Gaussian 09 GINC-KIMIK2156 CBGUSER 000005000 EM64L-G09RevD.01 14-Apr-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 225.59019999999987 0 1 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14491.inp" -scrdir="/scratch/" chk=000005000.chk nprocshared=12 mem=21GB #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 000005000 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 12 12 12 13 14 14 15 15 16 13 11 6 7 8 8 10 20 8 11 11 12 17 9 18 19 10 13 14 21 22 23 15 16 24 16 25 26 1.7303 1.2245 1.4484 1.4475 1.3737 1.3697 1.4059 1.0136 1.3108 1.3911 1.5355 1.5153 1.0944 1.5117 1.0961 1.0954 1.4095 1.4012 1.4005 1.0952 1.0947 1.0961 1.3943 1.3954 1.0874 1.3932 1.0873 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 10 8 3 3 3 11 11 12 3 3 3 9 9 18 3 3 4 7 7 10 4 4 9 2 2 5 6 6 6 21 21 22 1 1 9 10 10 16 13 13 16 14 14 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 20 20 11 11 12 17 12 17 17 9 18 19 18 19 19 4 5 5 10 13 13 9 14 14 5 6 6 21 22 23 22 23 23 9 15 15 16 24 24 16 25 25 15 26 26 123.1639 109.7578 126.4272 122.3243 120.286 117.3853 106.5544 99.0523 112.2991 111.3923 111.0623 109.3489 112.8494 111.7404 108.8953 108.6792 109.1724 109.2973 109.0144 118.2474 114.1456 127.6068 120.6219 119.6774 119.6933 120.0937 120.4905 119.4139 125.7473 123.7886 110.4637 110.7196 111.1183 111.584 108.0034 107.4865 107.7641 122.233 117.4467 120.3195 120.4136 120.4122 119.1741 120.0471 120.9889 118.9638 120.1115 119.9061 119.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 10 10 20 20 8 8 20 20 11 11 8 8 3 3 12 12 17 17 3 3 3 11 11 11 17 17 17 3 3 18 18 19 19 7 7 13 13 7 7 10 10 4 4 9 9 1 1 9 9 10 10 24 24 13 13 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 17 11 12 17 9 18 19 9 18 19 4 5 4 5 3 5 3 5 9 14 9 14 3 4 2 6 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 10 13 10 13 10 13 4 14 4 14 1 15 1 15 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -172.8556 69.8431 -57.8482 -1.575 -118.8763 113.4323 178.9377 58.2612 -60.3738 9.1512 -111.5253 129.8397 -178.309 1.5149 -7.3835 172.4405 1.4957 -178.3015 -179.2787 0.9241 1.3289 -178.1711 -177.9179 2.582 -0.5986 179.2056 179.3091 -0.4958 -178.5388 1.2707 -60.3037 119.5058 64.8837 -115.3068 173.4105 -66.5674 53.7325 63.5236 -176.4544 -56.1545 -59.6755 60.3466 -179.3535 -5.6955 175.3001 114.8193 -64.1851 -126.023 54.9725 1.1078 -179.3868 -179.888 -0.3825 -0.3084 179.3565 -179.3221 0.3428 179.7201 -0.2797 0.2166 -179.7831 179.5478 -0.3345 -0.1328 179.9849 -0.007 179.95 179.9928 -0.0503 -0.0365 -179.9934 179.8482 -0.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6603 LenP2D= 22242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.90D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00757 0.00915 0.01056 0.01426 0.01732 0.01819 0.01918 0.01969 0.02034 0.02111 0.02116 0.02119 0.02160 0.02163 0.02172 0.03466 0.04585 0.04662 0.05516 0.05802 0.05978 0.06894 0.07304 0.09919 0.10765 0.13605 0.13795 0.15936 0.15991 0.16000 0.16003 0.16015 0.16298 0.18712 0.21898 0.22319 0.23278 0.23834 0.24174 0.24862 0.24953 0.24976 0.26362 0.27735 0.29560 0.30655 0.30950 0.34063 0.34105 0.34177 0.34222 0.34310 0.34351 0.35123 0.35243 0.35296 0.36709 0.37372 0.40099 0.41877 0.43575 0.44087 0.44962 0.45453 0.46009 0.46399 0.46759 0.49710 0.50398 0.60324 0.91870 RFO step: Lambda=-1.05524158D-07. 1 2 0.00075865 0.00000079 0.00000056 0.00000031 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 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 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 3.45759 2.37059 2.79251 2.77236 2.60050 2.59747 2.66900 1.92785 2.54760 2.68405 2.98284 2.90746 2.09637 2.88239 2.10101 2.09361 2.69710 2.66184 2.67664 2.08574 2.08809 2.08598 2.65954 2.66173 2.07035 2.67044 2.06465 2.06809 2.19628 1.88003 2.19988 2.13420 2.03576 2.11286 1.83685 1.75577 2.00392 1.92179 1.95729 1.89439 1.92266 1.93507 1.92446 1.91718 1.91586 1.91448 1.85516 2.08454 2.04319 2.15541 2.12385 2.11886 2.04037 2.07977 2.09445 2.10897 2.21979 2.15482 1.90846 1.88868 1.95733 1.93328 1.89319 1.88798 1.90169 2.06447 2.06053 2.15817 2.09457 2.08946 2.09916 2.05954 2.10472 2.11892 2.10475 2.09171 2.08672 -3.04791 1.13043 -1.05136 -0.02725 -2.13210 1.96930 -3.13311 1.02461 -1.01428 0.15108 -1.97438 2.26991 -3.12294 0.02829 -0.10259 3.04863 -0.01036 3.12095 -3.12319 0.00812 0.05086 -3.09249 -3.12075 0.01909 -0.01367 3.13798 3.11985 -0.00593 -3.10587 0.02063 -0.96802 2.15848 1.16014 -1.99655 2.96523 -1.23042 0.89840 0.97532 3.06285 -1.09152 -1.13662 0.95091 3.07973 -0.10217 3.05499 2.02832 -1.09771 -2.22258 0.93458 0.01282 -3.12701 3.13951 -0.00031 -0.01065 3.12647 -3.13739 -0.00027 -3.13875 0.00300 0.00106 -3.14038 3.13723 -0.00364 0.00010 -3.14077 -0.00124 3.14110 3.14019 -0.00065 0.00067 3.14152 3.14153 -0.00080 -0.00006 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00008 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00008 0.00012 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00018 0.00002 0.00002 0.00008 -0.00001 0.00002 -0.00007 0.00002 -0.00003 0.00002 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00005 0.00003 0.00008 0.00002 0.00007 -0.00011 0.00011 -0.00003 0.00016 -0.00001 -0.00002 -0.00013 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00002 -0.00004 -0.00004 0.00008 -0.00002 -0.00007 0.00008 0.00005 -0.00005 0.00000 0.00009 -0.00003 -0.00006 -0.00007 0.00008 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00010 -0.00012 -0.00004 0.00004 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00115 -0.00119 -0.00132 0.00032 0.00028 0.00015 0.00077 0.00086 0.00084 -0.00096 -0.00088 -0.00089 -0.00033 -0.00044 0.00115 0.00104 -0.00063 -0.00050 0.00000 0.00013 0.00005 0.00005 -0.00061 -0.00061 0.00033 0.00021 0.00006 -0.00009 -0.00029 -0.00015 -0.00013 0.00001 -0.00021 -0.00007 -0.00108 -0.00113 -0.00104 -0.00114 -0.00118 -0.00109 -0.00097 -0.00101 -0.00092 0.00033 0.00039 0.00029 0.00035 0.00030 0.00036 0.00007 0.00008 0.00002 0.00002 -0.00002 -0.00006 0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00006 -0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00002 0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00011 -0.00002 -0.00016 -0.00006 -0.00007 -0.00003 0.00006 -0.00001 0.00000 -0.00007 0.00009 0.00002 -0.00006 -0.00005 -0.00004 0.00004 -0.00006 0.00007 0.00007 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00014 -0.00001 0.00011 0.00003 -0.00010 0.00006 -0.00018 -0.00005 0.00001 -0.00002 -0.00008 0.00011 0.00002 0.00008 0.00000 0.00015 -0.00012 -0.00005 -0.00008 0.00000 0.00015 -0.00015 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00005 -0.00005 0.00010 -0.00024 -0.00002 0.00007 0.00008 0.00002 0.00008 0.00000 0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00004 -0.00011 0.00007 0.00001 0.00002 -0.00003 -0.00166 -0.00154 -0.00156 0.00037 0.00049 0.00046 0.00045 0.00054 0.00055 -0.00193 -0.00184 -0.00184 -0.00042 -0.00037 0.00162 0.00166 -0.00033 -0.00038 -0.00008 -0.00012 -0.00035 -0.00033 -0.00061 -0.00060 0.00018 0.00022 0.00008 0.00009 -0.00028 -0.00028 -0.00034 -0.00034 -0.00028 -0.00028 0.00027 0.00020 0.00035 0.00038 0.00032 0.00046 0.00027 0.00021 0.00035 0.00116 0.00092 0.00113 0.00090 0.00094 0.00071 -0.00015 -0.00016 0.00007 0.00006 0.00005 0.00022 -0.00018 0.00000 -0.00006 -0.00002 -0.00005 -0.00001 0.00010 0.00011 -0.00007 -0.00007 -0.00003 0.00007 -0.00006 0.00003 0.00008 -0.00001 0.00008 -0.00002 -0.00029 0.00007 -0.00004 -0.00007 -0.00001 -0.00003 0.00007 -0.00001 -0.00002 -0.00005 0.00027 0.00004 -0.00005 0.00004 -0.00005 0.00006 -0.00013 0.00009 0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00001 0.00001 0.00019 0.00002 0.00019 0.00005 -0.00003 -0.00004 -0.00007 -0.00008 0.00016 -0.00003 -0.00009 -0.00002 0.00004 0.00009 0.00000 0.00014 -0.00019 0.00001 -0.00006 -0.00004 0.00011 -0.00007 0.00001 -0.00009 0.00009 0.00002 -0.00007 0.00004 0.00004 -0.00008 0.00004 -0.00030 0.00005 0.00010 0.00004 0.00001 0.00010 0.00003 0.00014 -0.00017 -0.00009 0.00005 0.00003 0.00009 -0.00015 0.00007 0.00004 0.00000 -0.00004 -0.00281 -0.00273 -0.00289 0.00069 0.00077 0.00062 0.00123 0.00140 0.00139 -0.00290 -0.00272 -0.00273 -0.00075 -0.00082 0.00277 0.00270 -0.00096 -0.00088 -0.00007 0.00001 -0.00030 -0.00029 -0.00122 -0.00121 0.00051 0.00043 0.00014 0.00000 -0.00056 -0.00043 -0.00046 -0.00033 -0.00049 -0.00035 -0.00081 -0.00092 -0.00069 -0.00075 -0.00087 -0.00064 -0.00069 -0.00080 -0.00057 0.00149 0.00131 0.00142 0.00125 0.00124 0.00107 -0.00008 -0.00009 0.00009 0.00008 0.00003 0.00016 -0.00014 -0.00001 -0.00010 -0.00008 -0.00008 -0.00007 0.00007 0.00007 -0.00006 -0.00006 0.00001 0.00005 0.00000 0.00003 0.00005 0.00002 0.00006 0.00002 3.45729 2.37066 2.79248 2.77229 2.60049 2.59744 2.66908 1.92784 2.54758 2.68400 2.98312 2.90750 2.09633 2.88243 2.10096 2.09367 2.69697 2.66193 2.67667 2.08575 2.08807 2.08597 2.65958 2.66173 2.07031 2.67037 2.06466 2.06810 2.19647 1.88005 2.20007 2.13424 2.03573 2.11282 1.83678 1.75569 2.00409 1.92176 1.95720 1.89437 1.92270 1.93516 1.92446 1.91732 1.91568 1.91448 1.85510 2.08450 2.04330 2.15534 2.12386 2.11877 2.04046 2.07979 2.09438 2.10902 2.21983 2.15474 1.90850 1.88838 1.95739 1.93337 1.89324 1.88799 1.90179 2.06450 2.06068 2.15800 2.09448 2.08951 2.09920 2.05962 2.10457 2.11899 2.10479 2.09172 2.08668 -3.05073 1.12769 -1.05425 -0.02656 -2.13132 1.96992 -3.13188 1.02601 -1.01289 0.14819 -1.97710 2.26718 -3.12368 0.02747 -0.09982 3.05133 -0.01132 3.12007 -3.12326 0.00813 0.05056 -3.09277 -3.12197 0.01788 -0.01316 3.13842 3.11999 -0.00593 -3.10643 0.02020 -0.96848 2.15815 1.15965 -1.99690 2.96442 -1.23134 0.89770 0.97456 3.06199 -1.09215 -1.13731 0.95011 3.07915 -0.10068 3.05630 2.02975 -1.09646 -2.22134 0.93564 0.01274 -3.12709 3.13960 -0.00023 -0.01062 3.12663 -3.13753 -0.00028 -3.13884 0.00292 0.00098 -3.14045 3.13730 -0.00357 0.00004 -3.14083 -0.00123 3.14114 3.14019 -0.00062 0.00072 3.14154 3.14159 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.003834 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.668596e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 12 12 12 13 14 14 15 15 16 13 11 6 7 8 8 10 20 8 11 11 12 17 9 18 19 10 13 14 21 22 23 15 16 24 16 25 26 1.8297 1.2545 1.4777 1.4671 1.3761 1.3745 1.4124 1.0202 1.3481 1.4203 1.5785 1.5386 1.1094 1.5253 1.1118 1.1079 1.4272 1.4086 1.4164 1.1037 1.105 1.1039 1.4074 1.4085 1.0956 1.4131 1.0926 1.0944 -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 = -0.0001|-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 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 6 6 7 8 8 10 8 3 3 3 11 11 12 3 3 3 9 9 18 3 3 4 7 7 10 4 4 9 2 2 5 6 6 6 21 21 22 1 1 9 10 10 16 13 13 16 14 14 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 20 20 11 11 12 17 12 17 17 9 18 19 18 19 19 4 5 5 10 13 13 9 14 14 5 6 6 21 22 23 22 23 23 9 15 15 16 24 24 16 25 25 15 26 26 125.8376 107.718 126.0438 122.2804 116.6405 121.0582 105.244 100.5983 114.8163 110.1104 112.1446 108.5405 110.1603 110.8713 110.2632 109.8461 109.771 109.6914 106.293 119.4356 117.0661 123.4958 121.6875 121.402 116.9049 119.1619 120.0029 120.8351 127.1846 123.462 109.347 108.2133 112.147 110.7687 108.4721 108.1733 108.9591 118.2855 118.0599 123.6541 120.0098 119.7172 120.273 118.0028 120.5918 121.4054 120.5932 119.8464 119.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 10 10 20 20 8 8 20 20 11 11 8 8 3 3 12 12 17 17 3 3 3 11 11 11 17 17 17 3 3 18 18 19 19 7 7 13 13 7 7 10 10 4 4 9 9 1 1 9 9 10 10 24 24 13 13 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 17 11 12 17 9 18 19 9 18 19 4 5 4 5 3 5 3 5 9 14 9 14 3 4 2 6 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 10 13 10 13 10 13 4 14 4 14 1 15 1 15 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -174.6324 64.7687 -60.2384 -1.5612 -122.1601 112.8328 -179.514 58.7058 -58.1142 8.6565 -113.1238 130.0562 -178.9311 1.6207 -5.878 174.6738 -0.5937 178.817 -178.9455 0.4652 2.9141 -177.1865 -178.8057 1.0937 -0.7832 179.7931 178.7545 -0.3398 -177.9533 1.1818 -55.4635 123.6716 66.4712 -114.3937 169.8953 -70.4977 51.4744 55.8816 175.4885 -62.5394 -65.1237 54.4833 176.4553 -5.8537 175.0379 116.2143 -62.894 -127.3444 53.5472 0.7343 -179.1643 179.8809 -0.0177 -0.6101 179.1335 -179.7593 -0.0156 -179.837 0.1719 0.0607 -179.9303 179.7498 -0.2088 0.0056 -179.953 -0.0711 179.9715 179.9198 -0.0375 0.0383 179.9957 179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.59019999999987 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.885009 0.000000 4.516754 3.459292 0.000000 5.185200 4.652328 2.354543 0.000000 6.631030 2.329131 2.253518 2.405313 0.000000 5.506371 2.438952 1.448365 3.592969 2.405516 0.000000 3.076173 4.835823 1.447478 2.885759 3.635743 2.546890 0.000000 5.394928 3.348708 1.373662 1.369674 1.310828 2.308643 2.518631 0.000000 2.746525 5.862961 2.449742 2.439334 4.150292 3.831999 1.511655 2.845805 0.000000 4.044673 5.765911 2.771796 1.405866 3.672902 4.207854 2.538191 2.431403 1.409505 0.000000 6.755933 1.224501 2.270541 3.509397 1.391098 1.535505 3.684168 2.166227 4.645011 4.558985 0.000000 5.770289 3.038561 2.461584 4.590671 3.478515 1.515295 3.191875 3.402352 4.521829 5.064695 2.515209 0.000000 1.730291 7.203342 3.750785 3.716163 5.551435 5.041988 2.519084 4.246526 1.401172 2.430350 5.996452 5.565613 0.000000 4.520569 7.047942 4.171323 2.436367 4.840588 5.604921 3.817821 3.701920 2.426320 1.400498 5.865414 6.424414 2.791404 0.000000 2.676182 8.256545 4.872344 4.209193 6.375731 6.249795 3.804898 5.074954 2.424835 2.803335 7.032991 6.821644 1.394295 2.416362 0.000000 3.983036 8.189238 5.039881 3.712824 6.079562 6.484555 4.310762 4.857215 2.799240 2.426343 6.977493 7.188280 2.414628 1.395392 1.393216 0.000000 5.594911 2.803851 2.109949 4.226186 3.098567 1.094426 2.856357 3.017028 4.221234 4.733139 2.160812 2.186736 5.321497 6.117297 6.577931 6.914579 0.000000 3.034160 5.113250 2.079474 3.578178 4.154522 2.820515 1.096096 3.161122 2.138885 3.209871 4.046534 3.619517 2.835013 4.403913 4.139220 4.774946 2.692607 0.000000 2.898250 5.195613 2.076211 3.683821 4.272816 2.830924 1.095381 3.255886 2.139946 3.275888 4.129673 2.917743 2.774446 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2.408762 8.037315 7.283220 6.777777 0.000000 2.817028 9.277619 5.856103 5.296293 7.447452 7.191227 4.682718 6.142290 3.416088 3.890446 8.057506 7.684254 2.165002 3.394363 1.087256 2.142490 7.466857 4.912575 4.855639 5.829529 8.757171 7.283163 7.659305 4.280649 0.000000 4.828565 9.163412 6.094940 4.587508 6.988508 7.542448 5.396998 5.815908 3.885487 3.408954 7.963968 8.246556 3.398828 2.153715 2.152569 1.086248 7.979468 5.839096 5.851981 4.689909 9.318873 8.162232 8.047540 2.467048 2.462584 0.000000 0.9682393 0.3077310 0.2389502 -10.02502 -9.98579 -9.98435 -9.98291 -9.96616 -9.95286 -9.95127 -9.93296 -9.93167 -9.92810 -9.89936 -9.21229 -7.03762 -7.02424 -7.02359 -0.98251 -0.94667 -0.89635 -0.85701 -0.83693 -0.79143 -0.74218 -0.71885 -0.69338 -0.66169 -0.63126 -0.59854 -0.58364 -0.54433 -0.52789 -0.50912 -0.49109 -0.47391 -0.46760 -0.44600 -0.44086 -0.42888 -0.41990 -0.40639 -0.39856 -0.38735 -0.36733 -0.35986 -0.35358 -0.35009 -0.34051 -0.33737 -0.33177 -0.31702 -0.29485 -0.28454 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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 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 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 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 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 0.74382 1.22404 0.97455 1.00947 1.09041 0.92217 1.80319 1.78350 1.80206 0.22669 0.22826 0.22748 0.93549 0.68529 0.91352 0.93062 0.53776 0.95104 1.13247 0.85921 0.97591 0.82897 1.07182 1.32737 0.99983 0.19460 0.42730 0.35499 1.15905 0.83119 0.81643 0.66100 0.96158 0.95351 1.21568 0.11366 0.08502 0.42856 1.15899 0.83126 0.81679 0.72737 0.96411 1.00150 1.20124 0.04596 0.18932 0.45871 1.15966 0.83037 0.87890 0.73253 0.91430 1.11055 0.94528 -0.09436 0.25220 0.31641 1.17427 0.81406 0.73819 0.55095 0.77547 0.92533 0.93902 -0.00033 0.07249 0.17020 1.17420 0.81417 0.73033 0.64477 0.80677 0.90353 0.97424 0.05432 0.12163 0.22286 1.17433 0.81430 0.78732 0.15588 0.91494 0.85404 0.80692 -0.00909 0.19314 0.16891 1.17423 0.81393 0.74657 0.35764 0.90506 0.89979 0.83187 -0.15699 -0.18238 0.20386 1.17430 0.81390 0.76081 0.32148 0.85780 0.92550 0.82128 -0.05577 -0.10618 0.19484 1.17449 0.81393 0.79186 0.30356 0.89213 0.87858 0.74514 0.06784 0.22438 0.16979 1.17419 0.81432 0.72785 0.68129 0.94292 0.90682 0.88570 0.23311 0.18459 0.15115 1.17432 0.81384 0.74231 0.69889 0.96806 0.79404 0.84583 0.07815 -0.03660 0.25826 1.17428 0.81409 0.74704 0.52827 0.91407 0.93697 0.80313 0.07582 0.18653 0.25264 1.17432 0.81406 0.75099 0.50597 0.93322 0.92026 0.78929 0.11362 0.02992 0.22629 1.17438 0.81412 0.75721 0.51319 0.93967 0.92630 0.75863 0.07599 0.01068 0.22909 0.51572 0.21108 0.51633 0.23003 0.51619 0.22800 0.48957 0.16662 0.50828 0.23000 0.51543 0.26737 0.51098 0.25380 0.51787 0.23882 0.51494 0.22447 0.51792 0.23841 -6.8466 -1.1142 -0.2641 6.9417 -123.2101 -92.3371 -99.9577 -17.6316 -0.6035 -1.2447 -18.0418 12.8312 5.2106 -17.6316 -0.6035 -1.2447 -146.6218 84.5073 1.2275 3.6352 -4.3038 -12.3864 31.0710 16.3588 -3.6343 1.2404 -4559.5076 -1305.0654 -176.4594 -308.5190 0.3402 -184.4870 -1.1156 23.9929 6.7583 -923.4268 -730.0745 -268.8494 -3.8425 13.1560 -34.9781 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 0 225.59019999999987 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.031918 0.000000 4.545929 3.564379 0.000000 5.235800 4.710466 2.375330 0.000000 6.715654 2.396826 2.323679 2.398345 0.000000 5.595596 2.499759 1.477734 3.611198 2.448330 0.000000 3.085922 4.971549 1.467071 2.917439 3.717857 2.621947 0.000000 5.422942 3.421391 1.376128 1.374522 1.348131 2.305466 2.534137 0.000000 2.788255 5.971099 2.464404 2.448742 4.190787 3.892367 1.525296 2.843828 0.000000 4.105126 5.855995 2.805141 1.412375 3.691499 4.262269 2.578877 2.440842 1.427242 0.000000 6.875866 1.254464 2.352279 3.533332 1.420337 1.578452 3.794365 2.200393 4.723910 4.618719 0.000000 5.868104 3.091617 2.541529 4.691689 3.585501 1.538563 3.292969 3.475705 4.632602 5.188490 2.586415 0.000000 1.829677 7.338113 3.787786 3.711562 5.597701 5.141219 2.559208 4.249965 1.408584 2.416727 6.099965 5.712792 0.000000 4.620554 7.132155 4.220205 2.449840 4.847463 5.671788 3.879344 3.721813 2.472981 1.416414 5.921915 6.566399 2.790937 0.000000 2.784056 8.409174 4.943707 4.248533 6.443301 6.370509 3.875187 5.118762 2.482337 2.836166 7.155751 6.995185 1.407369 2.450906 0.000000 4.097145 8.301217 5.099136 3.736315 6.109130 6.576661 4.377586 4.886610 2.852455 2.446596 7.061435 7.347962 2.417683 1.408528 1.413138 0.000000 5.716717 2.863946 2.131118 4.241155 3.136049 1.109354 2.942420 3.008722 4.299656 4.797901 2.199037 2.185027 5.453053 6.198228 6.726820 7.028622 0.000000 3.023824 5.302692 2.125608 3.637814 4.285103 2.934072 1.111805 3.212921 2.170232 3.274213 4.206295 3.715403 2.887674 4.486828 4.216404 4.856814 2.822431 0.000000 2.875901 5.343079 2.117385 3.741051 4.376441 2.921918 1.107891 3.294599 2.166279 3.333694 4.257173 3.038489 2.823735 4.535678 4.177555 4.865590 3.331681 1.776139 0.000000 6.161799 4.980956 3.277885 1.020175 2.584712 4.349773 3.936249 2.046357 3.381392 2.126564 3.931726 5.445615 4.538470 2.670428 4.852266 4.070842 4.989850 4.624097 4.744067 0.000000 6.903105 2.795787 3.454836 5.532348 4.022021 2.155673 4.323875 4.229325 5.685966 6.171219 2.767719 1.103727 6.792227 7.556697 8.078812 8.398838 2.529687 4.627533 4.113651 6.195637 0.000000 5.293336 4.113895 2.926139 5.207130 4.478405 2.206793 3.179553 4.115706 4.603188 5.434351 3.559680 1.104972 5.473204 6.790514 6.823245 7.382563 2.521368 3.443478 2.660612 6.070028 1.792208 0.000000 6.001077 3.403726 2.764653 4.543520 3.583202 2.188634 3.522923 3.463167 4.626596 5.046098 2.861218 1.103851 5.694937 6.340116 6.877126 7.140702 3.105182 4.213816 3.156179 5.228798 1.787928 1.797779 0.000000 5.716133 7.339928 4.835791 2.679568 4.962284 6.214531 4.755487 4.051563 3.461381 2.178310 6.198383 7.171068 3.886507 1.095581 3.443759 2.177182 6.784116 5.384308 5.453903 2.464710 8.098713 7.526607 6.887592 0.000000 2.903412 9.429578 5.918051 5.340979 7.516945 7.305942 4.736194 6.184361 3.463280 3.928607 8.179471 7.844455 2.177029 3.447784 1.092565 2.190827 7.612344 4.966485 4.905251 5.932723 8.935194 7.563896 7.736397 4.356121 0.000000 4.956675 9.272620 6.161473 4.618483 7.015338 7.638747 5.471955 5.852561 3.946838 3.437732 8.046534 8.413733 3.412924 2.171620 2.172682 1.094384 8.098099 5.928914 5.939431 4.780832 9.461327 8.461817 8.164354 2.505484 2.522440 0.000000 0.9324972 0.2994547 0.2313673 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6570 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1123.44405570915 -1122.59141674163 0.852638967528 -1123.31956191679 -0.728145175165 -1123.73249939197 -0.412937475178 -1123.75264457832 -0.020145186346 -1123.76640270768 -0.013758129363 -1123.76933363871 -0.002930931035 -1123.77009159202 -0.000757953306 -1123.77025222835 -0.000160636327 -1123.77026457518 -0.000012346833 -1123.77026747800 -0.000002902816 -1123.77042537621 -0.000157898211 -1123.77042556695 -0.000000190739 -1123.77042561724 -0.000000050296 -1123.77042591409 -0.000000296853 -1123.77042593640 -0.000000022307 -1123.77042593795 -0.000000001549 -1123.77042593803 -0.000000000080 -1123.77042593807 -0.000000000036 -1123.77042593806 0.000000000009 -1123.77042594 20 1.120371069508e+03 -4.977134086509e+03 1.563866689339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69364726e+00 -4.38369513e-01 -1.03909385e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000575217 -0.040602335 0.004170757 0.048801025 -0.000875656 0.001254068 -0.019854280 -0.004039387 0.002130085 -0.002827603 0.003656240 0.000418131 0.012056873 0.037329498 -0.003355058 -0.002469644 0.005679891 -0.005907089 -0.001616471 0.003370311 -0.002164401 -0.019926383 -0.014250376 0.001451482 0.009983467 -0.012470690 0.001634835 -0.001527066 -0.002847019 -0.001358049 -0.009308795 0.001408265 0.003811379 0.003514031 -0.010518422 -0.004951849 0.000749956 0.036530316 -0.003683512 -0.000736213 0.012739437 -0.001120282 -0.017036375 -0.003123123 -0.000408136 -0.001049276 0.006018169 -0.000496662 0.001149226 -0.005985788 0.006503389 -0.001522651 -0.008878687 0.007097597 -0.001718158 -0.009033936 -0.002289545 0.007255485 0.004955067 -0.000290474 0.005188112 -0.000666390 0.001979694 -0.003059713 -0.007072389 -0.000295274 -0.000996725 0.004299456 -0.003368103 0.001884568 0.006087273 -0.000566828 -0.003070957 -0.004482154 0.000299127 -0.004437647 0.002772431 -0.000495281 0.048801025 0.011151645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1123.78515447447 -1123.78520709360 -0.000052619132 -1123.78520564550 0.000001448101 -1123.78536766614 -0.000162020640 -1123.78536800427 -0.000000338132 -1123.78536779431 0.000000209956 -1123.78536811933 -0.000000325012 -1123.78536813653 -0.000000017199 -1123.78536813782 -0.000000001296 -1123.78536813802 -0.000000000201 -1123.78536813802 0.000000000003 -1123.78536813801 0.000000000007 -1123.78536814 12 1.119372705836e+03 -4.939857218580e+03 1.545865155197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725948 -18.734735 -14.070212 -14.056050 -13.987980 -10.028754 -9.993162 -9.992054 -9.991357 -9.976826 -9.960942 -9.959958 -9.941604 -9.939179 -9.937637 -9.903801 -9.204943 -7.030591 -7.017046 -7.016674 -0.971110 -0.934581 -0.889479 -0.843586 -0.821907 -0.781387 -0.736851 -0.716371 -0.692940 -0.663200 -0.626970 -0.598205 -0.580224 -0.538355 -0.526371 -0.505069 -0.488482 -0.470596 -0.465096 -0.442322 -0.437292 -0.423453 -0.414278 -0.403906 -0.397081 -0.383486 -0.363751 -0.361045 -0.354140 -0.349064 -0.340977 -0.337583 -0.324133 -0.310706 -0.291804 -0.284402 -0.246568 -0.236766 -0.215706 -0.206676 -0.194730 -0.078291 -0.070747 -0.039783 -0.037700 0.022608 0.040569 0.058798 0.066500 0.083346 0.090195 0.096219 0.098861 0.116014 0.117532 0.125734 0.136994 0.145418 0.148245 0.157646 0.169800 0.172964 0.188110 0.193407 0.195767 0.217090 0.218496 0.221887 0.234255 0.246020 0.253250 0.259446 0.275225 0.281396 0.296288 0.302036 0.305512 0.311131 0.318694 0.322432 0.335501 0.343705 0.354066 0.361056 0.364561 0.367814 0.375842 0.378874 0.392021 0.394418 0.403076 0.407792 0.425784 0.435286 0.441172 0.453785 0.470176 0.492220 0.504511 0.510753 0.515941 0.528681 0.549357 0.561273 0.591083 0.609404 0.619027 0.625840 0.651278 0.654650 0.674758 0.694832 0.705197 0.713390 0.732504 0.753578 0.777676 0.799416 0.811600 0.820003 0.828803 0.876754 0.893367 0.904666 0.913358 0.945145 0.953423 0.970466 0.982340 0.994334 1.025207 1.031260 1.043006 1.098034 1.111921 1.125007 1.130539 1.142658 1.157368 1.193388 1.229564 1.260444 1.327279 1.389622 1.415310 1.485722 1.531207 1.705392 5.858378 5.892572 5.917079 8.821772 22.261699 22.408699 22.465959 22.511917 22.551706 22.562201 22.586027 22.619370 22.630286 22.660290 22.754635 31.456640 31.489788 31.555918 41.565325 217.727423 137.016851 29.117195 22.044136 22.045474 22.046035 15.955967 15.955351 15.955333 15.956347 15.957766 15.957968 15.953847 15.955860 15.954610 15.954728 15.956665 21.398168 20.479308 20.497491 20.497432 1.861739 2.506414 1.986441 1.859961 2.108262 2.204172 1.722250 1.726389 1.903200 1.621130 1.657301 1.570405 1.611859 1.569330 1.636303 1.721495 1.696464 1.226643 1.123298 1.498077 1.333156 1.491698 1.598869 1.367786 1.262961 1.271977 1.416931 1.393095 1.656934 1.611412 1.628471 1.580089 1.493278 1.800147 2.390427 1.456129 1.610089 2.037603 1.603130 1.949542 2.264962 1.709978 1.529736 2.659740 1.977063 2.097354 1.428078 1.229670 1.707056 2.105078 1.477569 1.321179 1.313522 1.260010 1.440033 1.333077 1.795174 1.784311 1.644312 1.481980 1.209081 1.260320 1.417353 1.382190 1.543482 1.535991 1.297635 1.704131 1.418184 1.526432 1.451849 1.435497 1.568327 1.814773 1.749732 1.945962 1.426281 1.839806 1.528914 2.047702 1.830725 2.173966 1.928699 2.197534 1.586925 2.242057 1.613861 2.089866 1.939965 1.769276 1.617465 1.813903 2.193982 2.007490 2.250482 2.212939 2.877313 2.639001 2.543025 2.628209 2.212367 2.485473 2.038874 1.926390 3.273226 2.121660 2.190572 2.342287 2.194842 2.869669 3.042970 2.338707 2.600787 2.375867 2.374138 2.461025 2.696666 2.598870 2.763207 2.858516 2.676354 2.886073 2.975033 3.007404 2.695209 2.875174 3.021883 2.839151 2.880369 2.970144 2.776465 2.916138 2.682562 2.691288 2.987884 2.606226 2.657878 2.985192 2.920256 3.129838 2.908395 3.140087 3.081661 3.703495 2.963076 4.027183 3.859422 5.153229 16.517829 16.579706 16.511532 34.877969 57.408046 57.399826 57.408700 57.405542 57.402604 57.406748 57.398559 57.387946 57.393466 57.394058 57.384595 80.072827 80.072818 80.070076 105.844146 561.965160 1.119372705836D+03 PT1783.600S 2017-04-14T08:21:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N N C C C C C C C C C C C H H H H H H H H H H 0.010645 -0.172488 -0.225672 -0.395255 -0.045860 -0.159657 -0.446835 0.139304 0.406414 0.292034 -0.061692 -0.701938 -0.337109 -0.432843 -0.257937 -0.199256 0.273201 0.253642 0.255804 0.343805 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0.44117 0.45378 0.47018 0.49222 0.50451 0.51075 0.51594 0.52868 0.54936 0.56127 0.59108 0.60940 0.61903 0.62584 0.65128 0.65465 0.67476 0.69483 0.70520 0.71339 0.73250 0.75358 0.77768 0.79942 0.81160 0.82000 0.82880 0.87675 0.89337 0.90467 0.91336 0.94514 0.95342 0.97047 0.98234 0.99433 1.02521 1.03126 1.04301 1.09803 1.11192 1.12501 1.13054 1.14266 1.15737 1.19339 1.22956 1.26044 1.32728 1.38962 1.41531 1.48572 1.53121 1.70539 5.85838 5.89257 5.91708 8.82177 22.26170 22.40870 22.46596 22.51192 22.55171 22.56220 22.58603 22.61937 22.63029 22.66029 22.75464 31.45664 31.48979 31.55592 41.56533 217.72742 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72595 -18.73473 -14.07021 -14.05605 -13.98798 -10.02875 -9.99316 -9.99205 -9.99136 -9.97683 -9.96094 -9.95996 -9.94160 -9.93918 -9.93764 -9.90380 -9.20494 -7.03059 -7.01705 -7.01667 -0.97111 -0.93458 -0.88948 -0.84359 -0.82191 -0.78139 -0.73685 -0.71637 -0.69294 -0.66320 -0.62697 -0.59820 -0.58022 -0.53836 -0.52637 -0.50507 -0.48848 -0.47060 -0.46510 -0.44232 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-0.01583 -0.03455 -0.02997 0.00949 -0.00698 0.08383 -0.02762 -0.04370 -0.02841 -0.00704 -0.00682 -0.03222 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 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 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 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 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 0.74384 1.22401 0.97478 1.00992 1.08975 0.92930 1.80303 1.78220 1.80221 0.22704 0.22892 0.22781 0.92932 0.66149 0.91136 0.95170 0.57649 0.97308 1.13253 0.85915 0.97873 0.84560 1.04896 1.31881 1.00452 0.20687 0.43593 0.36732 1.15910 0.83118 0.81603 0.67882 0.95250 0.94812 1.20613 0.12685 0.07823 0.42664 1.15901 0.83124 0.81706 0.73522 0.96228 0.99821 1.19572 0.05205 0.19728 0.45849 1.15981 0.83026 0.88553 0.77271 0.88513 1.09022 0.94152 -0.07059 0.26982 0.33239 1.17437 0.81406 0.73502 0.57921 0.74962 0.91326 0.93155 0.00525 0.07345 0.16703 1.17426 0.81420 0.72855 0.66694 0.78827 0.89586 0.97181 0.06077 0.11999 0.22024 1.17439 0.81429 0.78930 0.16872 0.90292 0.85011 0.79822 -0.01998 0.18207 0.17748 1.17427 0.81396 0.74677 0.38013 0.90051 0.89052 0.82916 -0.17128 -0.16992 0.21154 1.17435 0.81393 0.76050 0.34837 0.84990 0.91654 0.81505 -0.05382 -0.12509 0.19860 1.17460 0.81398 0.78963 0.33861 0.87620 0.85999 0.72970 0.05744 0.21040 0.17718 1.17423 0.81435 0.72644 0.69306 0.93747 0.89420 0.88333 0.23076 0.17504 0.15850 1.17448 0.81382 0.74199 0.73652 0.95604 0.74555 0.83563 0.02691 -0.01727 0.25533 1.17431 0.81412 0.74665 0.54104 0.90431 0.93121 0.80007 0.08207 0.17452 0.25351 1.17435 0.81411 0.75120 0.52562 0.92875 0.90879 0.78780 0.11962 0.03786 0.23135 1.17441 0.81415 0.75726 0.52906 0.93448 0.91664 0.75289 0.06957 0.01254 0.23379 0.50985 0.23036 0.50882 0.23634 0.50954 0.23016 0.48523 0.16639 0.50426 0.23289 0.51066 0.27452 0.50787 0.26241 0.51333 0.24424 0.51053 0.22631 0.51392 0.24536 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 Cl O N N N C C C C C C C C C C C H H H H H H H H H H -0.046254 -0.198426 -0.223610 -0.406570 -0.096789 -0.142811 -0.440879 0.162492 0.394341 0.301664 -0.027726 -0.687382 -0.269009 -0.421814 -0.279449 -0.194793 0.259790 0.254842 0.260299 0.348380 0.262857 0.214820 0.229719 0.242428 0.263162 0.240718 0.00000 -2.67721718e+00 -3.90380791e-01 -5.34563914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8048 -0.9922 -0.1359 6.8781 -123.2161 -93.0804 -100.7654 -19.3404 0.1876 -1.0637 -17.5288 12.6069 4.9219 -19.3404 0.1876 -1.0637 -148.8754 85.1789 3.7929 6.5829 -3.2861 -8.5473 32.4622 16.2434 -1.9848 1.3843 -4683.5753 -1362.4196 -173.0424 -338.6070 25.1608 -201.2643 -6.7771 29.5569 0.0319 -962.3577 -755.5096 -279.7297 -4.2621 15.9002 -36.0509 0 -1123.7853681 4.265E-9 4.088E-5 -13.0322609,9.372943,3.659318,-14.3791183,0.1394865,-0.7908221 C01 [X(C11H10Cl1N3O1)] -2.6772172 -0.3903808 -0.0534564 @ 0.000016536 0.000055694 0.000009065 0.000044514 -0.000003085 0.000002807 -0.000004267 -0.000013169 0.000165260 0.000016532 0.000019192 0.000011328 -0.000020946 0.000056078 -0.000013622 -0.000041378 -0.000045242 0.000046022 0.000048289 0.000058565 -0.000059036 0.000004103 -0.000042974 -0.000053178 0.000045174 0.000090087 0.000012063 -0.000041279 -0.000114738 -0.000011430 -0.000027797 0.000027866 -0.000063613 0.000008245 -0.000035358 -0.000074572 -0.000075935 -0.000096882 0.000023081 -0.000027264 0.000050822 -0.000003766 0.000009274 0.000083870 -0.000002021 0.000043692 -0.000048307 0.000008232 0.000004773 0.000007275 -0.000019726 -0.000009591 -0.000001338 -0.000014737 -0.000012307 -0.000011300 -0.000003361 0.000012441 -0.000007560 -0.000017255 -0.000007433 0.000013097 0.000022468 -0.000006153 0.000017985 0.000016320 0.000009738 -0.000008461 0.000011610 0.000001598 -0.000024049 -0.000004563 0.000015959 -0.000021128 0.000012030 -0.000006517 -0.000006938 0.000000593 225.59019999999987 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005000 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.59019999999987 0 1 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15782.inp" -scrdir="/scratch/" chk=000005000-Freq.chk nprocshared=12 mem=21GB #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 000005000 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000169 0.000056 0.074640 0.018415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.355186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.8340090095 188 436 188 61 61 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 26 26 26 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 0 225.59019999999987 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.031918 0.000000 4.545929 3.564379 0.000000 5.235800 4.710465 2.375330 0.000000 6.715654 2.396826 2.323679 2.398344 0.000000 5.595596 2.499759 1.477734 3.611198 2.448330 0.000000 3.085922 4.971548 1.467070 2.917440 3.717856 2.621947 0.000000 5.422942 3.421391 1.376127 1.374522 1.348131 2.305466 2.534137 0.000000 2.788255 5.971099 2.464404 2.448742 4.190787 3.892367 1.525296 2.843828 0.000000 4.105126 5.855995 2.805141 1.412375 3.691498 4.262269 2.578878 2.440842 1.427242 0.000000 6.875866 1.254464 2.352280 3.533332 1.420337 1.578452 3.794365 2.200393 4.723910 4.618719 0.000000 5.868104 3.091617 2.541529 4.691689 3.585502 1.538563 3.292968 3.475705 4.632602 5.188490 2.586416 0.000000 1.829677 7.338113 3.787786 3.711562 5.597700 5.141219 2.559208 4.249965 1.408583 2.416727 6.099965 5.712791 0.000000 4.620554 7.132154 4.220204 2.449840 4.847462 5.671788 3.879344 3.721813 2.472981 1.416414 5.921915 6.566399 2.790937 0.000000 2.784056 8.409173 4.943706 4.248533 6.443300 6.370508 3.875187 5.118761 2.482336 2.836166 7.155751 6.995185 1.407369 2.450906 0.000000 4.097146 8.301216 5.099136 3.736315 6.109129 6.576661 4.377586 4.886610 2.852455 2.446596 7.061435 7.347962 2.417684 1.408528 1.413137 0.000000 5.716717 2.863946 2.131119 4.241155 3.136049 1.109354 2.942419 3.008721 4.299656 4.797900 2.199037 2.185027 5.453052 6.198227 6.726819 7.028621 0.000000 3.023824 5.302692 2.125609 3.637814 4.285103 2.934072 1.111805 3.212921 2.170231 3.274213 4.206295 3.715403 2.887674 4.486828 4.216404 4.856813 2.822431 0.000000 2.875901 5.343079 2.117385 3.741052 4.376441 2.921917 1.107892 3.294599 2.166279 3.333694 4.257174 3.038489 2.823735 4.535679 4.177555 4.865591 3.331681 1.776140 0.000000 6.161799 4.980955 3.277885 1.020174 2.584712 4.349773 3.936249 2.046357 3.381392 2.126564 3.931726 5.445615 4.538470 2.670428 4.852266 4.070842 4.989849 4.624097 4.744067 0.000000 6.903105 2.795787 3.454836 5.532349 4.022021 2.155673 4.323874 4.229325 5.685966 6.171219 2.767720 1.103727 6.792227 7.556697 8.078812 8.398838 2.529688 4.627533 4.113651 6.195637 0.000000 5.293336 4.113895 2.926139 5.207130 4.478405 2.206793 3.179552 4.115705 4.603187 5.434351 3.559680 1.104971 5.473204 6.790514 6.823245 7.382563 2.521368 3.443478 2.660611 6.070028 1.792208 0.000000 6.001077 3.403726 2.764653 4.543520 3.583202 2.188634 3.522923 3.463167 4.626597 5.046099 2.861218 1.103852 5.694937 6.340116 6.877126 7.140702 3.105183 4.213817 3.156179 5.228798 1.787928 1.797779 0.000000 5.716134 7.339927 4.835790 2.679568 4.962283 6.214531 4.755487 4.051563 3.461381 2.178310 6.198383 7.171068 3.886507 1.095581 3.443758 2.177182 6.784115 5.384307 5.453904 2.464710 8.098713 7.526606 6.887592 0.000000 2.903412 9.429577 5.918051 5.340979 7.516944 7.305941 4.736194 6.184361 3.463280 3.928607 8.179471 7.844455 2.177029 3.447784 1.092565 2.190827 7.612343 4.966484 4.905251 5.932723 8.935194 7.563895 7.736398 4.356121 0.000000 4.956675 9.272620 6.161473 4.618484 7.015338 7.638747 5.471955 5.852562 3.946838 3.437733 8.046535 8.413733 3.412924 2.171621 2.172682 1.094384 8.098099 5.928914 5.939432 4.780833 9.461328 8.461817 8.164355 2.505485 2.522439 0.000000 C11H10ClN3O 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 0 225.59019999999987 AuxInfo=1/0/N:12,16,15,14,7,6,9,13,10,11,8,1,4,5,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:26ClO1NNN2CCC3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s3s4s5;s7;s4s9;s2s5s6;s6;s1s9;s10;s13;s14s15;s6;s7;s7;s4;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9324970 0.2994547 0.2313674 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= 7260 NPrTT= 36950 LenC2= 6570 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1123.47818275684 -1122.59994279703 0.878239959811 -1123.32610078199 -0.726157984963 -1123.73756349406 -0.411462712069 -1123.76454032524 -0.026976831183 -1123.78029036363 -0.015750038390 -1123.78402352233 -0.003733158698 -1123.78497300016 -0.000949477831 -1123.78521886192 -0.000245861766 -1123.78523993689 -0.000021074969 -1123.78524961920 -0.000009682307 -1123.78535894555 -0.000109326346 -1123.78535900990 -0.000000064356 -1123.78535916999 -0.000000160091 -1123.78535930709 -0.000000137092 -1123.78535933278 -0.000000025690 -1123.78535933377 -0.000000000997 -1123.78535933384 -0.000000000069 -1123.78535933384 0.000000000008 -1123.78535933384 -0.000000000007 -1123.78535933 20 1.119372916162e+03 -4.939857800539e+03 1.545865516033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328127. IVT= 128326 IEndB= 128326 NGot= 2818572288 MDV= 2660619702 LenX= 2660619702 LenY= 2660583917 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207668. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 5.68D+02 1.56D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 1.54D+02 2.04D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 5.86D-01 9.85D-02. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 5.54D-04 3.28D-03. 68 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 1.16D-07 2.54D-05. 13 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 1.49D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 1.90D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.725 6.820 162.296 -4.715 -4.512 71.801 440.271 -2.120 327.809 -13.683 -16.035 113.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.100S 2017-04-14T08:22:53.000+02:00 -100.72593 -18.73473 -14.07021 -14.05605 -13.98797 -10.02874 -9.99316 -9.99205 -9.99135 -9.97683 -9.96094 -9.95996 -9.94161 -9.93918 -9.93764 -9.90380 -9.20493 -7.03058 -7.01703 -7.01666 -0.97111 -0.93458 -0.88948 -0.84358 -0.82190 -0.78138 -0.73685 -0.71637 -0.69294 -0.66320 -0.62697 -0.59820 -0.58022 -0.53835 -0.52637 -0.50507 -0.48848 -0.47059 -0.46509 -0.44232 -0.43729 -0.42345 -0.41428 -0.40391 -0.39708 -0.38349 -0.36375 -0.36104 -0.35414 -0.34906 -0.34097 -0.33758 -0.32413 -0.31070 -0.29180 -0.28440 -0.24657 -0.23676 -0.21571 -0.20667 -0.19473 -0.07829 -0.07075 -0.03978 -0.03770 0.02261 0.04057 0.05880 0.06650 0.08335 0.09020 0.09622 0.09887 0.11601 0.11753 0.12574 0.13700 0.14542 0.14825 0.15765 0.16980 0.17296 0.18811 0.19341 0.19578 0.21708 0.21855 0.22189 0.23426 0.24603 0.25324 0.25942 0.27523 0.28140 0.29630 0.30205 0.30553 0.31115 0.31870 0.32243 0.33550 0.34372 0.35407 0.36107 0.36457 0.36781 0.37586 0.37887 0.39203 0.39443 0.40309 0.40780 0.42580 0.43529 0.44118 0.45378 0.47018 0.49224 0.50451 0.51077 0.51594 0.52870 0.54939 0.56127 0.59109 0.60941 0.61903 0.62586 0.65129 0.65465 0.67476 0.69483 0.70521 0.71342 0.73249 0.75357 0.77771 0.79943 0.81160 0.81999 0.82880 0.87676 0.89336 0.90467 0.91336 0.94513 0.95342 0.97047 0.98234 0.99433 1.02525 1.03128 1.04298 1.09803 1.11192 1.12501 1.13055 1.14265 1.15738 1.19338 1.22957 1.26046 1.32727 1.38963 1.41531 1.48572 1.53120 1.70539 5.85839 5.89259 5.91708 8.82180 22.26170 22.40871 22.46596 22.51191 22.55171 22.56220 22.58602 22.61937 22.63029 22.66029 22.75464 31.45665 31.48979 31.55593 41.56533 217.72744 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 Cl O N N N C C C C C C C C C C C H H H H H H H H H H -0.046280 -0.198459 -0.223630 -0.406607 -0.096822 -0.142933 -0.440818 0.162549 0.394087 0.301877 -0.027638 -0.687364 -0.268793 -0.421860 -0.279554 -0.194821 0.259812 0.254850 0.260292 0.348374 0.262867 0.214820 0.229716 0.242437 0.263173 0.240726 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 N N C C C C C C C C C C C -0.046280 -0.198459 -0.223630 -0.058233 -0.096822 0.116880 0.074324 0.162549 0.394087 0.301877 -0.027638 0.020039 -0.268793 -0.179423 -0.016381 0.045906 0.00000 -2.70012799e+00 1.51888903e-01 9.72023680e-02 2.31724656e+02 6.81958819e+00 1.62296002e+02 -4.71549705e+00 -4.51187332e+00 7.18005354e+01 -8.2919 0.0012 0.0016 0.0019 4.1432 6.4215 39.5870 60.0219 105.8836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4386 60.0201 105.8653 124.2899 136.1117 187.4172 214.0202 221.8249 230.3314 257.3265 290.8790 343.7884 379.1153 413.0068 426.0658 494.7709 525.0992 559.7494 573.6885 578.7047 627.6920 642.3203 682.7056 697.6050 704.0368 739.8335 765.7799 778.6288 785.6487 820.9735 878.3137 916.6333 964.8003 979.1022 1009.0242 1037.1463 1070.6084 1088.1297 1121.2161 1140.8957 1161.2570 1192.4310 1201.1786 1221.3591 1224.9382 1232.1090 1276.3865 1298.8633 1335.2396 1367.6292 1386.0485 1394.3382 1452.0476 1469.9623 1470.9161 1474.7386 1483.2430 1540.5267 1553.2184 1596.4571 1619.9733 1673.4491 2936.7577 2982.8403 2989.8289 2994.9496 3088.0475 3102.1699 3138.1694 3161.4770 3184.9025 3577.0912 4.2781 4.9392 3.3319 4.9074 8.9533 5.4578 1.0723 3.8016 4.1121 6.4094 5.6568 5.8227 10.0172 4.7622 5.5161 3.4177 5.8065 4.4271 2.2048 1.7725 6.5848 6.6975 6.5204 3.4596 4.1997 4.7573 3.5355 1.5792 5.0770 3.9274 1.4063 6.0742 1.3355 2.2118 1.7579 1.6300 2.1091 2.8547 3.8173 2.5629 1.8156 2.1074 1.8235 1.1941 2.0327 1.9077 2.4334 1.3593 2.2799 2.2996 1.2119 3.7304 2.8950 1.6293 1.0776 1.2934 1.4657 3.6145 3.9771 6.1686 7.7121 10.8562 1.0659 1.0826 1.0409 1.0892 1.1007 1.1001 1.0887 1.0930 1.0978 1.0779 0.0039 0.0105 0.0220 0.0447 0.0977 0.1130 0.0289 0.1102 0.1285 0.2501 0.2820 0.4055 0.8483 0.4786 0.5900 0.4929 0.9433 0.8173 0.4275 0.3497 1.5286 1.6281 1.7906 0.9920 1.2265 1.5342 1.2215 0.5641 1.8464 1.5596 0.6392 3.0070 0.7324 1.2493 1.0545 1.0330 1.4243 1.9915 2.8274 1.9655 1.4426 1.7655 1.5501 1.0495 1.7971 1.7064 2.3358 1.3511 2.3949 2.5342 1.3718 4.2731 3.5963 2.0742 1.3737 1.6574 1.8998 5.0540 5.6530 9.2631 11.9244 17.9124 5.4161 5.6750 5.4820 5.7560 6.1841 6.2377 6.3170 6.4363 6.5610 8.1260 2.3254 3.6802 4.9819 0.3833 1.4549 0.4111 0.1639 2.5340 4.1374 5.6120 5.7047 4.8411 2.9495 9.5251 3.1456 1.2988 0.9569 1.8933 32.7106 45.1628 8.0204 22.1574 5.7939 40.8774 0.5327 3.1941 3.4332 80.8789 16.7864 20.6391 1.7604 38.6877 1.2340 14.4471 3.1551 26.3927 3.6349 49.6982 114.5784 28.0686 10.5887 22.2698 16.9024 1.5411 10.8802 24.0193 18.7726 20.4427 16.5104 25.5368 29.7939 58.5225 56.2650 33.6223 9.2729 40.0847 42.4727 315.2209 1094.5601 218.9548 126.3761 52.1304 31.1224 20.4043 10.7445 20.9183 18.5136 14.9887 7.0442 9.9047 3.1424 72.6069 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.19 0.00 0.01 0.05 0.00 0.01 0.20 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.03 0.28 0.00 0.01 0.11 0.00 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 -0.07 0.07 0.01 -0.07 -0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.02 -0.18 -0.02 -0.02 -0.18 -0.06 -0.02 -0.05 -0.04 0.25 0.40 0.03 -0.13 0.46 0.01 0.01 0.20 0.07 0.01 -0.15 0.07 0.01 -0.05 0.14 0.03 -0.05 -0.01 -0.01 -0.06 -0.03 -0.03 -0.28 -0.02 -0.03 -0.29 0.02 0.01 0.16 0.01 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