+03 1.735364435299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701366 -18.738183 -14.074939 -14.056339 -14.012571 -9.980923 -9.968909 -9.955042 -9.949298 -9.946124 -9.942369 -9.933182 -9.928803 -9.919692 -9.918518 -9.918150 -9.912516 -9.911945 -9.180398 -7.006040 -6.992590 -6.992067 -0.957773 -0.930281 -0.867331 -0.807853 -0.790788 -0.759300 -0.725831 -0.690450 -0.685313 -0.672093 -0.629062 -0.612947 -0.580279 -0.559611 -0.552276 -0.521709 -0.501990 -0.496281 -0.457187 -0.445519 -0.439918 -0.434316 -0.430968 -0.423452 -0.417215 -0.406803 -0.387305 -0.383440 -0.376760 -0.371150 -0.359721 -0.357029 -0.351340 -0.341689 -0.337153 -0.331927 -0.326991 -0.326595 -0.314980 -0.309762 -0.280846 -0.267018 -0.238919 -0.236365 -0.219469 -0.202678 -0.196068 -0.186549 -0.102714 -0.047029 -0.045186 -0.011572 0.027157 0.046429 0.065637 0.067526 0.087679 0.093015 0.104330 0.107185 0.109212 0.112683 0.119903 0.123924 0.133419 0.138187 0.149366 0.150482 0.151082 0.157395 0.158621 0.166749 0.173685 0.175975 0.187675 0.197730 0.198840 0.207214 0.209546 0.216148 0.225667 0.226996 0.244375 0.256112 0.261639 0.263171 0.274363 0.284596 0.291617 0.301104 0.303540 0.308922 0.318497 0.325477 0.327745 0.334819 0.343624 0.346691 0.353978 0.357631 0.363725 0.370104 0.379202 0.383332 0.388268 0.395376 0.401813 0.408907 0.416926 0.421878 0.425519 0.433068 0.443138 0.464420 0.465304 0.480707 0.497426 0.509251 0.514836 0.524240 0.533631 0.542821 0.575237 0.582907 0.597544 0.617651 0.625838 0.640775 0.673704 0.684613 0.690433 0.702024 0.724654 0.741577 0.760484 0.766173 0.786394 0.806475 0.818470 0.825597 0.860177 0.879634 0.886181 0.894983 0.904523 0.911473 0.932016 0.946034 0.959090 0.972623 0.981928 1.011611 1.017676 1.021116 1.039268 1.062363 1.073683 1.084046 1.107284 1.119404 1.127775 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-0.05364 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.22402 0.97457 1.01043 1.08757 0.92849 1.79318 1.80209 1.79229 0.22805 0.22787 0.22817 0.80146 0.90936 0.78961 0.77989 0.97354 0.76584 1.13255 0.85915 0.97456 0.87211 1.30110 0.98007 1.07779 0.43180 0.35192 0.27176 1.15941 0.83091 0.83386 0.73279 0.90025 1.16275 0.94684 0.06271 0.34181 0.10223 1.15926 0.83107 0.82932 0.70836 0.89901 1.13240 1.00423 0.07107 0.32107 0.14489 1.15986 0.83016 0.89693 0.76327 0.88430 0.86879 1.12670 -0.02636 0.24992 0.23010 1.17433 0.81420 0.73227 0.62492 0.85070 0.94159 0.84307 0.04754 0.22744 0.10566 1.17433 0.81419 0.73121 0.63478 0.88027 0.87224 0.88139 0.07944 0.16838 0.13551 1.17431 0.81417 0.73748 0.61633 0.90688 0.88928 0.84381 0.09260 0.14833 0.12661 1.17428 0.81421 0.73337 0.63724 0.85102 0.95860 0.83833 0.03957 0.19912 0.10962 1.17429 0.81434 0.73467 0.68668 0.79581 0.93826 0.94299 0.08934 0.21489 0.22338 1.17432 0.81407 0.75614 0.54142 0.89889 0.83233 0.88509 0.06815 0.23993 0.15166 1.17459 0.81376 0.78646 0.39976 0.91137 0.71513 0.85154 0.04191 0.16543 0.05909 1.17438 0.81390 0.75480 0.45697 0.90377 0.80028 0.89448 -0.10453 0.17684 -0.14855 1.17440 0.81395 0.75674 0.56844 0.96251 0.75327 0.88965 0.16576 0.21089 0.01038 1.17441 0.81401 0.75674 0.55741 0.90750 0.75597 0.93788 0.05013 0.21386 0.16703 1.17437 0.81407 0.75119 0.52481 0.89150 0.79566 0.93317 -0.06849 0.22723 0.18321 1.17437 0.81408 0.75163 0.53664 0.94894 0.78971 0.88226 0.17522 0.20458 -0.05109 1.17454 0.81395 0.75558 0.64035 0.85494 0.82909 0.83677 -0.01400 0.21569 -0.01137 0.51408 0.26668 0.50900 0.29407 0.50897 0.29459 0.51395 0.26346 0.51066 0.25782 0.51072 0.26051 0.50845 0.25044 0.51285 0.26544 0.50881 0.29735 0.51260 0.25908 0.51262 0.25892 0.50981 0.26504 0.50901 0.19974 0.50787 0.20786 0.51199 0.23664 0.51155 0.23223 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 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060252 -0.252822 -0.073565 -0.100681 0.016342 -0.361732 -0.371748 -0.349814 -0.355365 -0.614640 -0.361996 0.080953 0.277654 -0.305986 -0.334943 -0.226731 -0.226355 -0.095542 0.219239 0.196932 0.196436 0.222592 0.231521 0.228770 0.241111 0.221716 0.193840 0.228323 0.228461 0.225149 0.291250 0.284277 0.251378 0.256228 0.00000 2.88867479e+00 4.12329243e-01 5.27471560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3423 1.0480 1.3407 7.5369 -101.8016 -117.0593 -119.3719 -0.3986 0.9339 0.1362 10.9427 -4.3150 -6.6277 -0.3986 0.9339 0.1362 204.1406 -29.3226 -23.2756 29.5293 -28.0928 -55.3193 82.5767 7.9867 -8.3802 13.0083 -9209.8152 -395.4460 -1822.0255 -300.1779 1025.8262 -414.9839 -142.8066 724.6930 -164.9404 -1740.9038 -1980.7690 -366.5749 -2.0978 277.7846 -152.3880 0 -1203.3991237 3.84E-9 1.034E-5 8.1356343,-3.208133,-4.9275013,-0.2963797,0.6943583,0.1012443 C01 [X(C13H16Cl1N3O1)] 2.8886748 0.4123292 0.5274716 @ 0.000000421 -0.000005162 0.000001870 0.000004176 0.000008963 0.000004594 0.000002585 0.000005167 0.000000650 0.000044063 -0.000048962 0.000008381 -0.000042760 0.000021814 -0.000018552 -0.000003260 -0.000001831 -0.000001078 -0.000004755 0.000002402 -0.000005327 -0.000004954 0.000011387 0.000005310 -0.000008040 0.000009392 -0.000005853 0.000002744 0.000000422 -0.000001231 0.000030819 0.000017296 0.000024788 -0.000018922 -0.000009157 -0.000012937 0.000012381 -0.000000120 -0.000003038 -0.000003050 -0.000002119 0.000009709 -0.000005358 0.000002365 -0.000000747 0.000004391 -0.000003367 -0.000003040 0.000000762 -0.000002765 -0.000002576 -0.000003901 -0.000002772 0.000004019 -0.000000843 -0.000001827 0.000001866 0.000000678 -0.000004273 -0.000001181 -0.000000844 -0.000000652 -0.000001199 -0.000000769 0.000004110 -0.000000314 0.000001605 -0.000004838 0.000003066 -0.000002619 0.000004315 0.000003360 -0.000002621 0.000008086 -0.000003828 -0.000004685 -0.000000966 -0.000001739 0.000000633 -0.000001708 -0.000001194 -0.000000052 -0.000000376 0.000001884 -0.000000416 0.000001992 -0.000001249 0.000000276 0.000000940 -0.000005596 0.000002797 -0.000001496 0.000000012 -0.000000773 0.000000555 -0.000001706 0.000001277 -0.000005598 0.000003495 -0.000000986 -0.000001217 -0.000000617 249.61159999999984 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000033086 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7743.inp" -scrdir="/scratch/" chk=000033086-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033086 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000407 0.000069 0.042597 0.015247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.293253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.5183668982 220 508 220 70 70 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 0 249.61159999999984 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807271 0.000000 10.847447 7.391416 0.000000 8.288839 4.691947 2.862371 0.000000 7.084385 3.584003 4.214761 1.356797 0.000000 9.715338 7.147143 1.481173 2.482598 3.661421 0.000000 10.708967 6.452024 1.478905 2.482446 3.747269 2.424250 0.000000 8.452999 5.952080 2.469823 1.478373 2.393697 1.536791 2.900754 0.000000 9.605581 5.048020 2.491025 1.483198 2.521601 2.920732 1.541478 2.517911 0.000000 12.135869 8.767169 1.476837 4.291054 5.635372 2.463984 2.458083 3.803725 3.817631 0.000000 7.155792 2.343350 5.107877 2.350203 1.330332 4.810176 4.320938 3.636652 2.920489 6.511923 0.000000 6.149325 1.282690 6.550787 3.730110 2.481362 6.125495 5.784645 4.862851 4.395565 7.955946 1.477155 0.000000 4.643741 2.409372 7.296595 4.444616 3.088672 6.591802 6.752388 5.248831 5.443391 8.699797 2.646687 1.508816 0.000000 4.107885 3.729475 6.934995 4.230028 2.980613 5.992750 6.658786 4.653128 5.501938 8.296812 3.165780 2.598275 1.421920 0.000000 4.102375 2.770956 8.706632 5.848740 4.494147 8.012220 8.107395 6.667766 6.771773 10.108940 3.886237 2.492941 1.423269 2.447649 0.000000 2.793507 4.870647 8.070488 5.499078 4.325827 6.989286 7.924828 5.697007 6.839555 9.383411 4.575795 3.878116 2.462119 1.411711 2.825398 0.000000 2.796052 4.178464 9.644253 6.830891 5.487001 8.792897 9.182340 7.444245 7.902882 11.027224 5.104525 3.809444 2.467684 2.837612 1.407907 2.463549 0.000000 1.825181 5.025520 9.339848 6.658828 5.392648 8.322083 9.077967 7.005642 7.907086 10.678759 5.356705 4.324516 2.818564 2.428895 2.420675 1.407746 1.409666 0.000000 10.052482 8.061641 2.117037 3.424518 4.505012 1.105052 3.381215 2.162790 3.922178 2.653222 5.727444 6.983519 7.308185 6.554723 8.719366 7.409065 9.390086 8.787540 0.000000 9.610487 7.207376 2.162021 2.809311 3.836842 1.120377 2.705636 2.183432 3.327146 2.811341 4.944478 6.186566 6.598149 5.983175 7.988797 6.935120 8.734967 8.249955 1.799773 0.000000 10.653253 6.503715 2.159334 2.817069 3.930135 2.708055 1.120719 3.324526 2.178135 2.800666 4.462558 5.846919 6.772671 6.679303 8.096281 7.914132 9.148187 9.044136 3.712989 2.504454 0.000000 11.673504 6.965674 2.115451 3.422426 4.623764 3.382091 1.105290 3.897054 2.162622 2.646888 5.001269 6.455888 7.556094 7.587780 8.868247 8.894101 10.014396 10.001605 4.213335 3.713562 1.798233 0.000000 7.577047 5.974004 3.433933 2.091525 2.455852 2.192342 3.861162 1.101907 3.423377 4.641119 3.786163 4.770654 4.841888 3.999808 6.228691 4.876762 6.836836 6.240424 2.561431 2.479258 4.077363 4.909905 0.000000 8.733416 6.274720 2.760309 2.125760 2.908876 2.168191 3.372834 1.110098 2.877467 4.073007 4.041551 5.226457 5.609849 5.031908 6.993516 6.032847 7.755208 7.317369 2.440100 3.092871 4.061292 4.187887 1.797771 0.000000 9.953463 5.278369 2.826380 2.132594 3.011394 3.437998 2.187374 2.903045 1.110337 4.132403 3.300494 4.708271 5.783848 5.890255 7.071600 7.218626 8.216340 8.255424 4.267965 4.101858 3.096896 2.443653 3.880118 2.828507 0.000000 9.638386 4.442843 3.427767 2.122942 2.708805 3.859687 2.164570 3.437076 1.103511 4.614539 2.622719 4.009779 5.243796 5.554988 6.470820 6.943523 7.699611 7.877968 4.915957 4.045374 2.420026 2.531406 4.190871 3.885941 1.796452 0.000000 12.264518 8.999096 2.177936 4.644452 5.928667 2.804730 2.792918 4.250633 4.252215 1.118687 6.787917 8.192080 8.906075 8.492361 10.296545 9.548966 11.192938 10.833801 3.067968 2.692533 2.673388 3.053316 4.943505 4.753640 4.794860 4.890450 0.000000 12.367742 9.487079 2.119312 4.866530 6.181121 2.701257 3.407392 4.065359 4.602246 1.104269 7.178814 8.594071 9.213719 8.672597 10.635856 9.661671 11.466737 11.004877 2.415385 3.171048 3.804463 3.653557 4.798702 4.174373 4.802364 5.507120 1.799564 0.000000 12.959117 9.112995 2.120567 4.867448 6.219690 3.412814 2.701900 4.581517 4.080435 1.104391 6.946356 8.418809 9.299716 9.024339 10.689513 10.180768 11.690222 11.437584 3.656652 3.817266 3.169053 2.415241 5.521180 4.724485 4.225730 4.776892 1.799516 1.786278 0.000000 8.162905 2.452436 5.075857 2.678188 2.151271 5.093333 4.053463 4.110587 2.641951 6.419278 1.102000 2.145600 3.558901 4.243758 4.635630 5.647675 5.949354 6.346758 6.082978 5.261161 4.234347 4.521755 4.500351 4.463482 2.940478 2.020039 6.711713 7.194109 6.689719 0.000000 4.969078 4.095575 5.921714 3.328965 2.231423 4.925387 5.761645 3.596613 4.703652 7.265773 2.845697 2.830724 2.173977 1.091530 3.435444 2.175613 3.929121 3.422339 5.464264 4.949363 5.815495 6.735165 2.908609 4.024285 5.128270 4.913853 7.478298 7.604609 8.026870 3.943138 0.000000 4.977324 2.370638 9.152947 6.303031 4.982784 8.604923 8.409086 7.285675 7.029587 10.556332 4.112829 2.635686 2.164052 3.429517 1.094812 3.919949 2.181556 3.423547 9.386574 8.592474 8.398806 9.070038 6.974045 7.597286 7.286564 6.583541 10.748659 11.159758 11.049739 4.635554 4.325398 0.000000 2.917793 5.855995 8.094955 5.757895 4.748619 6.884850 8.135814 5.680128 7.184848 9.334792 5.253494 4.776768 3.456688 2.183731 3.919238 1.093913 3.449894 2.175233 7.156089 6.818699 8.125395 9.155946 4.732647 6.000754 7.577171 7.426110 9.487132 9.500590 10.204310 6.352154 2.519600 5.013844 0.000000 2.925788 4.818152 10.708911 7.880303 6.529247 9.879156 10.203217 8.529592 8.901835 12.095230 6.050055 4.675957 3.462119 3.931280 2.183056 3.451140 1.093715 2.179459 10.483556 9.809730 10.155313 11.007130 7.930499 8.825450 9.194855 8.639437 12.252669 12.550490 12.740790 6.818235 5.022803 2.532164 4.347242 0.000000 C13H16ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:10,14,15,16,17,6,7,8,9,11,13,18,12,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:34ClO1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s4s6;s4s7;s3;s5;s2s11;s12;s13;s13;s14;s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8328071 0.1289667 0.1126488 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= 10440 NPrTT= 52428 LenC2= 8711 LenP2D= 27880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1203.07031405167 -1202.16065784936 0.909656202309 -1202.96415226024 -0.803494410882 -1203.32771197479 -0.363559714553 -1203.36252319836 -0.034811223563 -1203.39542298295 -0.032899784595 -1203.39685132395 -0.001428341004 -1203.39869825082 -0.001846926869 -1203.39908787175 -0.000389620925 -1203.39912864540 -0.000040773655 -1203.39913954615 -0.000010900741 -1203.39916098728 -0.000021441130 -1203.39915979224 0.000001195038 -1203.39916138299 -0.000001590756 -1203.39916130655 0.000000076441 -1203.39916150752 -0.000000200966 -1203.39916151728 -0.000000009760 -1203.39916151816 -0.000000000882 -1203.39916151819 -0.000000000030 -1203.39916151821 -0.000000000019 -1203.39916152 20 1.198477701897e+03 -5.450760136856e+03 1.735364906542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 7.08D+02 1.80D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.36D+02 3.61D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.42D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 9.23D-04 3.77D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.84D-07 4.02D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.69D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.27D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.790 3.588 192.055 4.060 3.132 91.155 494.658 50.271 449.450 15.237 12.315 147.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2173.600S Tue May 2 23:06:09 2017 -100.70135 -18.73817 -14.07493 -14.05632 -14.01259 -9.98092 -9.96890 -9.95504 -9.94930 -9.94613 -9.94238 -9.93317 -9.92880 -9.91969 -9.91852 -9.91814 -9.91251 -9.91194 -9.18039 -7.00603 -6.99258 -6.99205 -0.95777 -0.93028 -0.86734 -0.80785 -0.79078 -0.75930 -0.72583 -0.69045 -0.68531 -0.67209 -0.62906 -0.61295 -0.58028 -0.55961 -0.55227 -0.52171 -0.50199 -0.49628 -0.45719 -0.44552 -0.43992 -0.43432 -0.43097 -0.42345 -0.41721 -0.40680 -0.38730 -0.38344 -0.37676 -0.37114 -0.35972 -0.35703 -0.35134 -0.34168 -0.33715 -0.33193 -0.32699 -0.32660 -0.31497 -0.30976 -0.28084 -0.26702 -0.23891 -0.23637 -0.21947 -0.20267 -0.19606 -0.18655 -0.10271 -0.04703 -0.04519 -0.01157 0.02716 0.04643 0.06563 0.06755 0.08768 0.09302 0.10434 0.10719 0.10921 0.11268 0.11990 0.12392 0.13343 0.13819 0.14936 0.15048 0.15107 0.15740 0.15862 0.16676 0.17369 0.17599 0.18768 0.19778 0.19884 0.20721 0.20956 0.21617 0.22567 0.22699 0.24438 0.25611 0.26165 0.26320 0.27439 0.28461 0.29162 0.30111 0.30355 0.30893 0.31850 0.32548 0.32775 0.33482 0.34363 0.34671 0.35398 0.35763 0.36371 0.37010 0.37920 0.38334 0.38828 0.39538 0.40181 0.40891 0.41693 0.42186 0.42554 0.43307 0.44315 0.46443 0.46535 0.48072 0.49740 0.50925 0.51483 0.52424 0.53361 0.54284 0.57525 0.58292 0.59753 0.61765 0.62583 0.64078 0.67370 0.68464 0.69044 0.70201 0.72468 0.74159 0.76048 0.76612 0.78638 0.80647 0.81846 0.82561 0.86018 0.87964 0.88619 0.89498 0.90453 0.91148 0.93202 0.94603 0.95908 0.97262 0.98192 1.01161 1.01768 1.02112 1.03927 1.06237 1.07368 1.08405 1.10734 1.11941 1.12777 1.13002 1.14836 1.18999 1.19739 1.20904 1.22938 1.23897 1.30300 1.37339 1.40545 1.47227 1.47662 1.49288 1.55487 1.70184 5.87612 5.90874 5.91130 8.80532 22.26555 22.46494 22.46968 22.53802 22.55789 22.56416 22.56902 22.59554 22.64263 22.64461 22.68184 22.70063 22.77551 31.39657 31.50288 31.54231 41.56505 217.70659 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 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060215 -0.252812 -0.073705 -0.100833 0.016370 -0.361825 -0.371859 -0.349668 -0.355153 -0.614449 -0.362003 0.080955 0.277675 -0.306108 -0.334858 -0.226754 -0.226345 -0.095555 0.219269 0.196986 0.196465 0.222626 0.231485 0.228753 0.241070 0.221675 0.193803 0.228284 0.228421 0.225141 0.291287 0.284245 0.251398 0.256233 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 Cl O N N N C C C C C C C C C C C C C -0.060215 -0.252812 -0.073705 -0.100833 0.016370 0.054430 0.047232 0.110571 0.107592 0.036058 -0.136862 0.080955 0.277675 -0.014821 -0.050614 0.024644 0.029888 -0.095555 0.00000 -2.76727733e+00 -1.05622713e+00 1.37993362e-01 3.05789990e+02 3.58806321e+00 1.92054711e+02 4.05960327e+00 3.13228318e+00 9.11549024e+01 -7.5303 -1.5580 -0.0023 -0.0014 -0.0007 6.0345 15.8579 22.5970 40.3550 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 15.1514 22.2308 40.3043 52.0532 89.1443 131.6300 144.0240 181.5303 187.4782 204.5019 239.3078 259.5431 268.5081 294.2212 303.5316 327.7136 348.8215 378.6660 388.9798 409.6740 454.7170 473.4047 475.6925 504.8248 556.3480 620.4517 626.2887 664.5490 672.2415 743.1947 744.4597 764.9957 786.8959 837.1880 841.7585 854.2292 894.9213 937.7446 989.3583 991.2183 997.0171 999.7362 1025.4708 1048.3470 1068.9640 1070.1738 1072.9467 1084.4965 1104.7783 1118.7077 1149.0366 1159.2434 1163.6436 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