Gaussian 09 GINC-KIMIK2078 CBGUSER 000250921 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.61159999999984 0 1 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5439.inp" -scrdir="/scratch/" chk=000250921.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250921 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 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 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 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 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 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 15 12 32 6 7 8 17 18 9 19 20 10 21 22 11 23 24 12 13 17 25 26 18 27 28 14 15 29 16 30 16 31 1.7236 1.365 1.0169 1.5025 1.4985 1.497 1.1554 1.1552 1.5068 1.1177 1.114 1.5432 1.1109 1.1154 1.5433 1.1124 1.1141 1.412 1.4034 1.4514 1.1212 1.1149 1.4521 1.1169 1.1165 1.4114 1.3933 1.0913 1.3885 1.0899 1.4024 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 6 6 12 7 7 7 17 17 25 8 8 8 18 18 27 2 2 9 9 9 15 12 12 16 1 1 13 14 14 15 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 13 13 17 25 26 25 26 26 18 27 28 27 28 28 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 111.8915 112.1406 111.6767 112.0968 111.0588 108.1581 112.3664 108.4247 110.5509 106.0527 107.5668 113.1236 110.4065 110.5535 109.131 106.0268 108.3687 113.0847 109.7515 110.2157 109.1821 106.1778 122.9291 119.0467 117.9784 110.939 109.6568 110.8249 110.0561 110.0122 105.2007 110.7849 110.1461 110.7727 109.9683 109.8737 105.1521 124.0921 114.0946 121.8132 119.795 120.3218 119.8826 119.3718 118.9849 121.6433 119.0056 118.8571 122.1373 118.8996 120.726 120.3742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 4 5 4 5 17 18 17 18 10 11 10 11 1 23 1 23 -1 -1 -2 -2 180.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1323 180.1021 179.8983 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 32 32 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 13 13 6 6 12 12 2 2 9 9 9 9 29 29 12 12 30 30 1 1 13 13 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 14 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 12 13 12 13 12 13 17 25 26 17 25 26 17 25 26 18 27 28 18 27 28 18 27 28 2 14 2 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 31 5.1228 -174.7752 -66.937 174.2003 57.4794 166.2825 47.4198 -69.301 139.0166 -98.5979 20.0333 -94.4296 27.9559 146.5871 -83.9746 38.5272 156.8765 149.221 -88.2771 30.0721 -39.6746 142.8421 79.0277 -98.4556 -165.113 17.4037 176.9535 -61.2711 54.4349 52.9923 174.7677 -69.5262 -63.2494 58.526 174.2321 179.5467 -58.561 57.3473 55.3153 177.2076 -66.8841 -60.9462 60.9462 176.8544 3.398 -176.7116 -179.0933 0.7971 176.9664 -2.7522 -0.6418 179.6397 179.5229 -0.524 -0.3776 179.5754 -179.8854 0.0854 -0.1656 179.8052 -0.1987 179.9559 179.8495 0.0041 -179.682 0.1639 0.3471 -179.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8713 LenP2D= 28368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00230 0.00421 0.00438 0.00456 0.01021 0.01507 0.01930 0.02000 0.02044 0.02068 0.02082 0.02104 0.02124 0.02138 0.02174 0.02440 0.04252 0.04534 0.04967 0.05098 0.05249 0.05361 0.05483 0.05582 0.05846 0.06342 0.06690 0.07417 0.07914 0.08923 0.09043 0.09700 0.09837 0.12579 0.12634 0.14728 0.15345 0.15830 0.15987 0.15999 0.16057 0.16113 0.16566 0.17485 0.18743 0.19241 0.19723 0.21823 0.22457 0.22875 0.23008 0.23264 0.23726 0.24187 0.24931 0.26462 0.28254 0.28350 0.28557 0.30511 0.31433 0.31774 0.31889 0.31921 0.32040 0.32099 0.32150 0.32185 0.32303 0.32497 0.32583 0.33312 0.33778 0.34640 0.34678 0.34835 0.37642 0.38068 0.38212 0.41250 0.41786 0.44103 0.44749 0.46051 0.46972 0.62355 0.94473 1.18353 1.30928 RFO step: Lambda=-1.21643844D-07. 1 2 0.00082899 0.00000064 0.00000056 0.00000002 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 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 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 3.45142 2.63518 1.98480 2.85610 2.82814 2.81995 2.25426 2.25422 2.87767 2.09353 2.09913 2.93783 2.09726 2.08462 2.93937 2.09898 2.08530 2.70431 2.67045 2.78152 2.09062 2.09199 2.78197 2.08986 2.09002 2.67335 2.65859 2.07001 2.66533 2.06682 2.66348 2.06690 1.83248 1.95543 1.96139 1.97666 1.95015 1.86054 1.93527 1.90875 1.93688 1.86868 1.93486 1.93929 1.88379 1.92615 1.89833 1.87962 1.94012 1.93753 1.90020 1.91778 1.89790 1.86839 2.08845 2.11059 2.08227 1.94793 1.90824 1.93320 1.91033 1.89165 1.87077 1.94634 1.91642 1.93184 1.90755 1.89703 1.86257 2.10135 2.08497 2.09685 2.08678 2.10017 2.09618 2.09889 2.07390 2.11040 2.07694 2.08290 2.12335 2.07801 2.10277 2.10238 3.13325 3.12846 3.13100 3.15238 0.22254 -2.91395 -1.25299 2.94580 0.91769 2.78132 0.69693 -1.33118 2.61757 -1.51694 0.54022 -1.42478 0.72390 2.78105 -1.44684 0.69357 2.74605 2.59859 -1.54418 0.50830 -0.65450 2.55335 1.40120 -1.67414 -2.82428 0.38357 3.07921 -1.08797 0.96979 0.92297 3.03898 -1.18645 -1.13540 0.98061 3.03836 3.10417 -1.06199 0.98992 0.95240 3.06943 -1.16185 -1.08736 1.02967 3.08158 0.09098 -3.05576 -3.11579 0.02066 3.05500 -0.07471 -0.02057 3.13291 3.13107 -0.01046 -0.00544 3.13622 -3.13766 0.00550 -0.00794 3.13523 -0.00971 3.14024 3.13182 -0.00141 -3.13020 0.00303 0.00981 -3.14014 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00008 -0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00006 -0.00004 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00009 -0.00052 -0.00010 -0.00012 -0.00012 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00006 0.00001 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00008 0.00000 0.00002 -0.00001 0.00014 0.00013 0.00002 -0.00007 0.00006 0.00003 0.00009 -0.00005 -0.00008 -0.00004 -0.00001 -0.00017 0.00022 -0.00011 0.00007 0.00001 0.00008 0.00002 -0.00008 0.00002 -0.00004 -0.00002 -0.00002 0.00008 -0.00005 -0.00002 -0.00007 0.00011 -0.00001 0.00003 -0.00004 -0.00013 0.00003 0.00011 -0.00001 0.00001 -0.00001 -0.00002 -0.00011 0.00013 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00000 -0.00008 0.00000 0.00008 -0.00006 -0.00001 0.00007 0.00026 -0.00069 -0.00061 -0.00085 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0.00016 -0.00010 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00007 0.00006 -0.00010 -0.00010 -0.00002 0.00008 0.00010 -0.00003 -0.00003 -0.00009 0.00001 0.00004 0.00001 0.00013 -0.00013 0.00008 -0.00011 0.00003 0.00008 -0.00006 -0.00003 0.00015 -0.00004 -0.00011 0.00006 0.00009 -0.00014 0.00072 -0.00013 -0.00064 -0.00243 -0.00014 -0.00002 -0.00060 -0.00061 -0.00062 -0.00046 -0.00048 -0.00048 -0.00045 0.00008 -0.00001 -0.00067 -0.00014 -0.00023 0.00099 0.00084 0.00091 0.00130 0.00115 0.00122 0.00030 0.00027 0.00026 0.00024 0.00033 0.00031 0.00017 0.00014 0.00021 -0.00043 -0.00047 -0.00039 -0.00038 -0.00042 -0.00034 -0.00006 -0.00013 -0.00012 0.00002 -0.00004 -0.00003 0.00011 0.00005 0.00006 0.00002 -0.00010 0.00004 -0.00008 0.00008 -0.00006 0.00006 -0.00009 -0.00004 -0.00014 0.00008 -0.00002 -0.00012 -0.00005 0.00002 0.00010 -0.00007 -0.00007 0.00004 0.00004 0.00012 0.00012 0.00005 0.00005 -0.00009 0.00002 0.00005 -0.00004 0.00010 0.00004 -0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00010 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00007 -0.00002 -0.00013 -0.00011 -0.00004 0.00002 0.00004 -0.00001 0.00007 -0.00001 -0.00007 -0.00002 0.00010 0.00014 -0.00018 0.00008 -0.00014 -0.00001 0.00005 0.00003 0.00008 -0.00008 -0.00005 -0.00004 0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00010 0.00001 0.00004 -0.00003 0.00000 0.00008 -0.00010 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00002 0.00000 -0.00003 0.00007 -0.00004 -0.00002 0.00000 0.00007 -0.00007 0.00098 -0.00082 -0.00126 -0.00328 0.00012 0.00007 0.00025 0.00025 0.00023 0.00035 0.00035 0.00033 -0.00041 -0.00015 -0.00019 -0.00055 -0.00028 -0.00032 0.00084 0.00080 0.00082 0.00101 0.00097 0.00099 -0.00011 -0.00030 -0.00010 -0.00029 -0.00017 -0.00036 0.00011 0.00001 0.00006 -0.00019 -0.00029 -0.00024 -0.00014 -0.00024 -0.00019 0.00037 0.00023 0.00032 0.00036 0.00021 0.00030 0.00048 0.00033 0.00042 -0.00022 -0.00017 -0.00004 0.00002 0.00015 0.00010 -0.00004 -0.00008 0.00007 0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00006 -0.00004 -0.00005 0.00001 0.00001 0.00005 0.00006 0.00002 0.00003 3.45132 2.63520 1.98485 2.85606 2.82824 2.81999 2.25422 2.25419 2.87770 2.09352 2.09912 2.93792 2.09727 2.08463 2.93939 2.09897 2.08530 2.70428 2.67049 2.78154 2.09060 2.09199 2.78200 2.08987 2.09003 2.67333 2.65859 2.06997 2.66536 2.06679 2.66341 2.06688 1.83235 1.95532 1.96135 1.97668 1.95019 1.86053 1.93534 1.90874 1.93680 1.86866 1.93496 1.93943 1.88361 1.92623 1.89818 1.87961 1.94017 1.93756 1.90029 1.91770 1.89785 1.86835 2.08846 2.11063 2.08223 1.94798 1.90823 1.93320 1.91022 1.89167 1.87082 1.94631 1.91642 1.93192 1.90746 1.89705 1.86260 2.10133 2.08499 2.09685 2.08682 2.10010 2.09621 2.09891 2.07390 2.11037 2.07701 2.08286 2.12332 2.07801 2.10284 2.10230 3.13423 3.12764 3.12974 3.14910 0.22265 -2.91389 -1.25274 2.94605 0.91793 2.78168 0.69728 -1.33084 2.61716 -1.51709 0.54003 -1.42533 0.72361 2.78073 -1.44600 0.69437 2.74687 2.59960 -1.54321 0.50929 -0.65461 2.55305 1.40110 -1.67443 -2.82445 0.38321 3.07932 -1.08796 0.96984 0.92278 3.03869 -1.18670 -1.13554 0.98037 3.03817 3.10454 -1.06176 0.99023 0.95276 3.06964 -1.16155 -1.08688 1.03000 3.08200 0.09075 -3.05593 -3.11583 0.02068 3.05515 -0.07460 -0.02061 3.13283 3.13114 -0.01044 -0.00541 3.13619 -3.13768 0.00552 -0.00790 3.13529 -0.00975 3.14020 3.13183 -0.00141 -3.13015 0.00309 0.00983 -3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.004041 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.795859e-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 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 15 12 32 6 7 8 17 18 9 19 20 10 21 22 11 23 24 12 13 17 25 26 18 27 28 14 15 29 16 30 16 31 1.8264 1.3945 1.0503 1.5114 1.4966 1.4923 1.1929 1.1929 1.5228 1.1078 1.1108 1.5546 1.1098 1.1031 1.5554 1.1107 1.1035 1.4311 1.4131 1.4719 1.1063 1.107 1.4722 1.1059 1.106 1.4147 1.4069 1.0954 1.4104 1.0937 1.4095 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 6 6 12 7 7 7 17 17 25 8 8 8 18 18 27 2 2 9 9 9 15 12 12 16 1 1 13 14 14 15 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 13 13 17 25 26 25 26 26 18 27 28 27 28 28 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 104.9934 112.0378 112.3794 113.2541 111.7355 106.6012 110.8828 109.3634 110.9749 107.0673 110.8592 111.113 107.9334 110.3602 108.766 107.6943 111.1606 111.0124 108.8737 109.8808 108.7416 107.0511 119.6591 120.9281 119.3052 111.6081 109.3341 110.7639 109.4537 108.3837 107.1874 111.5172 109.8029 110.6865 109.2948 108.6918 106.7172 120.3984 119.4601 120.1409 119.5636 120.3307 120.1022 120.2573 118.8257 120.9171 118.9998 119.3414 121.6588 119.0613 120.4797 120.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 4 5 4 17 18 17 10 11 10 1 23 1 -1 -1 -2 179.5219 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.2478 179.393 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 32 32 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 13 13 6 6 12 12 2 2 9 9 9 9 29 29 12 12 30 30 1 1 13 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 14 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 12 13 12 13 12 13 17 25 26 17 25 26 17 25 26 18 27 28 18 27 28 18 27 28 2 14 2 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 12.7504 -166.9571 -71.791 168.7819 52.58 159.3582 39.931 -76.2709 149.9758 -86.9141 30.9523 -81.6339 41.4762 159.3426 -82.898 39.7388 157.3374 148.8883 -88.4749 29.1237 -37.4999 146.2961 80.2829 -95.921 -161.8193 21.9768 176.4257 -62.3359 55.5647 52.8822 174.1206 -67.9787 -65.0538 56.1847 174.0853 177.8559 -60.8473 56.7182 54.5685 175.8653 -66.5692 -62.3009 58.9959 176.5614 5.2125 -175.082 -178.5216 1.1839 175.0384 -4.2803 -1.1788 179.5025 179.3968 -0.5995 -0.3114 179.6922 -179.7749 0.3151 -0.4547 179.6353 -0.5562 179.9227 179.4401 -0.081 -179.3474 0.1738 0.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61159999999984 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.842517 0.000000 6.345140 2.784234 0.000000 8.293211 5.613371 4.846918 0.000000 10.634940 6.512613 4.851890 8.468282 0.000000 5.193013 3.000087 1.502533 5.880532 5.511249 0.000000 6.374661 3.421310 1.498530 3.473122 5.895025 2.490053 0.000000 7.629002 3.953908 1.497029 5.555141 3.470546 2.482009 2.484844 0.000000 3.998877 2.453144 2.480926 5.919561 6.834523 1.506776 3.029873 3.802273 0.000000 7.223339 3.324249 2.454209 2.606798 6.312366 3.687402 1.543241 3.285092 3.920446 0.000000 8.268502 3.944369 2.465554 6.675137 2.607331 3.179421 3.748996 1.543287 4.343267 4.210091 0.000000 4.482046 1.365040 2.955096 5.825943 7.189582 2.564625 3.450343 4.326819 1.412020 3.780213 4.590492 0.000000 2.690891 3.695412 3.695378 6.593942 7.981099 2.508649 3.973157 4.949345 1.403409 4.979757 5.598975 2.413023 0.000000 3.983303 2.329885 4.333044 6.438231 8.555125 3.862366 4.612396 5.732321 2.467166 4.763371 5.960384 1.411380 2.814758 0.000000 1.723605 4.119508 4.836080 7.117932 9.204456 3.790984 4.984873 6.186153 2.419491 5.733489 6.739504 2.758447 1.393266 2.403428 0.000000 2.696396 3.612894 5.115622 7.064632 9.477284 4.342252 5.273878 6.535463 2.836766 5.663256 6.913120 2.417057 2.446735 1.388470 1.402359 0.000000 7.727585 4.556609 3.750674 1.155403 7.477686 4.857195 2.467606 4.503908 4.963173 1.451398 5.566704 4.852472 5.788309 5.607925 6.409555 6.349092 0.000000 9.570854 5.370274 3.757920 7.614941 1.155199 4.440080 4.888249 2.465960 5.717816 5.325326 1.452134 6.037207 6.905391 7.404550 8.101230 8.337954 6.571245 0.000000 5.660962 3.261227 2.133925 6.856795 5.005363 1.117716 3.438470 2.615763 2.141085 4.504763 2.794080 2.992502 3.077535 4.261324 4.290036 4.787931 5.786552 3.966673 0.000000 5.117099 4.060774 2.184582 6.094175 5.834778 1.113978 2.767042 2.851465 2.165588 4.211439 3.814078 3.462152 2.608312 4.627421 3.996501 4.840709 5.181474 4.870564 1.782928 0.000000 7.018910 4.503754 2.187971 3.489950 5.823603 3.108250 1.110901 2.589200 3.899266 2.195331 4.064529 4.507286 4.680891 5.668713 5.779073 6.224416 2.689631 4.951567 4.001565 3.039397 0.000000 5.419356 3.514527 2.157597 3.579556 6.849830 2.513311 1.115373 3.382724 2.595935 2.180340 4.603882 3.140234 3.231092 4.100399 4.138827 4.527446 2.748576 5.816819 3.609449 2.634208 1.778298 0.000000 7.663793 4.796577 2.187359 6.162793 3.505227 2.636718 3.020630 1.112434 4.118062 4.118650 2.192201 4.931196 5.044818 6.322819 6.383292 6.946850 5.194371 2.699659 2.686541 2.586412 2.835821 3.747780 0.000000 8.401712 4.509007 2.146991 5.012338 3.550496 3.411692 2.539208 1.114098 4.616803 3.004843 2.180097 5.018591 5.762524 6.384557 6.955884 7.242674 4.038957 2.727969 3.700780 3.701176 2.371635 3.602997 1.780264 0.000000 6.812558 2.499475 2.708399 3.171186 6.741365 3.725225 2.191544 3.789217 3.589687 1.121231 4.426063 3.073966 4.689380 3.900600 5.240177 4.930461 2.116573 5.683956 4.472952 4.451036 3.118084 2.507793 4.704179 3.738944 0.000000 8.160109 3.654997 2.667643 3.165544 5.587196 4.110605 2.201831 3.023985 4.587330 1.114930 3.733838 4.398506 5.780576 5.475761 6.609462 6.500918 2.111207 4.677390 4.729627 4.697359 2.614733 3.113723 3.975280 2.501842 1.776451 0.000000 8.499353 3.482379 2.706051 6.407844 3.167361 3.638396 3.855009 2.194690 4.516914 3.904992 1.116939 4.418459 5.877643 5.706879 6.870853 6.820297 5.286535 2.112826 3.371065 4.462382 4.343594 4.737507 3.118191 2.529372 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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 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 0.74381 1.22406 0.97426 1.01001 1.08589 0.92514 1.79029 1.80248 1.79638 0.22780 0.22762 0.22741 0.77091 0.91712 0.84720 0.67378 0.96665 0.80563 1.13223 0.85949 0.94024 0.90321 1.01708 1.28379 1.17745 0.21023 0.51537 0.39276 1.15948 0.83082 0.82690 0.79700 0.90164 0.90247 1.18201 0.08478 0.07002 0.45052 1.16036 0.82966 0.94832 0.72475 0.83214 1.07894 0.83469 0.20696 0.15147 0.21036 1.16036 0.82965 0.94919 0.72661 1.05452 0.85463 0.83434 0.15567 0.19941 0.20711 1.17432 0.81409 0.72753 0.70012 0.84225 0.88070 0.91711 0.07629 0.16786 0.23034 1.17435 0.81420 0.73248 0.65084 0.96348 0.77125 0.88734 0.24447 0.01233 0.11633 1.17436 0.81419 0.73431 0.64527 0.80487 0.90537 0.90954 0.06459 0.14509 0.16607 1.17426 0.81398 0.74583 0.35755 0.90362 0.82927 0.90046 -0.12130 0.23942 -0.23551 1.17423 0.81418 0.72606 0.64920 0.95241 0.83427 0.91255 0.19073 0.06751 0.12013 1.17423 0.81420 0.72739 0.63700 0.85856 0.91759 0.92202 0.11019 0.12487 0.14288 1.17438 0.81384 0.77081 0.33696 0.85914 0.82103 0.87865 0.00494 0.19025 0.05190 1.17433 0.81399 0.74771 0.53726 0.91006 0.78934 0.93957 0.02570 0.22993 0.23541 1.17432 0.81406 0.75132 0.53471 0.90673 0.78872 0.94542 0.00403 0.24157 0.16817 1.17433 0.81400 0.74848 0.61360 0.85116 0.86165 0.89856 -0.02070 0.24665 -0.01536 1.17436 0.81406 0.75306 0.51760 0.95367 0.77453 0.89996 0.14136 0.21699 -0.04479 1.17459 0.81375 0.78255 0.30628 0.79456 0.95299 0.80200 0.21286 0.12471 0.20484 1.17458 0.81373 0.78147 0.30726 0.93463 0.81452 0.80248 0.13438 0.20169 0.20493 0.50968 0.25266 0.51264 0.24842 0.51227 0.24325 0.50743 0.22884 0.51126 0.25289 0.51071 0.24531 0.49512 0.21530 0.50220 0.24990 0.49925 0.24490 0.50166 0.24047 0.51453 0.22419 0.51173 0.22423 0.51295 0.22888 0.45374 0.15728 0.3441 -2.3818 0.3977 2.4392 -142.4871 -143.9453 -109.9587 -7.8073 -2.6644 -1.4504 -10.3567 -11.8149 22.1717 -7.8073 -2.6644 -1.4504 69.2925 -123.1780 -8.2878 19.1301 107.5666 -53.9372 -33.1325 9.2994 -11.0905 -4.9132 -7277.6217 -3109.8320 -812.7625 -528.3445 -271.1587 59.5708 73.9352 -195.0183 67.4026 -1658.5582 -1089.5531 -500.8057 63.6212 -37.0243 3.7680 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:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028628 0.000000 6.523621 2.597128 0.000000 8.805313 5.870050 4.938054 0.000000 10.807459 6.290827 4.935625 8.525322 0.000000 5.342284 2.895002 1.511383 5.983750 5.596848 0.000000 6.643530 3.322997 1.496588 3.539126 5.976118 2.494289 0.000000 7.812377 3.669326 1.492256 5.581376 3.536760 2.495700 2.496007 0.000000 4.114237 2.451950 2.511532 6.181124 6.891238 1.522795 3.106760 3.813914 0.000000 7.669179 3.481207 2.512680 2.664765 6.293567 3.800968 1.554631 3.221260 4.175789 0.000000 8.390541 3.660381 2.514361 6.775923 2.664959 3.235527 3.795268 1.555445 4.354295 4.230116 0.000000 4.634334 1.394477 2.921460 6.172740 7.127734 2.554124 3.500358 4.235037 1.431058 4.064051 4.474407 0.000000 2.794007 3.732049 3.763166 6.899316 8.074868 2.554975 4.101922 5.020155 1.413143 5.268080 5.643387 2.454500 0.000000 4.113086 2.426176 4.311933 6.903677 8.460719 3.854143 4.698375 5.646870 2.466241 5.104682 5.818130 1.414677 2.833215 0.000000 1.826410 4.202286 4.902671 7.545914 9.254870 3.839339 5.145552 6.239575 2.436813 6.087611 6.738899 2.807943 1.406865 2.430460 0.000000 2.800919 3.717465 5.143121 7.566284 9.442096 4.364135 5.413898 6.520053 2.844019 6.038898 6.830997 2.449784 2.459131 1.410433 1.409452 0.000000 8.214613 4.764686 3.816192 1.192902 7.491856 4.952996 2.503749 4.485317 5.214790 1.471916 5.623532 5.167500 6.084351 6.020886 6.807460 6.798967 0.000000 9.710116 5.108085 3.815747 7.684347 1.192883 4.500485 4.947300 2.503280 5.742310 5.309447 1.472157 5.938376 6.966547 7.274737 8.117205 8.268379 6.594518 0.000000 5.787277 3.178059 2.113851 6.941710 5.027495 1.107846 3.413261 2.554519 2.159843 4.596933 2.806722 2.991828 3.109481 4.254078 4.322623 4.799950 5.862097 3.966867 0.000000 5.309768 3.949150 2.171418 6.062823 5.971607 1.110809 2.710577 2.903355 2.182614 4.219865 3.914154 3.461572 2.686725 4.640144 4.085163 4.896042 5.155420 4.983788 1.784257 0.000000 7.171721 4.382113 2.160567 3.547629 5.963496 2.991155 1.109822 2.646200 3.862719 2.202081 4.153813 4.494873 4.681300 5.699626 5.834318 6.288158 2.720504 5.068181 3.850509 2.820036 0.000000 5.710286 3.335237 2.115031 3.653173 6.930247 2.513636 1.103133 3.399519 2.631359 2.176511 4.611041 3.109030 3.369644 4.112550 4.298035 4.628730 2.787129 5.860790 3.589138 2.636498 1.786846 0.000000 7.865170 4.523498 2.156202 6.125015 3.555029 2.623105 3.007855 1.110731 4.120358 4.019933 2.197312 4.845462 5.121015 6.249633 6.451201 6.946475 5.122384 2.724780 2.572255 2.636346 2.814056 3.799478 0.000000 8.602190 4.212892 2.123647 4.990127 3.617823 3.408164 2.535055 1.103492 4.625476 2.837159 2.177172 4.924481 5.836787 6.302720 7.020472 7.238036 3.951530 2.763960 3.629173 3.719761 2.504176 3.606579 1.780510 0.000000 7.370138 2.788414 2.776876 3.210266 6.678549 3.928334 2.186238 3.700929 3.960129 1.106310 4.406021 3.485616 5.092828 4.366219 5.710182 5.423736 2.115447 5.622442 4.675192 4.560362 3.107364 2.479176 4.622000 3.510097 0.000000 8.581627 3.867782 2.745986 3.194224 5.536648 4.219549 2.205145 2.928821 4.841793 1.107031 3.777728 4.702371 6.048877 5.835240 6.945960 6.875316 2.102343 4.649615 4.820738 4.678937 2.605833 3.100387 3.804790 2.255893 1.781361 0.000000 8.620322 3.232616 2.775514 6.566632 3.207260 3.714592 3.917779 2.192713 4.550685 3.972276 1.105908 4.322676 5.930178 5.574677 6.874279 6.743807 5.396102 2.113339 3.430503 4.556621 4.472052 4.721131 3.109314 2.504832 3.940102 3.450188 0.000000 7.805333 3.510354 2.757034 7.459972 3.200204 2.950405 4.218263 2.204094 3.948307 4.863556 1.105989 4.120636 5.150049 5.399161 6.201665 6.323417 6.292052 2.105719 2.204903 3.699449 4.660624 4.834691 2.588907 3.100693 4.906556 4.604561 1.774796 0.000000 2.915064 4.627994 4.107401 7.212507 8.202868 2.773789 4.383733 5.204088 2.181807 5.731444 5.962299 3.452890 1.095400 3.928528 2.173708 3.446694 6.462103 7.166076 3.286811 2.463261 4.718504 3.686713 5.072405 6.030916 5.746053 6.484253 6.420695 5.473257 0.000000 4.984904 2.640296 4.942905 7.194170 8.832833 4.717267 5.312576 6.208217 3.449641 5.430799 6.220263 2.165530 3.926763 1.093712 3.430723 2.184194 6.327281 7.657105 5.052801 5.589381 6.376909 4.819374 6.934415 6.778099 4.530756 6.092324 5.793327 5.854335 5.022126 0.000000 2.931642 4.602828 6.207851 8.304651 10.465966 5.457517 6.419958 7.590050 3.937725 6.940467 7.853100 3.443447 3.447222 2.179590 2.178466 1.093756 7.611514 9.291658 5.865761 5.970260 7.303708 5.597789 8.037499 8.286755 6.252307 7.799326 7.706094 7.328408 4.344395 2.527173 0.000000 6.386008 1.050312 1.615979 5.374123 5.475854 2.286933 2.509968 2.640953 2.413242 2.814677 2.832968 1.950781 3.813950 3.249663 4.592002 4.392368 4.212964 4.290041 2.631876 3.309305 3.502978 2.792944 3.531068 3.176041 2.413392 3.087746 2.540187 2.871727 4.526880 3.629936 5.369606 0.000000 0.4504139 0.1864875 0.1517398 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= 203 203 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8656 LenP2D= 28149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.88D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1201.92558886584 -1201.94644859897 -0.020859733133 -1202.08098975555 -0.134541156574 -1201.70384106555 0.377148689993 -1202.15597044167 -0.452129376115 -1202.18575532885 -0.029784887177 -1202.18631634001 -0.000561011160 -1202.18635956652 -0.000043226516 -1202.18636836613 -0.000008799607 -1202.18644985702 -0.000081490895 -1202.18644546599 0.000004391035 -1202.18645049210 -0.000005026111 -1202.18645048858 0.000000003520 -1202.18645058414 -0.000000095563 -1202.18645058806 -0.000000003914 -1202.18645058834 -0.000000000279 -1202.18645058833 0.000000000008 -1202.18645058836 -0.000000000027 -1202.18645059 18 1.197867215987e+03 -5.474459414471e+03 1.747003114314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35396379e-01 -9.37084823e-01 1.56449809e-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 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 0.039008909 -0.002961518 0.028683999 -0.032919067 -0.001472091 -0.017003080 -0.003900117 -0.001695824 0.013252790 0.008135338 0.083239932 0.018212838 -0.079127060 -0.027856334 0.017577390 -0.005470737 -0.007460411 -0.004553599 0.007295475 -0.001513168 -0.001743050 0.001534556 0.006155068 -0.005875905 0.001205390 -0.000153626 0.005715551 0.000977026 -0.007195222 -0.011801218 0.009013348 -0.001763389 -0.008408282 0.009669564 0.000562542 -0.002238032 -0.001078611 -0.000181444 0.002045232 -0.003255316 0.000447619 -0.000751487 -0.017833886 0.001263346 -0.015537928 0.008367201 0.000470655 -0.001485417 -0.008834868 -0.068892343 -0.019268317 0.067499528 0.020166716 -0.018028817 -0.001621879 0.005471300 0.000760719 -0.000579608 0.001548427 -0.001014376 -0.001383886 -0.002974842 -0.001092905 -0.005989994 -0.003168226 -0.003788533 0.002707703 -0.000118167 -0.000165381 0.004984618 -0.003800438 -0.001359088 -0.004004881 0.003114666 0.007966530 0.002978418 0.002103748 0.004029915 -0.001874483 -0.000417702 0.006616522 -0.005054915 0.003610530 0.001933618 -0.000368431 -0.000345839 0.002604181 -0.000913683 0.000389596 -0.001996310 0.001827751 0.000193317 -0.000076601 0.009006594 0.003233121 0.006789041 0.083239932 0.017960387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.20699464539 -1202.20702527303 -0.000030627645 -1202.20702561770 -0.000000344668 -1202.20702572070 -0.000000102998 -1202.20702585865 -0.000000137958 -1202.20702586797 -0.000000009317 -1202.20702586831 -0.000000000338 -1202.20702586831 -0.000000000003 -1202.20702586834 -0.000000000025 -1202.20702587 9 1.197123900826e+03 -5.437865569842e+03 1.729083420974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 0.74383 1.22402 0.97457 1.01037 1.08726 0.92884 1.78868 1.80256 1.79633 0.22841 0.22792 0.22783 0.74412 0.91455 0.84126 0.69778 0.98360 0.84359 1.13230 0.85941 0.94243 0.91816 1.01512 1.25916 1.17754 0.21986 0.51726 0.39134 1.15941 0.83088 0.81590 0.80692 0.91607 0.91166 1.17665 0.11973 0.09165 0.43775 1.16046 0.82960 0.95602 0.75155 0.82334 1.04957 0.82971 0.22069 0.15957 0.22098 1.16046 0.82960 0.95635 0.75194 1.02971 0.84781 0.82424 0.16506 0.21242 0.22092 1.17433 0.81408 0.72743 0.69795 0.84035 0.88532 0.90890 0.08023 0.17374 0.20852 1.17434 0.81420 0.73280 0.64388 0.96678 0.76226 0.89408 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0.24594 0.50054 0.21394 0.50558 0.24835 0.50242 0.22874 0.50468 0.23387 0.51188 0.22760 0.51019 0.23278 0.51111 0.23075 0.44335 0.15600 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 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 -0.065522 -0.432601 -0.266619 -0.001483 0.001473 -0.510848 -0.348000 -0.350682 0.346353 -0.425433 -0.423418 0.095125 -0.399643 -0.329001 -0.113531 -0.200009 -0.148173 -0.151761 0.246232 0.243743 0.245052 0.267975 0.243477 0.239076 0.285521 0.246072 0.268835 0.261448 0.260524 0.257025 0.258143 0.400650 0.00000 -6.34632476e-02 -6.87976589e-01 2.57808530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1613 -1.7487 0.6553 1.8744 -144.5470 -145.0791 -110.7728 -7.0010 -4.5818 -3.0412 -11.0807 -11.6128 22.6935 -7.0010 -4.5818 -3.0412 37.9405 -117.2119 -7.5873 25.4188 108.4844 -54.4346 -32.1749 11.6432 -16.3135 3.0776 -7529.5238 -3356.9337 -792.0473 -392.1662 -384.6798 231.2478 -0.6387 -252.1392 32.3021 -1757.9015 -1124.2313 -531.6847 45.1664 -55.0785 41.6644 0 -1202.2070259 6.015E-9 2.808E-5 -8.2382493,-8.6338204,16.8720696,-5.2050404,-3.4064604,-2.2610837 C01 [X(C13H14Cl1N3O1)] -0.0634632 -0.6879766 0.2578085 @ -0.000015544 -0.000001340 -0.000015993 -0.000027310 -0.000004305 -0.000015071 -0.000010482 -0.000017897 -0.000000196 -0.000034879 -0.000074503 -0.000005264 0.000091260 -0.000006892 0.000023285 -0.000040851 0.000029353 -0.000011297 -0.000010021 -0.000006515 0.000021892 0.000019653 0.000005226 0.000009664 -0.000017825 -0.000024337 -0.000009721 -0.000045623 0.000003060 0.000001651 0.000048538 -0.000035147 0.000039711 0.000036824 0.000016137 0.000028331 0.000026413 0.000004969 0.000011388 -0.000044881 0.000003631 -0.000014179 0.000020083 -0.000000939 -0.000000646 0.000030266 -0.000002884 0.000021818 0.000073830 0.000085621 -0.000000370 -0.000127501 0.000047234 -0.000070194 0.000006408 -0.000000095 0.000000647 0.000010384 -0.000013107 -0.000003425 -0.000000067 -0.000004917 -0.000007579 0.000022837 0.000002635 0.000000408 -0.000007079 0.000000233 0.000004634 -0.000005850 0.000001398 -0.000005296 0.000002854 0.000011040 0.000012045 0.000000426 -0.000003908 -0.000003527 -0.000014688 -0.000005353 -0.000005999 -0.000001171 -0.000001220 -0.000009601 -0.000007199 -0.000001517 -0.000011145 0.000004584 0.000001728 0.000006682 -0.000001527 -0.000002596 0.000011979 0.000018134 -0.000004794 -0.000004632 249.61159999999984 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000250921 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6253.inp" -scrdir="/scratch/" chk=000250921-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250921 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 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 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 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 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| 0.000158 0.000046 0.024420 0.006410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.4512304556 216 500 216 69 69 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 32 32 32 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 0 249.61159999999984 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028628 0.000000 6.523622 2.597127 0.000000 8.805313 5.870050 4.938054 0.000000 10.807459 6.290826 4.935624 8.525321 0.000000 5.342283 2.895001 1.511383 5.983750 5.596848 0.000000 6.643531 3.322997 1.496588 3.539126 5.976118 2.494289 0.000000 7.812377 3.669325 1.492255 5.581376 3.536760 2.495700 2.496006 0.000000 4.114237 2.451950 2.511533 6.181125 6.891238 1.522795 3.106761 3.813914 0.000000 7.669179 3.481207 2.512680 2.664765 6.293567 3.800968 1.554630 3.221259 4.175789 0.000000 8.390541 3.660381 2.514360 6.775923 2.664958 3.235527 3.795268 1.555445 4.354296 4.230116 0.000000 4.634334 1.394478 2.921460 6.172740 7.127734 2.554123 3.500358 4.235037 1.431058 4.064052 4.474407 0.000000 2.794008 3.732049 3.763166 6.899316 8.074867 2.554975 4.101923 5.020155 1.413143 5.268080 5.643387 2.454500 0.000000 4.113086 2.426176 4.311932 6.903676 8.460719 3.854142 4.698376 5.646869 2.466240 5.104682 5.818130 1.414677 2.833214 0.000000 1.826411 4.202287 4.902671 7.545914 9.254870 3.839338 5.145553 6.239575 2.436813 6.087611 6.738899 2.807942 1.406866 2.430460 0.000000 2.800919 3.717466 5.143121 7.566283 9.442096 4.364134 5.413899 6.520053 2.844019 6.038898 6.830997 2.449784 2.459130 1.410434 1.409452 0.000000 8.214613 4.764686 3.816192 1.192902 7.491857 4.952996 2.503749 4.485317 5.214790 1.471916 5.623532 5.167500 6.084351 6.020886 6.807460 6.798966 0.000000 9.710117 5.108085 3.815748 7.684348 1.192883 4.500486 4.947301 2.503280 5.742311 5.309447 1.472158 5.938377 6.966547 7.274737 8.117206 8.268380 6.594519 0.000000 5.787278 3.178058 2.113851 6.941709 5.027495 1.107846 3.413261 2.554519 2.159842 4.596932 2.806722 2.991828 3.109481 4.254077 4.322623 4.799949 5.862096 3.966868 0.000000 5.309769 3.949150 2.171418 6.062823 5.971606 1.110809 2.710577 2.903355 2.182614 4.219865 3.914153 3.461572 2.686725 4.640144 4.085163 4.896042 5.155420 4.983788 1.784256 0.000000 7.171721 4.382114 2.160568 3.547629 5.963496 2.991155 1.109822 2.646200 3.862719 2.202081 4.153813 4.494874 4.681300 5.699626 5.834318 6.288158 2.720504 5.068183 3.850509 2.820036 0.000000 5.710286 3.335237 2.115031 3.653173 6.930246 2.513635 1.103133 3.399518 2.631359 2.176511 4.611040 3.109030 3.369644 4.112550 4.298035 4.628730 2.787129 5.860790 3.589137 2.636498 1.786846 0.000000 7.865170 4.523498 2.156202 6.125015 3.555028 2.623105 3.007855 1.110732 4.120359 4.019933 2.197312 4.845463 5.121015 6.249633 6.451201 6.946475 5.122385 2.724780 2.572256 2.636346 2.814056 3.799478 0.000000 8.602191 4.212892 2.123647 4.990127 3.617822 3.408165 2.535055 1.103492 4.625477 2.837158 2.177172 4.924481 5.836787 6.302720 7.020472 7.238036 3.951530 2.763961 3.629173 3.719761 2.504177 3.606579 1.780511 0.000000 7.370138 2.788413 2.776876 3.210267 6.678549 3.928334 2.186238 3.700929 3.960129 1.106311 4.406021 3.485616 5.092827 4.366218 5.710182 5.423736 2.115447 5.622443 4.675191 4.560362 3.107365 2.479176 4.622000 3.510097 0.000000 8.581627 3.867781 2.745987 3.194223 5.536648 4.219550 2.205145 2.928821 4.841794 1.107031 3.777728 4.702371 6.048877 5.835240 6.945960 6.875316 2.102343 4.649616 4.820738 4.678937 2.605834 3.100387 3.804791 2.255893 1.781361 0.000000 8.620322 3.232615 2.775514 6.566632 3.207260 3.714592 3.917779 2.192712 4.550685 3.972276 1.105909 4.322676 5.930178 5.574677 6.874279 6.743807 5.396103 2.113340 3.430503 4.556620 4.472053 4.721130 3.109314 2.504832 3.940102 3.450189 0.000000 7.805333 3.510354 2.757034 7.459971 3.200203 2.950406 4.218263 2.204094 3.948308 4.863556 1.105988 4.120636 5.150049 5.399161 6.201666 6.323418 6.292052 2.105719 2.204904 3.699449 4.660624 4.834691 2.588907 3.100693 4.906555 4.604562 1.774795 0.000000 2.915064 4.627994 4.107402 7.212508 8.202868 2.773789 4.383734 5.204088 2.181807 5.731444 5.962299 3.452890 1.095400 3.928528 2.173708 3.446694 6.462104 7.166077 3.286811 2.463262 4.718504 3.686713 5.072405 6.030917 5.746054 6.484253 6.420695 5.473258 0.000000 4.984905 2.640296 4.942905 7.194169 8.832833 4.717266 5.312576 6.208217 3.449640 5.430799 6.220263 2.165529 3.926763 1.093712 3.430723 2.184194 6.327281 7.657106 5.052800 5.589381 6.376909 4.819373 6.934415 6.778099 4.530755 6.092324 5.793327 5.854335 5.022127 0.000000 2.931642 4.602829 6.207852 8.304651 10.465966 5.457517 6.419959 7.590051 3.937726 6.940468 7.853101 3.443448 3.447223 2.179591 2.178467 1.093757 7.611514 9.291659 5.865761 5.970261 7.303708 5.597789 8.037500 8.286755 6.252308 7.799327 7.706095 7.328408 4.344396 2.527173 0.000000 6.386008 1.050312 1.615978 5.374122 5.475853 2.286933 2.509968 2.640952 2.413243 2.814677 2.832968 1.950782 3.813950 3.249663 4.592002 4.392369 4.212965 4.290042 2.631875 3.309305 3.502978 2.792943 3.531068 3.176040 2.413392 3.087746 2.540187 2.871726 4.526880 3.629936 5.369607 0.000000 C13H14ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:10,11,16,14,17,18,7,8,13,6,9,15,12,1,4,5,3,2/E:(1,2)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.2,6.2,9.3,11.3,12.3,13.3,15.1,16.1/rA:32ClONN1N1CCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s7;s8;s2s9;s9;s12;s1s13;s14s15;s4s10;s5s11;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4504138 0.1864875 0.1517398 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= 9870 NPrTT= 49874 LenC2= 8656 LenP2D= 28149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.88D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 204 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1201.96026519596 -1201.94557978260 0.014685413360 -1202.08845542119 -0.142875638584 -1202.13867762207 -0.050222200885 -1202.20083317118 -0.062155549109 -1202.20640977582 -0.005576604638 -1202.20707989035 -0.000670114528 -1202.20709580605 -0.000015915698 -1202.20710976376 -0.000013957713 -1202.20700815505 0.000101608708 -1202.20700804167 0.000000113384 -1202.20700822542 -0.000000183757 -1202.20700850423 -0.000000278808 -1202.20700855067 -0.000000046442 -1202.20700855219 -0.000000001519 -1202.20700855242 -0.000000000227 -1202.20700855240 0.000000000020 -1202.20700855243 -0.000000000029 -1202.20700855 18 1.197123709859e+03 -5.437864895095e+03 1.729082946228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 3.48D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.52D+02 4.51D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.42D-01 1.50D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 8.99D-04 2.79D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.28D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 7.63D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.38D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.629 -8.851 137.245 1.717 4.185 141.441 374.657 -24.451 220.525 13.201 10.483 286.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2160.800S 2018-02-10T00:34:57.000+01:00 -100.70631 -18.77778 -14.06848 -14.03767 -14.03246 -9.98524 -9.98033 -9.97885 -9.97773 -9.97692 -9.97272 -9.97231 -9.97081 -9.96777 -9.94154 -9.93434 -9.93056 -9.92186 -9.18531 -7.01110 -6.99724 -6.99708 -0.96520 -0.90230 -0.85991 -0.85475 -0.81627 -0.77142 -0.76814 -0.74951 -0.71831 -0.67654 -0.65490 -0.64926 -0.58520 -0.57520 -0.55102 -0.51124 -0.50254 -0.49658 -0.48173 -0.47369 -0.46521 -0.44745 -0.43448 -0.42907 -0.41777 -0.41235 -0.39978 -0.39688 -0.39198 -0.37850 -0.36804 -0.36462 -0.35520 -0.34237 -0.32992 -0.32238 -0.31797 -0.31685 -0.31251 -0.31189 -0.30881 -0.30653 -0.27316 -0.27044 -0.24898 -0.23946 -0.20221 -0.06394 -0.04598 -0.04107 -0.03353 -0.03245 -0.02757 -0.02005 0.02489 0.03388 0.03839 0.06049 0.06895 0.07335 0.07988 0.08647 0.09237 0.10297 0.10407 0.11242 0.11638 0.13079 0.13648 0.13705 0.13912 0.15213 0.15822 0.16552 0.16969 0.18385 0.18863 0.19188 0.20503 0.21190 0.21679 0.23174 0.23880 0.24625 0.26042 0.26414 0.27144 0.27677 0.27895 0.29880 0.30669 0.31163 0.31358 0.31942 0.32520 0.32971 0.33394 0.34243 0.35090 0.35711 0.37174 0.37538 0.37819 0.38485 0.39153 0.39241 0.39822 0.40401 0.41314 0.42434 0.43077 0.44004 0.45657 0.46883 0.48204 0.48688 0.49255 0.51396 0.52609 0.53808 0.56252 0.58872 0.60021 0.60481 0.60751 0.61486 0.62381 0.63763 0.65565 0.67013 0.69049 0.70366 0.73068 0.75289 0.76714 0.76893 0.78153 0.81772 0.81957 0.84552 0.85710 0.86292 0.87743 0.88564 0.89652 0.92145 0.94239 0.95894 0.97955 0.99808 1.00565 1.02206 1.04083 1.06091 1.07005 1.08932 1.11585 1.12696 1.13626 1.16044 1.17681 1.20105 1.26909 1.28023 1.29037 1.30236 1.33717 1.38527 1.40352 1.42071 1.52960 1.78018 5.87278 5.90369 5.90674 8.80908 22.28168 22.40712 22.42863 22.49250 22.52055 22.55415 22.56168 22.59921 22.61307 22.62130 22.63711 22.67968 22.76054 31.45784 31.46443 31.50196 41.57266 217.71164 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 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 -0.065552 -0.432614 -0.266545 -0.001492 0.001460 -0.510815 -0.348249 -0.350650 0.346529 -0.425368 -0.423525 0.095050 -0.399600 -0.329169 -0.113540 -0.199949 -0.148162 -0.151731 0.246233 0.243720 0.245104 0.268034 0.243474 0.239089 0.285503 0.246081 0.268851 0.261477 0.260519 0.257047 0.258116 0.400673 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 -0.065552 -0.031941 -0.266545 -0.001492 0.001460 -0.020861 0.164889 0.131913 0.346529 0.106216 0.106803 0.095050 -0.139081 -0.072122 -0.113540 0.058167 -0.148162 -0.151731 0.00000 -8.06007036e-03 -6.99897105e-01 -2.31727672e-01 2.23628565e+02 -8.85147727e+00 1.37244724e+02 1.71683818e+00 4.18534431e+00 1.41440683e+02 -5.6563 -3.3315 -0.0012 0.0016 0.0017 5.2290 27.5048 36.4508 42.3544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4346 36.4407 42.2877 48.8328 66.5268 76.8347 128.3272 137.0030 143.9077 153.9887 171.8068 216.3315 259.7311 269.5340 315.4394 330.9289 357.3485 367.1338 372.0432 385.2774 410.3464 428.8617 459.6607 473.8274 526.0505 536.0626 547.2261 623.6672 654.2577 719.8582 748.8749 766.8191 777.6901 823.3184 838.5565 876.3941 878.4553 941.8951 944.2123 948.0769 968.8377 992.4392 1022.6305 1035.5259 1053.4782 1074.7605 1084.9823 1106.2349 1112.8686 1124.5375 1182.9166 1213.3394 1227.4019 1239.6679 1246.3604 1266.9512 1280.2158 1286.6024 1298.4257 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