Gaussian 09 GINC-KIMIK2028 CBGUSER 000034789 EM64L-G09RevD.01 8-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 221.5981999999999 0 1 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31064.inp" -scrdir="/scratch/" chk=000034789.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 000034789 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 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 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 15 16 16 16 10 11 16 4 12 13 5 7 17 6 18 19 8 20 21 9 10 9 22 23 11 14 15 24 25 26 27 28 29 15 30 31 32 33 34 1.7355 1.3649 1.4252 1.4496 1.4594 1.4596 1.5345 1.5173 1.0998 1.5217 1.0966 1.0938 1.5255 1.0976 1.0959 1.4095 1.4066 1.5083 1.0964 1.0966 1.4045 1.3952 1.3934 1.0941 1.0947 1.0981 1.0968 1.0955 1.0963 1.3904 1.0873 1.0866 1.0946 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 4 4 12 3 3 3 5 5 7 4 4 4 6 6 18 5 5 5 8 8 20 4 4 9 6 6 6 9 9 22 7 7 8 1 1 7 2 2 9 3 3 3 24 24 25 3 3 3 27 27 28 10 10 15 11 11 14 2 2 2 32 32 33 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 11 11 7 14 14 9 15 15 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 14 31 31 32 33 34 33 34 34 116.9501 110.144 110.138 110.7923 108.0834 111.1818 110.0255 113.4414 108.2224 105.8196 110.799 111.0261 114.5975 106.905 106.0498 107.0431 109.9703 109.7186 110.307 110.0884 109.6801 107.032 121.1695 120.0114 118.7129 112.9171 107.9923 109.0556 110.4801 108.4199 107.8494 121.7276 119.6719 118.5687 122.7906 116.2102 120.9961 120.8973 118.3776 120.7237 115.0341 114.894 107.8406 108.3474 104.5116 105.2442 108.9019 114.6192 111.5243 106.4124 105.871 109.0263 119.9853 121.0773 118.9372 119.8535 120.4788 119.6663 110.1719 108.2348 111.3581 108.5632 109.8501 108.5902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 16 16 11 11 11 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 7 7 7 17 17 17 3 3 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 10 10 4 4 9 9 6 6 22 22 23 23 7 7 8 8 1 1 7 7 2 2 9 9 10 10 30 30 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 9 15 32 33 34 5 7 17 5 7 17 24 25 26 24 25 26 27 28 29 27 28 29 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 8 11 8 11 1 14 1 14 7 11 7 11 7 11 2 15 2 15 15 30 15 30 14 31 14 31 11 31 11 31 -89.999 90.429 -67.1825 174.2548 54.9641 65.1212 -60.002 -176.9006 -57.3749 177.5018 60.6033 52.0678 -74.7828 168.2253 174.1777 47.3271 -69.6648 -167.5776 73.3821 -51.1045 70.3089 -48.7314 -173.218 -168.8045 72.5588 -48.8608 -45.0333 -163.6699 74.9105 72.0682 -46.5685 -167.9881 137.4765 -46.3185 15.4129 -168.3821 -103.0839 73.1211 62.8662 -58.3623 -176.034 -176.0306 62.7409 -54.9308 -62.0651 176.7064 59.0347 -49.5359 -171.9951 71.0596 71.4707 -50.9885 -167.9338 -171.0111 66.5297 -50.4156 -2.9435 179.1402 -179.1967 2.887 0.7324 -178.6012 177.0302 -2.3034 20.2424 -161.8191 141.299 -40.7625 -100.7152 77.2233 178.6472 -1.7908 0.6653 -179.7728 -178.8114 0.998 0.5642 -179.6264 179.5962 0.0415 0.0234 -179.5313 0.597 -179.8448 -179.2165 0.3418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 204 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= 9316 NPrTT= 46142 LenC2= 8672 LenP2D= 28606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00472 0.00726 0.00885 0.00938 0.01055 0.01158 0.01370 0.01557 0.01655 0.02010 0.02141 0.02177 0.02196 0.02207 0.02307 0.02673 0.02936 0.03066 0.04217 0.04659 0.04920 0.05285 0.05584 0.06163 0.06836 0.06958 0.07012 0.07562 0.07594 0.07770 0.07849 0.08667 0.09036 0.10095 0.10123 0.10658 0.11932 0.15449 0.15683 0.15904 0.15987 0.16002 0.16003 0.16010 0.16036 0.16052 0.16170 0.16219 0.16727 0.19138 0.19571 0.19752 0.21141 0.21878 0.22574 0.23651 0.24738 0.24895 0.25827 0.27224 0.28268 0.28502 0.29544 0.29866 0.31095 0.31790 0.33696 0.33907 0.33972 0.33992 0.34036 0.34078 0.34103 0.34137 0.34143 0.34239 0.34250 0.34328 0.34347 0.34371 0.34397 0.34463 0.35128 0.35224 0.36960 0.37107 0.39926 0.40777 0.42168 0.43839 0.44932 0.46142 0.46816 0.48544 0.50123 RFO step: Lambda=-6.37602937D-08. 1 2 0.00080750 0.00000057 0.00000182 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.46111 2.68784 2.78441 2.82259 2.77608 2.77709 2.96406 2.90016 2.09535 2.91252 2.08927 2.09463 2.91678 2.09321 2.09190 2.69551 2.67797 2.87553 2.08799 2.09968 2.68738 2.65810 2.66242 2.08671 2.11756 2.08949 2.08972 2.11551 2.08894 2.66563 2.06618 2.06775 2.09330 2.08042 2.09316 1.99986 2.03080 1.99158 1.98974 1.98049 1.90574 1.82745 1.99361 1.88830 1.85642 1.98452 1.90631 1.89753 1.92944 1.88182 1.85969 1.90689 1.93083 1.91992 1.90811 1.92577 1.87220 2.12788 2.10356 2.05174 1.92115 1.94661 1.89555 1.89611 1.93905 1.86504 2.09351 2.08481 2.10101 2.10283 2.03140 2.14837 2.10213 2.05765 2.12119 1.91698 2.00181 1.90280 1.88594 1.88031 1.87200 1.90813 1.99670 1.91097 1.87549 1.88176 1.88733 2.07389 2.09780 2.11147 2.08514 2.08293 2.11461 1.93233 1.84553 1.94722 1.91742 1.90603 1.91460 -1.40250 1.80950 -1.05588 -3.13183 1.07079 1.11325 -1.13245 -3.11453 -1.26004 2.77745 0.79537 0.86103 -1.26665 2.91759 -3.04807 1.10743 -0.99152 -2.95505 1.22422 -0.89712 0.93653 -1.16738 2.99446 -2.52585 1.59325 -0.42951 -0.32600 -2.49008 1.77034 1.73759 -0.42649 -2.44925 1.99045 -1.15030 -0.24794 2.89449 -2.32961 0.81282 0.97463 -1.12680 3.09108 3.12614 1.02470 -1.04060 -1.13056 3.05119 0.98588 -1.06033 3.11688 1.06605 1.05496 -1.05101 -3.10184 3.10996 1.00399 -1.04684 0.14830 -3.08723 -2.99411 0.05355 -0.07843 3.10111 3.06397 -0.03968 0.51546 -2.53132 2.65154 -0.39524 -1.58487 1.65154 -3.09950 -0.03092 -0.05225 3.01633 -3.10430 0.02933 0.00079 3.13442 3.06150 -0.04636 -0.00888 -3.11674 0.02388 3.13112 -3.10968 -0.00244 -0.00002 0.00001 0.00001 0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 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 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00023 0.00012 0.00016 -0.00001 -0.00007 -0.00006 -0.00006 -0.00003 -0.00005 0.00000 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-0.00007 -0.00009 -0.00005 -0.00007 -0.00025 -0.00027 0.00003 0.00007 0.00012 -0.00006 -0.00002 0.00003 -0.00007 -0.00004 0.00002 -0.00031 -0.00033 -0.00028 -0.00034 -0.00036 -0.00031 -0.00030 -0.00032 -0.00027 -0.00017 -0.00016 -0.00015 -0.00015 0.00010 0.00000 0.00008 -0.00002 0.00029 0.00029 0.00029 0.00029 0.00027 0.00027 0.00024 0.00020 0.00023 0.00019 0.00004 -0.00011 0.00014 -0.00001 -0.00012 -0.00010 -0.00008 -0.00006 -0.00008 -0.00011 0.00006 0.00004 -0.00005 0.00005 0.00005 0.00022 -0.00003 -0.00003 -0.00012 0.00003 0.00001 0.00017 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00006 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00006 -0.00014 -0.00016 0.00008 0.00005 -0.00002 0.00006 -0.00010 -0.00009 -0.00005 -0.00002 0.00007 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00008 0.00000 -0.00004 0.00000 0.00001 -0.00005 0.00005 -0.00003 -0.00001 -0.00004 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-0.00016 -0.00029 -0.00026 -0.00023 -0.00025 -0.00032 0.00082 0.00080 0.00073 0.00033 0.00055 0.00037 0.00027 0.00048 0.00030 0.00036 0.00057 0.00040 0.00008 0.00006 -0.00010 -0.00011 -0.00015 -0.00017 -0.00004 0.00002 0.00005 -0.00017 -0.00011 -0.00008 -0.00020 -0.00014 -0.00011 -0.00042 -0.00051 -0.00046 -0.00050 -0.00059 -0.00054 -0.00049 -0.00058 -0.00053 -0.00030 -0.00014 -0.00028 -0.00013 0.00018 0.00012 0.00017 0.00011 0.00049 0.00034 0.00050 0.00035 0.00056 0.00041 0.00012 0.00010 0.00025 0.00024 -0.00010 -0.00007 -0.00004 -0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 3.46107 2.68788 2.78449 2.82304 2.77617 2.77722 2.96393 2.90012 2.09530 2.91262 2.08925 2.09457 2.91678 2.09322 2.09191 2.69549 2.67802 2.87549 2.08800 2.09971 2.68734 2.65808 2.66241 2.08671 2.11754 2.08953 2.08975 2.11545 2.08893 2.66569 2.06618 2.06775 2.09329 2.08044 2.09315 1.99968 2.03052 1.99133 1.98944 1.98070 1.90547 1.82735 1.99375 1.88827 1.85645 1.98433 1.90638 1.89774 1.92934 1.88182 1.85971 1.90690 1.93077 1.91994 1.90808 1.92583 1.87220 2.12793 2.10350 2.05176 1.92107 1.94660 1.89552 1.89623 1.93907 1.86501 2.09334 2.08484 2.10115 2.10289 2.03140 2.14832 2.10210 2.05771 2.12115 1.91697 2.00188 1.90276 1.88601 1.88026 1.87197 1.90809 1.99658 1.91089 1.87558 1.88174 1.88749 2.07390 2.09788 2.11138 2.08516 2.08291 2.11460 1.93225 1.84556 1.94721 1.91742 1.90611 1.91458 -1.40100 1.81102 -1.05770 -3.13363 1.06900 1.11317 -1.13267 -3.11461 -1.25904 2.77831 0.79638 0.86193 -1.26588 2.91839 -3.04823 1.10714 -0.99178 -2.95528 1.22398 -0.89744 0.93735 -1.16658 2.99519 -2.52552 1.59380 -0.42914 -0.32574 -2.48960 1.77064 1.73794 -0.42592 -2.44886 1.99053 -1.15023 -0.24804 2.89438 -2.32976 0.81266 0.97459 -1.12678 3.09113 3.12597 1.02459 -1.04068 -1.13076 3.05105 0.98578 -1.06075 3.11637 1.06559 1.05446 -1.05161 -3.10238 3.10948 1.00341 -1.04737 0.14800 -3.08737 -2.99440 0.05342 -0.07825 3.10123 3.06414 -0.03957 0.51594 -2.53098 2.65204 -0.39488 -1.58431 1.65195 -3.09938 -0.03082 -0.05200 3.01657 -3.10440 0.02926 0.00075 3.13441 3.06144 -0.04640 -0.00891 -3.11676 0.02389 3.13110 -3.10971 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.004480 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 15 16 16 16 10 11 16 4 12 13 5 7 17 6 18 19 8 20 21 9 10 9 22 23 11 14 15 24 25 26 27 28 29 15 30 31 32 33 34 1.8315 1.4223 1.4734 1.4937 1.469 1.4696 1.5685 1.5347 1.1088 1.5412 1.1056 1.1084 1.5435 1.1077 1.107 1.4264 1.4171 1.5217 1.1049 1.1111 1.4221 1.4066 1.4089 1.1042 1.1206 1.1057 1.1058 1.1195 1.1054 1.4106 1.0934 1.0942 1.1077 1.1009 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 4 4 12 3 3 3 5 5 7 4 4 4 6 6 18 5 5 5 8 8 20 4 4 9 6 6 6 9 9 22 7 7 8 1 1 7 2 2 9 3 3 3 24 24 25 3 3 3 27 27 28 10 10 15 11 11 14 2 2 2 32 32 33 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 11 11 7 14 14 9 15 15 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 14 31 31 32 33 34 33 34 34 114.5836 116.3561 114.1091 114.0034 113.4738 109.1907 104.7051 114.2255 108.1919 106.3652 113.7047 109.2237 108.7202 110.5487 107.8201 106.5524 109.2565 110.6282 110.0035 109.3264 110.3384 107.2691 121.9186 120.5253 117.556 110.0739 111.5325 108.607 108.6392 111.0993 106.8587 119.9492 119.4507 120.379 120.4835 116.3907 123.0925 120.4433 117.8947 121.535 109.8351 114.6951 109.0225 108.0565 107.7341 107.258 109.3277 114.4023 109.4904 107.4577 107.8168 108.1358 118.8251 120.195 120.9784 119.4699 119.343 121.1582 110.7146 105.7412 111.5672 109.8599 109.2076 109.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 16 16 11 11 11 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 7 7 7 17 17 17 3 3 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 10 10 4 4 9 9 6 6 22 22 23 23 7 7 8 8 1 1 7 7 2 2 9 9 10 10 30 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 11 11 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 9 15 32 33 34 5 7 17 5 7 17 24 25 26 24 25 26 27 28 29 27 28 29 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 8 11 8 11 1 14 1 14 7 11 7 11 7 11 2 15 2 15 15 30 15 30 14 31 14 31 11 31 11 -80.3574 103.6765 -60.4973 -179.4405 61.3518 63.7845 -64.8847 -178.4493 -72.1947 159.1361 45.5714 49.3335 -72.5736 167.1653 -174.6417 63.4512 -56.8099 -169.3117 70.1427 -51.401 53.6595 -66.8861 171.5702 -144.7206 91.2868 -24.609 -18.6786 -142.6712 101.433 99.5565 -24.4362 -140.332 114.0446 -65.9072 -14.2061 165.8421 -133.4768 46.5714 55.8425 -64.5609 177.1058 179.1146 58.7112 -59.622 -64.7764 174.8202 56.487 -60.7523 178.584 61.0803 60.4449 -60.2187 -177.7225 178.1878 57.5242 -59.9796 8.4969 -176.885 -171.55 3.0681 -4.4936 177.6803 175.5526 -2.2735 29.5335 -145.034 151.9221 -22.6454 -90.8064 94.6261 -177.5883 -1.7715 -2.9938 172.823 -177.8632 1.6803 0.0454 179.5889 175.4109 -2.6565 -0.5087 -178.5761 1.3685 179.3998 -178.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877668 0.000000 2.840729 5.991241 0.000000 3.108884 4.959254 1.449584 0.000000 4.622612 5.098165 2.415935 1.534463 0.000000 5.414570 4.304348 3.760691 2.515648 1.521716 0.000000 2.763080 3.687469 2.448074 1.517331 2.551334 2.887308 0.000000 5.311257 2.830921 4.198262 2.988809 2.495659 1.525474 2.549080 0.000000 4.049862 2.409277 3.655218 2.550065 2.885632 2.528654 1.409503 1.508332 0.000000 1.735457 4.145929 2.927405 2.532991 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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 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 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 H 1S|2S|18 H 1S|2S|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 0.74382 1.22403 0.97465 1.00910 1.09229 0.91307 1.79141 1.79573 1.80160 0.22777 0.22761 0.22761 0.78438 0.83817 0.90649 0.69264 0.77392 0.95279 1.13214 0.85961 0.92919 0.88619 1.12845 1.28655 1.07766 0.28455 0.40434 0.28528 1.15937 0.83082 0.83674 0.72554 0.90308 1.21920 0.91229 0.02903 0.38940 0.00960 1.17428 0.81395 0.72997 0.58002 0.85122 0.87277 0.90558 0.04673 0.06275 0.14675 1.17419 0.81418 0.71973 0.61999 0.90248 0.87812 0.91564 0.15551 0.09613 0.19260 1.17423 0.81418 0.71927 0.63634 0.86226 0.91186 0.90806 0.05216 0.19563 0.18725 1.17431 0.81368 0.74824 0.39317 0.91671 0.90665 0.79013 -0.08776 -0.30418 0.23092 1.17419 0.81417 0.72274 0.62823 0.91648 0.86893 0.91966 0.15050 0.12415 0.20668 1.17432 0.81371 0.75043 0.43949 0.91941 0.91274 0.78118 -0.08371 0.00848 0.21294 1.17433 0.81377 0.73741 0.74497 0.84776 0.91190 0.84428 0.04460 0.04085 0.26003 1.17432 0.81383 0.76642 0.30070 0.82731 0.91513 0.84068 -0.02083 -0.02096 0.19657 1.17421 0.81428 0.73075 0.69739 0.95073 0.94387 0.81574 0.24326 0.21737 0.10756 1.17423 0.81429 0.73493 0.68811 0.83575 0.92261 0.94773 0.12388 0.20081 0.23594 1.17433 0.81402 0.75131 0.49708 0.90943 0.95029 0.77914 -0.06153 0.16988 0.22810 1.17432 0.81400 0.75087 0.54417 0.94215 0.92568 0.77847 0.15806 0.07282 0.25049 1.17431 0.81431 0.74851 0.66737 0.95197 0.95865 0.74943 0.19032 0.19025 0.08255 0.51979 0.21324 0.52113 0.24664 0.52051 0.25505 0.51851 0.26863 0.51966 0.26899 0.51446 0.22852 0.51851 0.26524 0.51543 0.22829 0.52004 0.28864 0.51668 0.24502 0.51751 0.24718 0.51988 0.27435 0.51701 0.25066 0.51632 0.22860 0.51640 0.23113 0.51897 0.26187 0.51739 0.24665 0.52010 0.26928 -0.4602 2.5236 1.9438 3.2184 -98.9824 -101.4728 -101.4799 5.6176 -6.5573 0.1358 1.6626 -0.8278 -0.8348 5.6176 -6.5573 0.1358 -48.7080 34.7104 -3.5321 -35.0967 18.6075 23.9869 -14.4456 16.3610 1.4791 -6.8649 -2927.2374 -1710.9226 -459.3049 68.2634 -79.8544 103.4941 -21.0336 14.9507 -27.7443 -774.8742 -562.3631 -375.3287 3.3312 5.1434 11.8263 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 0 221.5981999999999 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029544 0.000000 3.239825 5.904721 0.000000 3.138290 5.058096 1.493652 0.000000 4.670164 5.228044 2.560792 1.568514 0.000000 5.364253 4.299675 3.843274 2.603727 1.541237 0.000000 2.827745 3.765485 2.468466 1.534701 2.605961 2.854561 0.000000 5.370089 2.914354 4.029445 3.003808 2.515331 1.543494 2.552892 0.000000 4.136085 2.468845 3.546138 2.589352 2.958637 2.511997 1.426401 1.521666 0.000000 1.831541 4.202417 3.100285 2.563756 3.914231 4.201901 1.417122 3.829985 2.431687 0.000000 4.611443 1.422343 4.700994 3.883042 4.378133 3.768065 2.460021 2.554712 1.422102 2.782055 0.000000 4.282617 5.705178 1.469041 2.517405 3.131412 4.203180 3.039420 3.992775 3.660674 3.763647 4.686561 0.000000 3.925087 7.317310 1.469572 2.486739 3.174964 4.674455 3.779594 5.204312 4.905047 4.309619 6.119712 2.464576 0.000000 2.761035 3.718815 4.388690 3.877965 5.079782 5.061590 2.482631 4.362117 2.846710 1.406604 2.435197 4.786922 5.660605 0.000000 4.084844 2.425513 5.051138 4.394580 5.264838 4.884131 2.860852 3.856102 2.470464 2.425191 1.408894 5.172480 6.444411 1.410589 0.000000 6.851808 1.473447 6.237811 5.656637 5.721481 4.911996 4.508097 3.379187 3.216059 5.045197 2.436770 5.685102 7.661155 4.620327 3.375642 0.000000 2.760165 5.750677 2.073953 1.108812 2.185326 3.165024 2.131597 3.829753 3.337203 2.724958 4.518035 3.405471 2.564751 4.092614 4.828943 6.525159 0.000000 5.058456 6.213827 3.069095 2.196481 1.105593 2.189509 3.455050 3.486711 3.957711 4.623184 5.358477 3.869393 3.195294 5.868578 6.175623 6.780480 2.321556 0.000000 5.294796 5.512449 2.590432 2.191996 1.108431 2.156303 3.188443 2.763317 3.385631 4.512202 4.770955 2.673427 3.144713 5.635401 5.736579 5.722250 3.011480 1.774602 0.000000 5.208237 4.405192 4.335487 2.902127 2.192092 1.107680 2.982039 2.177378 2.752795 4.123959 3.836679 4.952478 5.116788 4.918560 4.801365 5.301741 3.119192 2.532181 3.085966 0.000000 6.437799 4.925476 4.657928 3.554385 2.183594 1.106985 3.941262 2.189863 3.477163 5.304285 4.640565 4.882368 5.324692 6.135130 5.854962 5.385991 4.089000 2.528116 2.467206 1.783362 0.000000 6.167700 2.467940 5.118655 4.034762 3.493122 2.203430 3.405751 1.104917 2.147331 4.523675 2.638026 5.050731 6.298023 4.792434 4.013255 3.007540 4.763147 4.356683 3.764530 2.538468 2.536658 0.000000 5.874260 3.353708 4.007530 3.339419 2.744887 2.170561 3.094317 1.111103 2.183413 4.385284 3.123914 3.593853 5.158952 4.939874 4.420150 3.330944 4.330633 3.761963 2.526809 3.086988 2.510695 1.779740 0.000000 4.226515 4.766360 2.116193 2.709713 3.389112 4.098153 2.635964 3.498244 2.977576 3.310692 3.796243 1.104238 3.408676 4.089813 4.285724 4.678562 3.697722 4.324385 3.044961 4.822889 4.851626 4.464386 3.099485 0.000000 5.268357 5.983920 2.188434 2.961965 2.991187 4.035022 3.670821 3.932648 4.028640 4.643020 5.153277 1.120566 2.836066 5.662475 5.871444 5.829917 3.904158 3.675662 2.178734 4.948139 4.479549 4.963446 3.318719 1.800574 0.000000 4.587957 6.542940 2.107025 3.438745 4.171163 5.304521 3.918991 5.063474 4.621649 4.363492 5.505730 1.105713 2.692597 5.310758 5.812050 6.424704 4.171067 4.802746 3.681331 6.030653 5.969486 6.100414 4.616985 1.784868 1.792608 0.000000 4.303615 7.980678 2.111452 3.424187 4.193179 5.673938 4.526835 6.049667 5.655629 4.866822 6.767578 2.674035 1.105834 6.132209 6.978957 8.207812 3.544154 4.272602 4.009591 6.165642 6.317758 7.152332 5.891439 3.665029 3.118960 2.425982 0.000000 4.925933 7.681650 2.184547 2.901136 3.005235 4.541947 4.348146 5.260756 5.283623 5.125197 6.604911 2.857511 1.119481 6.483257 7.123552 7.959340 3.059668 2.811766 2.776009 5.087397 4.976709 6.335795 5.118828 3.869090 2.779892 3.191241 1.794125 0.000000 3.553836 7.665738 2.113202 2.677166 3.494539 4.929271 3.951250 5.618597 5.216473 4.288707 6.399553 3.404063 1.105420 5.672089 6.599602 8.193331 2.271633 3.295608 3.771583 5.142172 5.632368 6.669179 5.771487 4.213146 3.864222 3.657527 1.786862 1.801550 0.000000 2.856841 4.605672 5.104995 4.736357 6.044164 6.101891 3.464218 5.453651 3.939693 2.172788 3.433950 5.558274 6.267046 1.093376 2.184703 5.483896 4.798991 6.764640 6.616609 5.892361 7.186213 5.859125 6.024050 4.910999 6.517253 5.931735 6.630121 7.183592 6.179049 0.000000 4.947826 2.628582 6.109298 5.488695 6.322387 5.834982 3.954807 4.717301 3.452614 3.428060 2.166374 6.149563 7.507311 2.187293 1.094208 3.487701 5.903593 7.239354 6.771142 5.714626 6.751486 4.687484 5.247099 5.204148 6.842647 6.725902 7.997025 8.202976 7.659719 2.539513 0.000000 6.778141 2.133715 6.347594 5.971067 6.268532 5.666980 4.747538 4.136185 3.658026 5.044910 2.731905 5.698730 7.798898 4.457832 3.267467 1.107724 6.841497 7.357397 6.226231 6.071450 6.241871 3.961081 4.012705 4.619676 5.974762 6.280864 8.218335 8.207140 8.357283 5.187603 3.220141 0.000000 7.873546 2.064751 7.275149 6.623353 6.545480 5.570324 5.500291 4.091055 4.146290 6.051417 3.335325 6.714727 8.678359 5.555854 4.229758 1.100912 7.471400 7.567854 6.542259 5.911280 5.895879 3.469106 4.051514 5.731489 6.773668 7.467742 9.254266 8.917109 9.206005 6.375770 4.158838 1.807663 0.000000 6.831293 2.144252 5.696110 5.199517 5.081244 4.358399 4.292206 2.841426 3.024767 5.078907 2.751170 5.012670 7.059696 4.949719 3.896636 1.107653 6.165626 6.147018 4.917450 4.951512 4.728580 2.640233 2.484848 4.081345 4.991266 5.785272 7.603786 7.244115 7.688120 5.906151 4.256646 1.805901 1.805814 0.000000 0.6287169 0.3896134 0.2880141 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= 201 201 201 201 201 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 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= 9316 NPrTT= 46142 LenC2= 8655 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.91111568689 -1095.00279525409 -0.091679567202 -1095.20217768457 -0.199382430475 -1095.20055234156 0.001625343007 -1095.21021787488 -0.009665533322 -1095.21217169795 -0.001953823064 -1095.21220610197 -0.000034404019 -1095.21221005094 -0.000003948971 -1095.21203742189 0.000172629046 -1095.21203758838 -0.000000166486 -1095.21203768159 -0.000000093215 -1095.21203801749 -0.000000335905 -1095.21203802318 -0.000000005686 -1095.21203802354 -0.000000000357 -1095.21203802362 -0.000000000081 -1095.21203802361 0.000000000010 -1095.21203802 16 1.091903634415e+03 -5.158309536514e+03 1.678127947027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81041690e-01 9.92851639e-01 7.64734059e-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 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 1 1 0.028606484 -0.029089329 -0.007505707 -0.025888754 0.019086531 -0.024025887 0.006404617 0.001836951 0.008157364 -0.011370121 0.015109895 -0.000835092 -0.012886690 0.019651662 -0.020047738 -0.001461143 0.001410167 -0.000617750 0.004562016 0.000790978 -0.006135866 0.000899085 0.003319257 -0.007275296 0.000661058 0.006704889 0.002250542 -0.021672014 0.012131640 0.001883116 0.016238333 -0.015414118 0.001983650 0.014968837 -0.020163824 0.019430550 0.016370395 -0.017455553 0.002435086 -0.003259278 -0.009940988 0.000331021 -0.006787030 -0.006755938 0.000869141 -0.007060343 0.004038839 0.012220501 0.006506955 -0.001498205 -0.005705258 0.006671900 -0.001646352 -0.000472742 0.002028258 -0.005098504 0.008176979 -0.000904899 -0.001198702 -0.007185719 -0.000588475 0.007414829 0.000039345 -0.008573736 -0.001036636 0.001249614 -0.002366596 0.005372081 0.007003321 -0.006321246 -0.000902183 -0.006842548 -0.000679630 0.013515354 0.003741705 0.005064895 -0.003817273 0.004024182 0.004951973 -0.003896044 0.004087684 0.000559841 0.012035136 0.003255042 -0.002126835 0.000723084 -0.006043822 0.002967342 -0.004975851 -0.000409446 -0.006129982 -0.000556421 0.000043054 -0.001437536 -0.006580261 0.007830839 -0.004235640 0.002830471 -0.002827515 0.006287959 0.004054420 0.006917648 0.029089329 0.009633551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.24209128020 -1095.24211300830 -0.000021728097 -1095.24211277632 0.000000231983 -1095.24211316099 -0.000000384676 -1095.24211316448 -0.000000003489 -1095.24211316646 -0.000000001974 -1095.24211316651 -0.000000000050 -1095.24211316652 -0.000000000010 -1095.24211317 8 1.090680455143e+03 -5.103666146258e+03 1.651527446056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690163 -18.776841 -13.981570 -9.957312 -9.956632 -9.946083 -9.932514 -9.921484 -9.919892 -9.913593 -9.910187 -9.905430 -9.905401 -9.900896 -9.896679 -9.891645 -9.169166 -6.994874 -6.981452 -6.980684 -0.951436 -0.835419 -0.799686 -0.758181 -0.732537 -0.683022 -0.677566 -0.656071 -0.632727 -0.614133 -0.589900 -0.560565 -0.540543 -0.515081 -0.492903 -0.463912 -0.444569 -0.434496 -0.417756 -0.411965 -0.407400 -0.399392 -0.391073 -0.389715 -0.382866 -0.361242 -0.352399 -0.349198 -0.346014 -0.338088 -0.336094 -0.325397 -0.316902 -0.315677 -0.306082 -0.293225 -0.283194 -0.278394 -0.264913 -0.255084 -0.224183 -0.222162 -0.202693 -0.149027 -0.044050 -0.037906 -0.005139 0.043994 0.074265 0.082860 0.086803 0.092260 0.107148 0.113541 0.116436 0.120057 0.123057 0.138691 0.140445 0.147534 0.152506 0.156609 0.160504 0.164573 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22.611024 22.645289 22.674393 22.686616 22.709596 22.720669 22.812648 31.545250 41.559309 217.787507 137.016855 29.117566 22.049436 15.955021 15.955394 15.958671 15.958744 15.953541 15.953521 15.954395 15.954122 15.957531 15.958056 15.956603 15.957867 15.957117 21.398199 20.479200 20.497065 20.497860 2.504656 1.694436 1.834751 2.152732 1.637057 1.835014 1.577875 1.628581 1.427217 1.827892 1.467892 1.440032 1.531904 1.617941 1.382627 1.408287 1.272343 1.137043 1.622421 1.330498 1.201099 1.172685 1.158500 1.094795 1.199625 1.132208 1.242186 1.347443 1.307210 1.477497 1.241114 1.262675 1.253546 1.273976 1.523601 1.552420 1.269645 1.479133 1.992961 2.327423 1.896178 1.584904 1.785114 1.746325 1.509542 1.632145 2.666304 1.890238 1.264946 1.331158 1.237737 1.372920 1.242750 1.402435 1.234116 1.211755 1.198230 1.155317 1.150716 1.393505 1.030630 1.436729 1.425631 1.221382 1.018551 1.191057 1.452839 1.518823 1.343076 1.185493 1.395628 1.480932 1.465822 1.235769 1.374967 1.552976 1.587466 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1.090680455143D+03 PT3051.500S Mon May 8 17:14:26 2017 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 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 H H 0.022926 -0.273981 -0.015056 -0.184017 -0.468569 -0.461239 0.418134 -0.525723 0.071023 -0.419897 0.206837 -0.695164 -0.678278 -0.212051 -0.411022 -0.527654 0.266972 0.232234 0.224435 0.212860 0.211350 0.257024 0.216248 0.256284 0.191322 0.238302 0.235317 0.205770 0.232326 0.255086 0.252464 0.219169 0.235955 0.210615 0.00000 -9.94608 -9.93251 -9.92148 -9.91989 -9.91359 -9.91019 -9.90543 -9.90540 -9.90090 -9.89668 -9.89165 -9.16917 -6.99487 -6.98145 -6.98068 -0.95144 -0.83542 -0.79969 -0.75818 -0.73254 -0.68302 -0.67757 -0.65607 -0.63273 -0.61413 -0.58990 -0.56056 -0.54054 -0.51508 -0.49290 -0.46391 -0.44457 -0.43450 -0.41776 -0.41197 -0.40740 -0.39939 -0.39107 -0.38971 -0.38287 -0.36124 -0.35240 -0.34920 -0.34601 -0.33809 -0.33609 -0.32540 -0.31690 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69016 -18.77684 -13.98157 -9.95731 -9.95663 -9.94608 -9.93251 -9.92148 -9.91989 -9.91359 -9.91019 -9.90543 -9.90540 -9.90090 -9.89668 -9.89165 -9.16917 -6.99487 -6.98145 -6.98068 -0.95144 -0.83542 -0.79969 -0.75818 -0.73254 -0.68302 -0.67757 -0.65607 -0.63273 -0.61413 -0.58990 -0.56056 -0.54054 -0.51508 -0.49290 -0.46391 -0.44457 -0.43450 -0.41776 -0.41197 -0.40740 -0.39939 -0.39107 -0.38971 -0.38287 -0.36124 -0.35240 -0.34920 -0.34601 -0.33809 -0.33609 -0.32540 -0.31690 -0.31568 -0.30608 -0.29323 -0.28319 -0.27839 -0.26491 -0.25508 -0.22418 -0.22216 -0.20269 -0.14903 -0.04405 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0.06303 -0.09551 -0.14530 -0.05649 0.12747 -0.05048 0.05686 0.20058 0.03329 -0.96929 -0.07582 -1.18785 0.10428 -0.31879 0.07399 0.42215 -0.32481 -0.34728 -0.01427 0.20897 0.25566 -0.02626 -0.40867 -0.13452 -1.37121 -1.64748 -0.30122 0.31078 -0.08449 0.75853 0.25076 0.73895 0.00386 -0.77778 0.55008 0.50434 0.14090 -0.09552 -0.54538 0.20440 -0.08068 0.01152 0.03561 0.01398 -0.10555 0.12148 0.00024 0.00216 -0.00430 -0.02017 -0.00735 -0.19595 -0.00712 0.03504 0.05620 -0.03233 0.00470 -0.00088 -0.01615 -0.02448 0.00943 -0.00726 0.00738 -0.00275 0.01924 -0.00415 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 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 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|18 H 1S|2S|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 0.97473 1.00980 1.08958 0.92179 1.79004 1.79662 1.80088 0.22833 0.22784 0.22791 0.76080 0.84489 0.89450 0.72689 0.84269 0.94820 1.13233 0.85942 0.94063 0.91321 1.11451 1.27719 1.03549 0.32708 0.41872 0.27440 1.15932 0.83101 0.82541 0.71434 0.89604 1.24522 0.88722 0.04988 0.43735 0.03072 1.17437 0.81397 0.72535 0.64550 0.85688 0.87336 0.85741 0.03778 0.13286 0.07960 1.17428 0.81419 0.72105 0.63589 0.88372 0.86155 0.91619 0.13988 0.10673 0.21127 1.17429 0.81421 0.72227 0.64062 0.85053 0.91023 0.89550 0.04793 0.20067 0.16449 1.17436 0.81375 0.74860 0.42901 0.91015 0.89416 0.78533 -0.17518 -0.27892 0.21579 1.17423 0.81418 0.72003 0.66905 0.92482 0.85799 0.90035 0.19759 0.13050 0.16323 1.17437 0.81375 0.75010 0.45041 0.90727 0.90395 0.77644 -0.14327 -0.01414 0.22737 1.17448 0.81377 0.73938 0.77046 0.80792 0.89488 0.83049 0.05476 0.02815 0.23476 1.17442 0.81386 0.76375 0.36892 0.80459 0.90087 0.83228 0.00637 0.00073 0.19490 1.17428 0.81434 0.73153 0.69425 0.93765 0.92549 0.81626 0.22171 0.20886 0.11424 1.17428 0.81435 0.73401 0.68932 0.79833 0.93200 0.94775 0.09711 0.21476 0.23138 1.17436 0.81406 0.75176 0.51877 0.89496 0.94222 0.78437 -0.03263 0.15835 0.23070 1.17437 0.81403 0.75086 0.56239 0.93443 0.90841 0.77913 0.14279 0.07512 0.23538 1.17438 0.81431 0.74719 0.68657 0.95991 0.94711 0.71729 0.20329 0.19308 0.07584 0.51466 0.24397 0.51641 0.25836 0.51426 0.28115 0.51286 0.27179 0.51428 0.27923 0.51075 0.22912 0.51159 0.27865 0.51315 0.24443 0.51057 0.30987 0.51250 0.26270 0.51290 0.26718 0.51106 0.29598 0.51310 0.25810 0.51182 0.23363 0.51128 0.23493 0.51253 0.26724 0.51364 0.25165 0.51447 0.26494 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 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 H H -0.053341 -0.292989 -0.076512 -0.197081 -0.464758 -0.420751 0.482949 -0.551994 0.153747 -0.349043 0.139313 -0.638610 -0.633315 -0.236941 -0.376930 -0.518972 0.241367 0.225222 0.204583 0.215347 0.206490 0.260129 0.209754 0.242425 0.179563 0.224806 0.219916 0.192961 0.228803 0.254546 0.253792 0.220223 0.234710 0.220592 0.00000 -1.33468438e-01 8.85516777e-01 8.12277082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3392 2.2508 2.0646 3.0730 -100.2252 -101.4022 -101.3476 5.1505 -5.8166 0.5606 0.7664 -0.4105 -0.3559 5.1505 -5.8166 0.5606 -38.2287 28.0696 29.7432 -36.8669 10.6602 33.6763 -18.1718 14.9167 6.9259 -9.5542 -2920.3861 -1679.4380 -681.8360 56.7110 -39.6602 108.9356 -123.9372 47.3872 -145.7691 -766.3769 -572.9772 -408.0530 -27.1497 21.3687 11.6645 0 -1095.2421132 9.093E-9 2.225E-5 0.5698312,-0.3052125,-0.2646187,3.8293051,-4.324507,0.4168034 C01 [X(C13H18Cl1N1O1)] -0.1334684 0.8855168 0.8122771 @ -0.000019308 0.000001975 0.000015455 -0.000026896 0.000009864 -0.000027524 0.000030306 -0.000081790 0.000057076 -0.000051127 0.000082053 -0.000076472 0.000054602 -0.000035363 0.000022827 -0.000023692 0.000002659 -0.000010948 -0.000019442 0.000037200 0.000021964 -0.000002477 -0.000017765 0.000000027 -0.000029072 -0.000005995 -0.000006585 0.000028485 -0.000045227 -0.000005544 0.000018402 -0.000007948 0.000007527 0.000003559 0.000027914 -0.000029594 0.000027728 0.000032031 -0.000013353 0.000029285 -0.000004062 -0.000001685 -0.000010021 0.000013717 0.000019519 0.000021196 0.000013147 0.000018920 -0.000005428 -0.000000668 0.000004886 -0.000003670 -0.000003033 -0.000006309 -0.000003200 0.000003974 -0.000024525 0.000004083 -0.000009519 -0.000007798 0.000002984 -0.000000655 -0.000010426 0.000001466 0.000007975 0.000005383 0.000006815 0.000006134 0.000005512 -0.000005075 -0.000003453 0.000003548 0.000003493 -0.000001190 0.000005755 0.000002406 -0.000005331 0.000013010 0.000003383 -0.000013345 0.000003244 -0.000015674 -0.000015881 0.000001473 -0.000006003 -0.000020292 0.000002305 -0.000016806 -0.000002179 0.000009519 -0.000004599 0.000001239 0.000004572 -0.000007674 0.000004803 0.000000568 0.000000508 0.000019200 0.000000838 0.000011465 0.000009810 -0.000003165 221.5981999999999 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000034789 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31778.inp" -scrdir="/scratch/" chk=000034789-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 000034789 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 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 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 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 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| 0.000163 0.000055 0.082807 0.029534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.2161574176 204 468 204 64 64 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 0 221.5981999999999 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029543 0.000000 3.239824 5.904720 0.000000 3.138290 5.058096 1.493651 0.000000 4.670164 5.228044 2.560792 1.568514 0.000000 5.364253 4.299675 3.843275 2.603727 1.541238 0.000000 2.827745 3.765485 2.468466 1.534701 2.605961 2.854561 0.000000 5.370088 2.914354 4.029444 3.003807 2.515331 1.543494 2.552891 0.000000 4.136084 2.468844 3.546138 2.589352 2.958638 2.511997 1.426401 1.521666 0.000000 1.831542 4.202416 3.100285 2.563756 3.914231 4.201901 1.417121 3.829984 2.431687 0.000000 4.611442 1.422343 4.700994 3.883042 4.378133 3.768065 2.460021 2.554712 1.422102 2.782054 0.000000 4.282617 5.705178 1.469041 2.517405 3.131412 4.203180 3.039420 3.992775 3.660675 3.763647 4.686561 0.000000 3.925087 7.317310 1.469572 2.486739 3.174964 4.674456 3.779594 5.204311 4.905048 4.309619 6.119712 2.464576 0.000000 2.761035 3.718815 4.388689 3.877965 5.079782 5.061590 2.482631 4.362117 2.846710 1.406604 2.435197 4.786922 5.660605 0.000000 4.084844 2.425513 5.051138 4.394581 5.264838 4.884131 2.860851 3.856102 2.470463 2.425190 1.408893 5.172479 6.444411 1.410589 0.000000 6.851808 1.473447 6.237811 5.656638 5.721482 4.911997 4.508097 3.379188 3.216060 5.045197 2.436771 5.685102 7.661156 4.620328 3.375642 0.000000 2.760165 5.750676 2.073953 1.108812 2.185326 3.165025 2.131597 3.829753 3.337203 2.724958 4.518035 3.405472 2.564752 4.092614 4.828943 6.525159 0.000000 5.058455 6.213826 3.069095 2.196480 1.105592 2.189509 3.455050 3.486710 3.957710 4.623183 5.358477 3.869393 3.195294 5.868578 6.175623 6.780480 2.321556 0.000000 5.294796 5.512448 2.590433 2.191996 1.108431 2.156304 3.188443 2.763316 3.385631 4.512202 4.770955 2.673427 3.144713 5.635401 5.736579 5.722250 3.011481 1.774601 0.000000 5.208236 4.405191 4.335487 2.902127 2.192092 1.107679 2.982039 2.177378 2.752795 4.123959 3.836679 4.952478 5.116788 4.918561 4.801364 5.301741 3.119192 2.532181 3.085966 0.000000 6.437798 4.925476 4.657927 3.554384 2.183594 1.106985 3.941261 2.189863 3.477162 5.304285 4.640565 4.882367 5.324691 6.135130 5.854961 5.385991 4.089000 2.528116 2.467205 1.783362 0.000000 6.167700 2.467940 5.118655 4.034761 3.493122 2.203429 3.405751 1.104917 2.147331 4.523675 2.638027 5.050731 6.298023 4.792434 4.013255 3.007541 4.763147 4.356682 3.764530 2.538468 2.536657 0.000000 5.874260 3.353708 4.007530 3.339419 2.744888 2.170562 3.094317 1.111103 2.183414 4.385284 3.123915 3.593852 5.158952 4.939875 4.420150 3.330945 4.330634 3.761962 2.526808 3.086988 2.510694 1.779740 0.000000 4.226514 4.766359 2.116193 2.709712 3.389111 4.098153 2.635963 3.498243 2.977576 3.310691 3.796243 1.104238 3.408676 4.089813 4.285723 4.678563 3.697722 4.324384 3.044961 4.822888 4.851625 4.464386 3.099484 0.000000 5.268358 5.983921 2.188435 2.961965 2.991188 4.035023 3.670821 3.932648 4.028641 4.643021 5.153278 1.120566 2.836065 5.662475 5.871444 5.829918 3.904158 3.675662 2.178734 4.948140 4.479549 4.963446 3.318719 1.800574 0.000000 4.587956 6.542940 2.107025 3.438745 4.171163 5.304521 3.918990 5.063473 4.621649 4.363491 5.505729 1.105712 2.692596 5.310757 5.812049 6.424704 4.171067 4.802745 3.681331 6.030653 5.969485 6.100414 4.616984 1.784868 1.792608 0.000000 4.303615 7.980678 2.111452 3.424187 4.193178 5.673938 4.526835 6.049666 5.655629 4.866822 6.767578 2.674035 1.105833 6.132209 6.978957 8.207812 3.544154 4.272602 4.009591 6.165642 6.317758 7.152332 5.891439 3.665029 3.118960 2.425982 0.000000 4.925933 7.681650 2.184547 2.901136 3.005234 4.541947 4.348146 5.260756 5.283623 5.125197 6.604911 2.857511 1.119480 6.483257 7.123552 7.959340 3.059668 2.811766 2.776010 5.087396 4.976709 6.335794 5.118828 3.869090 2.779892 3.191241 1.794125 0.000000 3.553836 7.665737 2.113202 2.677166 3.494539 4.929272 3.951251 5.618596 5.216474 4.288708 6.399553 3.404063 1.105421 5.672090 6.599602 8.193332 2.271633 3.295608 3.771583 5.142172 5.632367 6.669179 5.771487 4.213146 3.864223 3.657527 1.786862 1.801550 0.000000 2.856841 4.605672 5.104995 4.736358 6.044164 6.101891 3.464218 5.453651 3.939694 2.172789 3.433950 5.558275 6.267047 1.093376 2.184703 5.483896 4.798991 6.764640 6.616609 5.892361 7.186213 5.859126 6.024051 4.910999 6.517254 5.931734 6.630121 7.183592 6.179050 0.000000 4.947826 2.628582 6.109297 5.488695 6.322388 5.834982 3.954806 4.717301 3.452614 3.428060 2.166374 6.149563 7.507311 2.187293 1.094208 3.487701 5.903593 7.239354 6.771142 5.714626 6.751485 4.687484 5.247099 5.204147 6.842648 6.725901 7.997024 8.202976 7.659719 2.539512 0.000000 6.778141 2.133715 6.347594 5.971067 6.268532 5.666981 4.747537 4.136186 3.658026 5.044910 2.731906 5.698730 7.798898 4.457833 3.267467 1.107723 6.841497 7.357397 6.226230 6.071450 6.241871 3.961081 4.012705 4.619676 5.974763 6.280864 8.218336 8.207140 8.357284 5.187603 3.220142 0.000000 7.873546 2.064752 7.275149 6.623353 6.545480 5.570324 5.500290 4.091055 4.146289 6.051417 3.335326 6.714727 8.678359 5.555855 4.229758 1.100911 7.471400 7.567853 6.542259 5.911279 5.895878 3.469106 4.051514 5.731489 6.773668 7.467742 9.254266 8.917109 9.206005 6.375770 4.158838 1.807662 0.000000 6.831293 2.144252 5.696110 5.199517 5.081245 4.358400 4.292206 2.841427 3.024768 5.078907 2.751171 5.012670 7.059697 4.949719 3.896636 1.107654 6.165627 6.147018 4.917450 4.951512 4.728580 2.640234 2.484849 4.081345 4.991266 5.785272 7.603786 7.244116 7.688121 5.906151 4.256646 1.805901 1.805813 0.000000 C13H18ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:12,13,16,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34ClONCCCC3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s2;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6287169 0.3896134 0.2880141 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= 9316 NPrTT= 46142 LenC2= 8655 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.96857779015 -1095.04710713342 -0.078529343271 -1095.23252492049 -0.185417787075 -1095.23252926270 -0.000004342212 -1095.24127571870 -0.008746455999 -1095.24182521715 -0.000549498444 -1095.24186052780 -0.000035310652 -1095.24186551820 -0.000004990403 -1095.24208212708 -0.000216608878 -1095.24208233683 -0.000000209749 -1095.24208242242 -0.000000085594 -1095.24208274303 -0.000000320602 -1095.24208275536 -0.000000012337 -1095.24208275654 -0.000000001179 -1095.24208275652 0.000000000017 -1095.24208275659 -0.000000000064 -1095.24208275657 0.000000000015 -1095.24208276 17 1.090680462908e+03 -5.103665476255e+03 1.651526773173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941961. 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= 20910 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= 8.96D-15 1.00D-09 XBig12= 3.01D+02 9.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 8.44D+01 1.96D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 3.84D-01 6.05D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.51D-04 9.11D-04. 58 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 1.24D-08 9.50D-06. 5 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 1.15D-12 7.80D-08. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 8.89D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.285 -4.532 165.538 6.299 3.406 109.539 336.873 -19.835 297.606 15.008 4.407 176.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.500S Mon May 8 17:25:03 2017 -100.69019 -18.77684 -13.98159 -9.95731 -9.95663 -9.94608 -9.93251 -9.92148 -9.91989 -9.91359 -9.91018 -9.90543 -9.90541 -9.90090 -9.89669 -9.89165 -9.16919 -6.99490 -6.98148 -6.98071 -0.95144 -0.83542 -0.79969 -0.75819 -0.73254 -0.68303 -0.67757 -0.65607 -0.63273 -0.61414 -0.58991 -0.56057 -0.54055 -0.51508 -0.49291 -0.46391 -0.44457 -0.43450 -0.41776 -0.41197 -0.40740 -0.39940 -0.39108 -0.38972 -0.38287 -0.36125 -0.35240 -0.34920 -0.34601 -0.33809 -0.33610 -0.32540 -0.31690 -0.31568 -0.30609 -0.29323 -0.28320 -0.27840 -0.26492 -0.25509 -0.22419 -0.22217 -0.20270 -0.14904 -0.04405 -0.03790 -0.00515 0.04400 0.07427 0.08285 0.08679 0.09226 0.10716 0.11354 0.11644 0.12006 0.12305 0.13869 0.14045 0.14753 0.15251 0.15661 0.16051 0.16456 0.17113 0.17702 0.18229 0.18320 0.18888 0.19750 0.20070 0.20323 0.20983 0.21588 0.22314 0.24359 0.24612 0.25154 0.25691 0.26030 0.27174 0.27930 0.29495 0.29869 0.30453 0.31871 0.32140 0.32820 0.34115 0.34488 0.35111 0.36277 0.37281 0.37747 0.38194 0.38713 0.39651 0.40686 0.40872 0.41834 0.42627 0.43008 0.43269 0.45695 0.46605 0.47809 0.48733 0.49442 0.51504 0.52208 0.53389 0.54091 0.56246 0.58056 0.58804 0.60678 0.61842 0.63344 0.64442 0.67174 0.70200 0.71423 0.74424 0.77319 0.79362 0.84079 0.84925 0.85739 0.87325 0.87788 0.89801 0.89920 0.92144 0.93590 0.95295 0.97043 0.97467 0.98697 0.99743 1.02440 1.03885 1.04769 1.06699 1.09502 1.09865 1.11234 1.12688 1.13079 1.14320 1.15269 1.17416 1.18900 1.20065 1.21331 1.22436 1.24468 1.24765 1.28694 1.36740 1.40017 1.41806 1.48405 1.55067 1.73413 5.90316 5.93133 5.95820 8.87839 22.31292 22.51882 22.53578 22.55833 22.57822 22.59995 22.61102 22.64528 22.67439 22.68661 22.70960 22.72067 22.81265 31.54523 41.55931 217.78748 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 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 H H -0.053439 -0.293014 -0.076457 -0.196896 -0.464764 -0.420767 0.482984 -0.551947 0.153749 -0.348904 0.139279 -0.638637 -0.633473 -0.237057 -0.376861 -0.518866 0.241370 0.225214 0.204574 0.215334 0.206497 0.260098 0.209742 0.242398 0.179557 0.224820 0.219935 0.192955 0.228829 0.254572 0.253742 0.220193 0.234677 0.220561 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 Cl O N C C C C C C C C C C C C C -0.053439 -0.293014 -0.076457 0.044474 -0.034976 0.001064 0.482984 -0.082107 0.153749 -0.348904 0.139279 0.008139 0.008246 0.017515 -0.123119 0.156565 0.00000 3.15222136e-01 -1.01445450e+00 5.78116965e-01 1.94285246e+02 -4.53224976e+00 1.65537563e+02 6.29863898e+00 3.40599913e+00 1.09538695e+02 -11.2833 -8.2001 -3.9458 0.0014 0.0025 0.0029 39.6043 55.5245 72.6401 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 39.4604 55.5016 72.6196 79.7764 89.9115 126.7151 141.9055 166.5792 202.5529 218.8187 225.5372 245.6536 266.6267 293.9296 304.6405 323.2239 348.8740 367.4870 404.4868 426.3225 452.2498 485.6577 514.6641 543.7097 564.0253 606.5479 638.7839 678.5732 763.2862 790.3895 815.9806 821.9478 860.2269 884.3423 897.8933 930.9415 943.3577 972.5617 1018.1127 1036.8119 1048.3936 1072.8584 1090.8499 1094.9715 1109.5408 1122.4956 1134.6677 1140.3906 1150.5773 1170.1600 1174.1130 1194.7155 1207.3952 1227.6237 1258.3235 1263.8442 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