Gaussian 09 GINC-KIMIK2077 CBGUSER 000264768 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5974999999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7488.inp" -scrdir="/scratch/" chk=000264768.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 000264768 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 16 15 6 9 18 9 16 13 25 26 15 16 8 10 8 11 14 17 13 12 19 12 20 21 15 22 23 24 27 1.7205 1.434 1.3816 1.0359 1.381 1.358 1.4424 1.0217 1.0217 1.3585 1.3665 1.398 1.4155 1.4056 1.4016 1.494 1.0932 1.4477 1.3924 1.0866 1.3986 1.0867 1.0905 1.4004 1.1003 1.0973 1.1003 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 13 13 25 15 2 2 8 8 8 11 6 6 7 2 2 3 6 6 12 7 7 12 10 10 11 4 4 9 7 7 7 22 22 23 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 18 18 16 25 26 26 16 8 10 10 11 14 14 7 17 17 3 13 13 12 19 19 12 20 20 11 21 21 9 15 15 22 23 24 23 24 24 5 13 13 5 27 27 129.4417 115.5516 115.0067 118.3507 110.2006 110.2006 107.2513 115.8102 124.5161 115.0448 120.4391 120.1459 119.1714 120.6827 119.5932 121.2312 119.1756 121.512 118.96 119.528 119.1706 121.0124 119.817 119.7952 120.3286 119.8762 120.8559 119.5121 119.632 118.7287 124.7984 116.4729 111.1726 112.9638 111.173 107.1428 106.9376 107.1423 117.553 118.3134 124.1335 125.7046 117.1601 117.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 6 6 18 18 16 16 9 9 25 25 26 26 16 16 15 15 2 2 10 10 2 2 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 2 2 3 3 6 6 19 19 7 7 20 20 4 4 9 9 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 9 9 9 9 9 9 16 16 13 13 13 13 15 15 16 16 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 8 10 8 10 3 13 3 13 2 13 5 27 9 15 9 15 1 13 3 27 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 22 23 24 22 23 24 4 15 4 15 11 21 11 21 10 21 10 21 1 5 1 5 -0.0101 179.991 179.9942 -0.0047 0.003 -179.997 179.9988 -0.0013 179.9989 -0.001 0.0002 179.9998 120.9137 -59.0859 -120.9161 59.0843 179.9993 0.0003 0.0002 -179.9994 -179.9965 0.0043 0.0024 -179.9968 179.9966 -0.0046 -0.0025 179.9964 -0.0006 179.9986 179.9997 -0.0012 -0.0011 179.9989 179.9986 -0.0013 59.5084 -179.9996 -59.508 -120.4914 0.0007 120.4922 0.0019 -179.9986 -179.9982 0.0014 0.0007 -179.9996 -179.9981 0.0016 0.001 -179.9987 -179.999 0.0013 -0.0005 179.9985 180.0 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6646 LenP2D= 21971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00822 0.01075 0.01241 0.01560 0.01573 0.01593 0.01739 0.01778 0.01822 0.01980 0.01990 0.02037 0.02058 0.02072 0.02088 0.02121 0.02128 0.02151 0.02153 0.02181 0.02322 0.04046 0.07175 0.07273 0.13257 0.14537 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16024 0.16361 0.16703 0.21899 0.22696 0.23251 0.23497 0.23655 0.24239 0.25000 0.25003 0.25124 0.25464 0.26976 0.32491 0.33313 0.33652 0.33776 0.34017 0.34208 0.34781 0.35200 0.35351 0.35623 0.37249 0.39119 0.40694 0.41347 0.41864 0.43859 0.44067 0.44229 0.44515 0.45133 0.45743 0.46116 0.47831 0.48918 0.50029 0.50543 0.52319 0.60729 RFO step: Lambda=-4.67002935D-07. 1 2 3 0.00222959 0.00000222 0.00000000 0.00000127 0.00000018 0.00000018 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 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 3.46542 2.68276 2.59287 1.95305 2.60338 2.56416 2.72004 1.94047 1.94049 2.55088 2.57942 2.67936 2.68976 2.67851 2.67759 2.87205 2.06405 2.74289 2.65818 2.07348 2.67349 2.07101 2.07041 2.65113 2.09003 2.08515 2.09003 2.06704 2.30097 2.05765 1.92457 2.03346 1.99001 1.98979 1.93630 2.01159 2.15909 2.03307 2.09102 2.08444 2.08852 2.11022 2.10043 2.07327 2.10949 2.14053 2.02677 2.11589 2.08943 2.09464 2.09911 2.09819 2.09061 2.09438 2.10285 2.08673 2.09360 2.05632 2.21852 2.00834 1.94014 1.94683 1.94054 1.88304 1.86719 1.88282 2.04149 2.06196 2.17974 2.21734 2.03619 2.02966 -0.00505 3.13675 3.13728 -0.00411 0.00068 -3.14148 3.14158 -0.00058 -3.14126 0.00093 -0.00044 -3.14082 2.02339 -1.11816 -2.01153 1.13011 3.14139 0.00073 -0.00037 3.14001 -3.14140 0.00046 -0.00002 -3.14135 3.14157 -0.00048 0.00017 3.14131 -0.00014 3.14118 -3.14141 -0.00009 0.00016 -3.14137 3.14142 -0.00011 1.04329 -3.13742 -1.03493 -2.09797 0.00451 2.10700 -0.00002 3.14153 3.14102 -0.00062 -0.00016 3.14125 -3.14130 0.00011 -0.00001 -3.14141 3.14152 0.00012 0.00063 3.14129 -3.14092 -0.00026 0.00011 0.00009 0.00004 -0.00010 0.00000 -0.00010 -0.00004 0.00004 0.00007 -0.00015 0.00004 -0.00001 0.00002 0.00009 0.00004 0.00000 -0.00002 -0.00006 0.00005 0.00003 0.00005 0.00003 0.00002 0.00015 0.00004 0.00004 0.00003 -0.00003 0.00011 -0.00011 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00022 0.00008 -0.00002 0.00003 -0.00011 -0.00005 0.00001 -0.00006 -0.00006 -0.00009 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 -0.00006 0.00001 0.00001 -0.00005 -0.00008 -0.00009 -0.00008 -0.00003 0.00007 -0.00006 -0.00007 -0.00006 0.00002 -0.00031 -0.00004 0.00035 0.00002 0.00001 -0.00001 -0.00022 0.00000 -0.00008 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00013 -0.00010 -0.00018 0.00014 0.00004 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00007 0.00002 0.00016 0.00002 -0.00009 -0.00003 -0.00009 0.00000 -0.00002 0.00002 -0.00002 -0.00009 0.00012 -0.00004 -0.00005 0.00010 0.00009 -0.00007 0.00006 -0.00020 -0.00008 0.00012 -0.00001 0.00006 -0.00007 0.00010 0.00007 -0.00022 -0.00026 0.00008 -0.00001 -0.00005 0.00008 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00019 -0.00016 -0.00007 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00004 0.00006 0.00090 0.00033 0.00004 -0.00037 -0.00006 -0.00030 -0.00055 0.00008 0.00013 -0.00067 0.00020 -0.00007 -0.00002 0.00014 0.00015 -0.00013 -0.00007 0.00002 0.00016 0.00006 0.00005 0.00006 0.00007 0.00042 0.00013 0.00011 0.00011 -0.00010 0.00032 -0.00058 0.00026 0.00032 0.00015 0.00030 0.00009 0.00015 0.00022 -0.00027 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00010 0.00002 -0.00004 0.00002 -0.00002 0.00013 -0.00012 -0.00006 -0.00003 0.00008 0.00002 -0.00010 0.00008 0.00030 0.00010 -0.00041 0.00011 -0.00001 0.00015 -0.00010 -0.00011 -0.00006 0.00035 -0.00063 0.00028 -0.00036 0.00045 -0.00008 -0.00139 -0.00142 0.00054 0.00051 -0.00099 0.00053 -0.00281 -0.00129 0.00136 -0.00023 0.00109 -0.00117 0.00176 0.00149 0.00232 0.00205 0.00092 -0.00014 -0.00092 0.00134 -0.00001 -0.00008 0.00003 -0.00005 -0.00002 -0.00008 -0.00006 -0.00011 0.00002 0.00010 0.00005 0.00012 -0.00005 -0.00004 -0.00007 -0.00006 0.00129 0.00123 0.00125 0.00131 0.00126 0.00128 -0.00237 -0.00213 -0.00087 -0.00064 0.00003 0.00000 0.00009 0.00006 0.00002 0.00005 0.00001 0.00004 0.00004 0.00111 -0.00022 0.00085 0.00068 0.00042 0.00002 -0.00034 -0.00017 -0.00036 -0.00054 0.00002 0.00007 -0.00077 0.00024 -0.00015 -0.00006 0.00006 0.00010 -0.00019 -0.00006 0.00003 0.00011 -0.00002 -0.00004 -0.00002 0.00003 0.00048 0.00007 0.00004 0.00005 -0.00007 0.00001 -0.00062 0.00060 0.00034 0.00016 0.00029 -0.00013 0.00015 0.00014 -0.00024 0.00010 0.00001 0.00001 -0.00001 -0.00002 0.00022 -0.00020 -0.00016 0.00010 0.00007 -0.00007 0.00020 -0.00013 -0.00007 -0.00001 0.00007 0.00005 -0.00011 0.00006 0.00035 0.00012 -0.00047 0.00013 0.00016 0.00017 -0.00020 -0.00014 -0.00015 0.00035 -0.00065 0.00030 -0.00039 0.00035 0.00003 -0.00143 -0.00147 0.00064 0.00059 -0.00106 0.00058 -0.00300 -0.00136 0.00148 -0.00024 0.00115 -0.00124 0.00186 0.00156 0.00209 0.00179 0.00100 -0.00015 -0.00096 0.00142 -0.00002 -0.00008 0.00003 -0.00003 -0.00002 -0.00008 -0.00007 -0.00013 0.00003 0.00009 0.00005 0.00011 -0.00006 -0.00004 -0.00008 -0.00006 0.00127 0.00122 0.00125 0.00129 0.00124 0.00127 -0.00256 -0.00230 -0.00095 -0.00068 0.00004 0.00000 0.00010 0.00006 0.00002 0.00006 0.00000 0.00004 0.00003 0.00120 -0.00026 0.00090 3.46610 2.68317 2.59288 1.95271 2.60321 2.56380 2.71951 1.94049 1.94056 2.55012 2.57966 2.67921 2.68971 2.67857 2.67770 2.87186 2.06399 2.74293 2.65829 2.07346 2.67345 2.07099 2.07044 2.65161 2.09011 2.08518 2.09008 2.06697 2.30098 2.05703 1.92517 2.03380 1.99017 1.99008 1.93617 2.01174 2.15923 2.03284 2.09112 2.08445 2.08852 2.11021 2.10041 2.07348 2.10929 2.14037 2.02686 2.11595 2.08936 2.09484 2.09898 2.09813 2.09061 2.09445 2.10291 2.08662 2.09366 2.05667 2.21865 2.00787 1.94027 1.94699 1.94071 1.88284 1.86705 1.88267 2.04184 2.06131 2.18004 2.21695 2.03654 2.02969 -0.00648 3.13527 3.13792 -0.00352 -0.00037 -3.14090 3.13858 -0.00195 -3.13978 0.00069 0.00071 3.14113 2.02525 -1.11660 -2.00944 1.13190 -3.14080 0.00057 -0.00134 3.14143 -3.14142 0.00038 0.00001 -3.14138 3.14155 -0.00056 0.00011 3.14119 -0.00011 3.14127 -3.14135 0.00003 0.00010 -3.14141 3.14134 -0.00017 1.04455 -3.13620 -1.03368 -2.09668 0.00575 2.10826 -0.00258 3.13924 3.14007 -0.00130 -0.00012 3.14125 -3.14120 0.00017 0.00002 -3.14135 3.14152 0.00016 0.00066 -3.14070 -3.14117 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000038 0.009136 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.546040e-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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 16 15 6 9 18 9 16 13 25 26 15 16 8 10 8 11 14 17 13 12 19 12 20 21 15 22 23 24 27 1.8338 1.4197 1.3721 1.0335 1.3776 1.3569 1.4394 1.0269 1.0269 1.3499 1.365 1.4179 1.4234 1.4174 1.4169 1.5198 1.0922 1.4515 1.4066 1.0972 1.4148 1.0959 1.0956 1.4029 1.106 1.1034 1.106 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-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 6 6 9 9 13 13 25 15 2 2 8 8 8 11 6 6 7 2 2 3 6 6 12 7 7 12 10 10 11 4 4 9 7 7 7 22 22 23 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 18 18 16 25 26 26 16 8 10 10 11 14 14 7 17 17 3 13 13 12 19 19 12 20 20 11 21 21 9 15 15 22 23 24 23 24 24 5 13 13 5 27 27 131.8357 117.8948 110.2695 116.509 114.019 114.0068 110.9417 115.2557 123.7068 116.4866 119.8066 119.4298 119.6633 120.9069 120.3457 118.7895 120.8648 122.6434 116.1251 121.2315 119.7157 120.0141 120.2702 120.2176 119.7833 119.9991 120.4845 119.5609 119.9546 117.8184 127.1119 115.0696 111.1619 111.5452 111.1848 107.89 106.982 107.8778 116.9687 118.1414 124.8898 127.0443 116.6649 116.2907 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 18 6 6 18 18 16 16 9 9 25 25 26 26 16 16 15 15 2 2 10 10 2 2 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 2 2 3 3 6 6 19 19 7 7 20 20 4 4 9 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 9 9 9 9 9 9 16 16 13 13 13 13 15 15 16 16 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 8 10 8 10 3 13 3 13 2 13 5 27 9 15 9 15 1 13 3 27 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 22 23 24 22 23 24 4 15 4 15 11 21 11 21 10 21 10 21 1 5 1 -0.2895 179.7223 179.7528 -0.2354 0.0391 -179.9935 179.9992 -0.0333 -179.9807 0.0535 -0.0253 180.0444 115.9316 -64.0656 -115.2523 64.7504 -180.0114 0.0416 -0.0214 179.9091 -179.9891 0.0261 -0.0012 -179.986 179.9986 -0.0273 0.0099 179.984 -0.0082 179.9763 -179.9894 -0.0049 0.009 -179.9873 179.99 -0.0064 59.7758 -179.7608 -59.2971 -120.2051 0.2583 120.722 -0.001 179.9966 179.967 -0.0354 -0.0092 179.9802 -179.9831 0.0062 -0.0003 -179.9896 179.996 0.0067 0.0361 -180.0175 -179.9612 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 223.5974999999999 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.122033 0.000000 4.473508 2.410508 0.000000 3.057429 2.810577 3.747702 0.000000 2.639671 4.194715 2.424323 3.774390 0.000000 6.494931 1.433961 3.015224 4.225022 5.234841 0.000000 8.494314 3.770330 4.269700 6.576476 6.693216 2.423009 0.000000 7.088799 2.506479 2.920430 5.267166 5.340585 1.397986 1.405623 0.000000 4.011130 1.381609 1.381001 2.486741 2.813249 2.546044 4.504419 3.105000 0.000000 7.482008 2.403867 4.405751 4.839431 6.526327 1.415544 2.809285 2.441977 3.740761 0.000000 9.265058 4.230447 5.332714 6.984546 7.735874 2.799881 1.401572 2.432889 5.265480 2.427445 0.000000 8.809736 3.690725 5.377267 6.228633 7.654139 2.421526 2.422554 2.802471 4.948519 1.392367 1.398645 0.000000 2.684506 2.437586 2.444154 1.442381 2.437513 3.820742 5.932237 4.540806 1.447749 4.810366 6.607540 6.126618 0.000000 9.327746 5.007306 4.892164 7.753693 7.228188 3.785097 1.493959 2.500962 5.475175 4.303213 2.516600 3.796864 6.922084 0.000000 1.720489 3.684596 2.753112 2.519313 1.358488 4.964568 6.828177 5.424345 2.421677 6.088326 7.676951 7.350243 1.400369 7.615047 0.000000 3.892492 3.630764 1.357980 4.181861 1.366485 4.370329 5.496174 4.206031 2.352101 5.751894 6.636885 6.733655 2.740145 5.914156 2.308517 0.000000 6.638929 2.788266 2.215472 5.281236 4.603484 2.175811 2.160774 1.093174 2.866682 3.440584 3.417016 3.895524 4.294449 2.689592 4.925457 3.354409 0.000000 5.107848 1.035931 3.307049 2.335356 4.716936 2.100202 4.522949 3.390884 2.047448 2.504295 4.722503 3.894633 2.541758 5.863082 3.928662 4.399477 3.801560 0.000000 7.357190 2.608487 4.918855 4.481554 6.791320 2.183897 3.895835 3.430281 3.984655 1.086595 3.408337 2.150334 4.777188 5.389781 6.143741 6.209300 4.346634 2.251653 0.000000 10.345022 5.316648 6.339653 8.062493 8.757012 3.886549 2.164123 3.419483 6.340485 3.407814 1.086676 2.156677 7.691995 2.734726 8.745379 7.614778 4.314478 5.784340 4.298430 0.000000 9.619402 4.553515 6.411070 6.882387 8.634044 3.411166 3.409237 3.892953 5.875706 2.150290 2.157212 1.090484 6.955836 4.671719 8.238107 7.769036 4.985986 4.566998 2.469845 2.479120 0.000000 9.224367 5.219257 4.793357 7.864055 7.021667 4.134237 2.151716 2.814143 5.518523 4.808827 3.248799 4.441450 6.937270 1.100267 7.513905 5.691727 2.733791 6.125182 5.875663 3.503043 5.343544 0.000000 10.392229 5.910043 5.976073 8.698468 8.323546 4.592893 2.171441 3.435806 6.494236 4.842693 2.644471 4.039469 7.941454 1.097305 8.684890 7.011440 3.764708 6.693088 5.908328 2.401463 4.722501 1.768162 0.000000 9.224372 5.219232 4.793425 7.864028 7.021721 4.134237 2.151719 2.814145 5.518535 4.808845 3.248806 4.441468 6.937269 1.100266 7.513923 5.691808 2.733803 6.125136 5.875695 3.503041 5.343570 1.768200 1.768155 0.000000 2.963044 3.511737 4.340750 1.021731 4.088114 4.893084 7.228463 5.930217 3.160290 5.453497 7.616865 6.832752 2.035233 8.398609 2.799926 4.645754 5.929339 3.005335 5.037546 8.686400 7.445950 8.413636 9.340715 8.584757 0.000000 2.963017 3.511742 4.340773 1.021729 4.088118 4.893113 7.228465 5.930215 3.160302 5.453571 7.616894 6.832814 2.035232 8.398590 2.799916 4.645773 5.929318 3.005335 5.037670 8.686423 7.446032 8.584755 9.340701 8.413579 1.645311 0.000000 4.751776 4.512010 2.105100 5.285759 2.112351 5.018010 5.698921 4.558521 3.341879 6.431486 6.963371 7.264210 3.844086 5.834768 3.304933 1.103944 3.552417 5.367362 7.011840 7.861224 8.334772 5.507781 6.916945 5.507904 5.731539 5.731564 0.000000 1.2513943 0.2174823 0.1856820 -10.00405 -10.00328 -9.97809 -9.96796 -9.95314 -9.90942 -9.90406 -9.90329 -9.89405 -9.88978 -9.88448 -9.20475 -7.02990 -7.01707 -7.01578 -0.93227 -0.88764 -0.86063 -0.83171 -0.79182 -0.77846 -0.71424 -0.69741 -0.67277 -0.62727 -0.60634 -0.59565 -0.54383 -0.54368 -0.50320 -0.49577 -0.47541 -0.46761 -0.45136 -0.43858 -0.42519 -0.40576 -0.40328 -0.39282 -0.37811 -0.37567 -0.36714 -0.36185 -0.33521 -0.32737 -0.31576 -0.30158 -0.30079 -0.29193 -0.25879 -0.25763 -0.25008 -0.24579 -0.21844 -0.20288 -0.19030 -0.07436 -0.06799 -0.03307 -0.01226 0.00992 0.04605 0.06161 0.07582 0.09680 0.10568 0.10575 0.12721 0.13019 0.13402 0.14441 0.15136 0.15511 0.16030 0.17649 0.18550 0.18680 0.20144 0.20389 0.21248 0.23916 0.23946 0.24945 0.25449 0.25567 0.26644 0.27151 0.28001 0.28611 0.29541 0.31408 0.31597 0.31686 0.32528 0.32948 0.35504 0.36166 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|27 H 1S|2S 0.74383 1.22403 0.97457 1.00964 1.09317 0.90412 1.78657 1.80059 1.80155 0.22796 0.22699 0.22756 0.72491 0.90142 0.90647 0.58803 0.87517 0.95043 1.15910 0.83116 0.81894 0.76311 0.95987 1.00471 1.15844 0.10491 0.19030 0.45697 1.15968 0.83037 0.88085 0.74199 1.12220 0.94950 0.87722 0.22272 -0.00222 0.31177 1.15933 0.83101 0.83837 0.79023 1.18188 0.93694 0.96293 0.49648 0.21948 0.19484 1.15974 0.83034 0.88759 0.72571 1.07607 0.98073 0.87752 0.12747 0.01068 0.29165 1.17439 0.81402 0.76696 0.29432 0.80606 0.95919 0.81207 -0.09339 -0.20680 0.19550 1.17439 0.81396 0.76005 0.36707 0.92717 0.91282 0.74973 -0.27433 -0.14472 0.20768 1.17429 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11.4947 -1.5148 -0.9408 -178.0860 -7.9241 -39.3321 -27.3514 37.7907 -21.2078 -12.0715 -4.4230 -12.2600 4.2685 -6006.6924 -1102.4871 -144.2836 14.0211 -87.6272 -157.7577 47.7990 -57.6950 56.1690 -1107.0506 -1052.8792 -218.5459 13.7391 -13.7558 -38.2494 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 0 223.5974999999999 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.181382 0.000000 4.595386 2.412419 0.000000 3.171227 2.727682 3.749533 0.000000 2.725854 4.168420 2.436364 3.787941 0.000000 6.565836 1.419654 3.063814 4.108357 5.254519 0.000000 8.641777 3.783782 4.352347 6.511445 6.788328 2.459676 0.000000 7.225482 2.501956 2.991407 5.203132 5.416083 1.417856 1.417408 0.000000 4.111713 1.372085 1.377648 2.475598 2.797769 2.548824 4.537239 3.125621 0.000000 7.523111 2.417389 4.460490 4.695060 6.538781 1.423360 2.841494 2.458166 3.753857 0.000000 9.377671 4.247781 5.415844 6.884808 7.813320 2.829965 1.416922 2.447520 5.296708 2.449350 0.000000 8.879637 3.714153 5.454779 6.100385 7.701477 2.447356 2.454985 2.825425 4.977468 1.406649 1.414751 0.000000 2.785302 2.396517 2.465420 1.439385 2.440653 3.784761 5.952244 4.552292 1.451477 4.763603 6.605858 6.102296 0.000000 9.529339 5.041863 4.996340 7.734096 7.371288 3.847283 1.519823 2.539912 5.531787 4.361287 2.555340 3.853450 6.982812 0.000000 1.833822 3.645039 2.761785 2.544964 1.349870 4.946632 6.876022 5.459316 2.408445 6.058607 7.702800 7.348127 1.402918 7.708488 0.000000 3.983678 3.609966 1.356895 4.173114 1.364972 4.411437 5.609194 4.297137 2.325463 5.793452 6.739376 6.811585 2.736000 6.069431 2.292939 0.000000 6.774777 2.740850 2.257634 5.214914 4.674890 2.166784 2.188721 1.092246 2.849207 3.440356 3.444719 3.917500 4.292295 2.756657 4.951952 3.440463 0.000000 5.041754 1.033508 3.263726 2.135110 4.596097 2.111028 4.570581 3.408291 1.983253 2.563466 4.784752 3.966852 2.392645 5.926423 3.784484 4.306848 3.761779 0.000000 7.343524 2.625006 4.957892 4.301176 6.766486 2.189136 3.938732 3.452589 3.987554 1.097239 3.444399 2.176835 4.699947 5.458521 6.077698 6.220167 4.344626 2.315404 0.000000 10.469432 5.343476 6.431914 7.969782 8.849539 3.925894 2.179770 3.441044 6.380525 3.440040 1.095931 2.180140 7.700239 2.764551 8.783196 7.732455 4.354005 5.859252 4.346620 0.000000 9.668459 4.584177 6.489992 6.741468 8.673892 3.439397 3.446735 3.921039 5.906950 2.167872 2.179400 1.095614 6.923952 4.732817 8.226477 7.843902 5.013101 4.651000 2.500267 2.509757 0.000000 9.446234 5.256889 4.900882 7.865145 7.180450 4.199270 2.178700 2.858188 5.580795 4.868580 3.287778 4.498935 7.013192 1.105998 7.624019 5.858640 2.810794 6.185596 5.945051 3.533554 5.405068 0.000000 10.584295 5.934651 6.080879 8.656104 8.468362 4.640156 2.181531 3.463665 6.544355 4.880362 2.659585 4.071131 7.989790 1.103412 8.771897 7.171501 3.829010 6.750311 5.958223 2.406250 4.758396 1.786203 0.000000 9.442086 5.253831 4.898599 7.860692 7.177544 4.197538 2.178985 2.855340 5.577652 4.869071 3.290992 4.501467 7.009263 1.105994 7.620251 5.856456 2.805382 6.182099 5.945650 3.538572 5.408659 1.777918 1.786062 0.000000 3.177167 3.398827 4.376526 1.026853 4.191165 4.730512 7.125089 5.840521 3.163156 5.227882 7.452862 6.619866 2.080744 8.356210 2.919638 4.702143 5.862940 2.758167 4.753619 8.525508 7.203342 8.400030 9.266009 8.572124 0.000000 3.186428 3.391724 4.372989 1.026861 4.193694 4.722509 7.115728 5.831416 3.158970 5.220980 7.444212 6.612432 2.080612 8.346323 2.923342 4.701493 5.853745 2.750856 4.748615 8.516768 7.196783 8.567837 9.255297 8.385267 1.691927 0.000000 4.819233 4.494473 2.090402 5.266890 2.093379 5.079990 5.849744 4.676187 3.309111 6.498386 7.106304 7.376700 3.829770 6.035418 3.275551 1.093832 3.672444 5.284363 7.045321 8.024156 8.445972 5.720884 7.131279 5.719290 5.779400 5.778347 0.000000 1.2333735 0.2134287 0.1823430 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= 180 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6629 LenP2D= 21872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.63089545404 -1103.65497976678 -0.024084312732 -1103.85590442474 -0.200924657965 -1103.86753800813 -0.011633583389 -1103.89744258104 -0.029904572913 -1103.90034931823 -0.002906737190 -1103.90059102628 -0.000241708052 -1103.90063091229 -0.000039886007 -1103.90063748307 -0.000006570782 -1103.90062635261 0.000011130463 -1103.90062655356 -0.000000200954 -1103.90062650439 0.000000049178 -1103.90062665083 -0.000000146447 -1103.90062665686 -0.000000006025 -1103.90062665774 -0.000000000877 -1103.90062665778 -0.000000000047 -1103.90062665779 -0.000000000010 -1103.90062666 17 1.099931585732e+03 -4.798815363559e+03 1.491251182497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41021923e-01 1.10487260e+00 -1.38580731e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043914216 0.017060652 -0.000972653 -0.000871309 -0.003670503 0.000418332 -0.004938554 -0.002396717 0.000191724 -0.000796699 -0.003574910 0.000388418 -0.000201488 -0.006525614 0.000746628 0.019794321 0.013881147 -0.001166343 -0.002968141 -0.000821440 0.000029018 0.001537357 -0.012361372 0.001451585 0.004056230 -0.001501407 0.000234478 0.001527846 -0.000913989 0.000138917 -0.005059966 -0.001374808 0.000046585 -0.007276820 0.010547502 -0.001376104 -0.012653210 0.000840020 -0.000362402 -0.003135657 -0.011785409 0.001280776 -0.037876470 -0.022693357 0.001740244 0.001516408 0.007297618 -0.000786755 0.001902611 0.004166974 -0.000452288 0.005529994 -0.008320897 0.001092178 0.003737778 0.006039158 -0.000601139 -0.005831829 -0.001825369 0.000088411 -0.002182439 0.003086552 -0.000397121 0.001695797 -0.002207389 0.003130315 -0.004240506 0.001410280 -0.000278908 0.001811350 -0.002874017 -0.002455281 -0.000153265 0.006781699 0.007693595 0.000203022 0.004866469 -0.009046558 0.000959423 0.006869126 -0.000775652 0.043914216 0.008713214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.91044878794 -1103.91045891370 -0.000010125759 -1103.91045830494 0.000000608762 -1103.91045915068 -0.000000845740 -1103.91045918049 -0.000000029811 -1103.91045918535 -0.000000004855 -1103.91045918630 -0.000000000953 -1103.91045918632 -0.000000000021 -1103.91045918634 -0.000000000020 -1103.91045919 9 1.099512943283e+03 -4.780103939027e+03 1.482159705675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711595 -14.047194 -14.024258 -14.017654 -14.015423 -10.008904 -10.005481 -9.980997 -9.973848 -9.956619 -9.915755 -9.908788 -9.908457 -9.899849 -9.894804 -9.889658 -9.190477 -7.016075 -7.002991 -7.001964 -0.937208 -0.892840 -0.853025 -0.828276 -0.776595 -0.770985 -0.715342 -0.695131 -0.672828 -0.625928 -0.610212 -0.597941 -0.546403 -0.543307 -0.502561 -0.494267 -0.481284 -0.472282 -0.452466 -0.437876 -0.423562 -0.406484 -0.402115 -0.387263 -0.375661 -0.373091 -0.365362 -0.359936 -0.336915 -0.320604 -0.316194 -0.301102 -0.300316 -0.280353 -0.263292 -0.259550 -0.251781 -0.250932 -0.218759 -0.209417 -0.190975 -0.078949 -0.070737 -0.036834 -0.027240 -0.014873 0.040405 0.056520 0.081677 0.095964 0.099911 0.103936 0.126893 0.130538 0.133910 0.141849 0.149770 0.154500 0.158209 0.172810 0.180441 0.183443 0.196409 0.200515 0.214597 0.237481 0.237961 0.244261 0.253006 0.253046 0.260576 0.269751 0.276494 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15.954874 15.955751 15.955126 15.953048 15.955931 21.398251 20.479362 20.497107 20.498065 1.804588 1.928762 1.906121 2.103023 1.858767 2.453120 1.815294 1.640924 1.764459 1.494440 1.724140 1.810066 1.569411 1.615685 1.573643 1.538054 1.257110 1.546226 1.402262 1.496585 1.492209 1.200541 1.441701 1.550436 1.695048 0.988855 1.261140 1.238186 1.185684 1.414109 1.414109 1.420061 1.392389 2.358882 1.976441 1.929279 1.434190 1.812535 1.168758 1.982005 1.513901 1.696355 1.794523 1.387368 2.832500 1.694425 1.411102 1.996428 1.350848 1.329474 1.653691 1.078229 1.484714 1.216805 1.527622 1.553078 1.688694 1.525804 1.344252 1.484481 2.074378 0.894090 1.752785 1.532426 1.181808 1.663807 1.270359 1.349486 1.285845 1.450526 1.514262 1.192437 1.529122 1.311832 1.660836 1.598268 1.332315 1.658486 1.382440 1.717685 2.044918 2.203740 1.467955 1.449205 1.587543 2.045648 2.157177 2.215885 1.481438 2.346212 1.951489 1.479677 2.397812 2.336609 2.264369 2.595563 1.556901 1.755850 2.328737 2.513684 2.321631 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0.56966 1.45596 -0.36967 -0.03085 1.08063 -0.01249 0.43704 0.02489 -0.65475 -0.15436 -1.09108 0.38439 0.41878 0.10843 -0.71234 -0.32684 0.19483 -1.12949 -0.00525 0.09600 -0.29628 0.32960 -0.37800 -0.15921 -0.57593 0.00566 0.84076 0.70141 0.26554 -0.84430 1.40131 0.44024 -3.44064 0.11760 -0.15726 0.99588 0.05668 -1.29158 -0.41872 0.15124 -0.44464 0.00042 0.00132 -0.01800 -0.13183 -0.12011 -0.09419 -0.01277 -0.01637 0.00361 0.02360 -0.00963 -0.01467 0.05538 0.00942 0.00121 -0.00742 -0.02750 -0.08680 -0.05078 -0.02830 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|27 H 1S|2S 0.74385 1.22400 0.97486 1.01008 1.09236 0.91318 1.78573 1.79977 1.80168 0.22870 0.22754 0.22795 0.70564 0.88525 0.90344 0.64082 0.89587 0.97278 1.15907 0.83116 0.81998 0.75373 0.96653 1.01745 1.15206 0.09359 0.19378 0.45176 1.15971 0.83032 0.88450 0.74526 1.10727 0.95550 0.87975 0.20029 0.00669 0.30718 1.15923 0.83117 0.82503 0.77864 1.21736 0.92082 0.96398 0.54751 0.20206 0.21745 1.15974 0.83034 0.88825 0.72767 1.07262 0.98158 0.88427 0.13105 -0.01003 0.29271 1.17439 0.81407 0.76571 0.30150 0.80751 0.95500 0.80948 -0.08600 -0.20367 0.19734 1.17444 0.81399 0.75856 0.39512 0.91745 0.90295 0.74622 -0.26164 -0.14168 0.20908 1.17431 0.81395 0.74641 0.58914 0.93580 0.92122 0.77989 0.07355 0.20434 0.24088 1.17439 0.81408 0.77593 0.27382 0.89115 0.87839 0.78540 0.05451 -0.02630 0.18618 1.17433 0.81412 0.74602 0.56148 0.91849 0.91223 0.79923 0.12608 0.16144 0.26706 1.17439 0.81408 0.75062 0.55436 0.93132 0.90553 0.77732 0.19895 0.09445 0.25625 1.17442 0.81414 0.75670 0.50895 0.92031 0.92903 0.75526 0.01298 0.07278 0.24204 1.17428 0.81412 0.74769 0.33803 0.90357 0.82669 0.86317 -0.07194 0.03497 0.23989 1.17419 0.81431 0.72308 0.73574 0.92453 0.88159 0.92547 0.23823 0.16728 0.22938 1.17447 0.81399 0.75259 0.63699 0.81252 0.89798 0.81106 0.04955 0.07402 0.23415 1.17447 0.81418 0.78620 0.47105 0.84132 0.96990 0.74583 0.20282 0.14817 0.20002 0.50622 0.17894 0.47641 0.16767 0.51566 0.25695 0.51636 0.25013 0.51619 0.25978 0.50786 0.25885 0.51157 0.26787 0.50788 0.25895 0.49095 0.19289 0.49098 0.19285 0.51460 0.23311 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 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.033492 -0.439111 -0.076469 -0.663258 0.041807 0.464665 0.485506 -0.479497 0.192441 -0.480486 -0.457270 -0.186605 0.129534 -0.813810 -0.257332 -0.353947 0.314839 0.355918 0.227395 0.233509 0.224026 0.233291 0.220559 0.233169 0.316159 0.316177 0.252282 0.00000 -7.91226654e-01 1.16268879e+00 -1.57581874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0111 2.9553 -0.4005 3.5970 -108.8021 -87.1465 -102.5762 10.6072 -1.6619 -1.1675 -9.2939 12.3618 -3.0680 10.6072 -1.6619 -1.1675 -218.9170 -1.2191 -39.9785 -25.3222 28.2989 -21.7527 -14.0520 -3.9075 -12.7539 3.3666 -6289.4880 -1091.0972 -145.1938 -42.8531 -92.0576 -160.0347 47.1001 -59.7146 56.1642 -1129.0849 -1078.8674 -218.9610 11.2981 -14.7899 -41.3886 0 -1103.9104592 5.951E-9 6.958E-5 -6.9097548,9.1907019,-2.2809471,7.8862071,-1.2356051,-0.8679931 C01 [X(C11H11Cl1N4)] -0.7912267 1.1626888 -0.1575819 @ 0.000085279 0.000059708 -0.000017728 0.000129751 0.000082431 -0.000038289 0.000133897 -0.000025590 0.000058511 -0.000020612 -0.000112815 -0.000006168 0.000016636 0.000152918 -0.000014085 -0.000071294 -0.000047300 0.000006000 -0.000080568 -0.000051977 0.000006731 0.000070188 0.000032991 -0.000006876 0.000074827 0.000000789 -0.000098251 0.000059886 0.000001407 -0.000000383 -0.000006347 0.000005873 0.000009710 -0.000029403 0.000028327 -0.000008365 -0.000183294 0.000133258 -0.000004680 0.000031957 0.000055990 -0.000009633 0.000051211 -0.000314860 0.000131695 -0.000186716 -0.000022288 -0.000090541 -0.000018587 0.000013030 -0.000005216 -0.000077747 -0.000076610 0.000073113 0.000003558 0.000033236 -0.000003486 -0.000026539 -0.000006567 -0.000000842 -0.000000494 0.000024183 -0.000005522 -0.000003677 -0.000017450 0.000033903 -0.000040078 0.000003431 -0.000004451 0.000011250 -0.000028442 -0.000005055 0.000032722 0.000022610 0.000023131 0.000010105 0.000028179 -0.000065217 0.000034091 0.000025537 0.000041996 223.5974999999999 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264768 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5974999999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18691.inp" -scrdir="/scratch/" chk=000264768-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264768 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000069 0.020414 0.006559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.302064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.5208146885 190 440 190 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 27 27 27 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 0 223.5974999999999 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.181382 0.000000 4.595387 2.412418 0.000000 3.171227 2.727682 3.749533 0.000000 2.725855 4.168420 2.436365 3.787941 0.000000 6.565835 1.419654 3.063813 4.108357 5.254519 0.000000 8.641777 3.783782 4.352346 6.511445 6.788328 2.459676 0.000000 7.225482 2.501956 2.991407 5.203132 5.416082 1.417856 1.417408 0.000000 4.111713 1.372085 1.377648 2.475599 2.797768 2.548825 4.537239 3.125622 0.000000 7.523111 2.417389 4.460490 4.695060 6.538781 1.423360 2.841493 2.458166 3.753858 0.000000 9.377672 4.247782 5.415844 6.884809 7.813321 2.829966 1.416921 2.447520 5.296709 2.449350 0.000000 8.879637 3.714153 5.454778 6.100385 7.701477 2.447356 2.454984 2.825424 4.977468 1.406648 1.414751 0.000000 2.785302 2.396518 2.465421 1.439386 2.440653 3.784761 5.952244 4.552292 1.451477 4.763604 6.605859 6.102296 0.000000 9.529339 5.041863 4.996339 7.734096 7.371288 3.847283 1.519823 2.539912 5.531787 4.361286 2.555339 3.853450 6.982812 0.000000 1.833822 3.645039 2.761785 2.544965 1.349870 4.946632 6.876023 5.459316 2.408445 6.058607 7.702800 7.348128 1.402918 7.708488 0.000000 3.983678 3.609966 1.356896 4.173115 1.364972 4.411437 5.609195 4.297138 2.325463 5.793453 6.739376 6.811586 2.736000 6.069431 2.292938 0.000000 6.774777 2.740850 2.257634 5.214915 4.674890 2.166784 2.188720 1.092246 2.849208 3.440356 3.444719 3.917500 4.292296 2.756656 4.951953 3.440463 0.000000 5.041753 1.033509 3.263726 2.135110 4.596096 2.111027 4.570581 3.408291 1.983253 2.563467 4.784753 3.966853 2.392645 5.926422 3.784484 4.306848 3.761779 0.000000 7.343524 2.625006 4.957891 4.301176 6.766486 2.189136 3.938732 3.452589 3.987555 1.097239 3.444399 2.176836 4.699947 5.458521 6.077699 6.220167 4.344626 2.315404 0.000000 10.469432 5.343476 6.431914 7.969782 8.849539 3.925894 2.179770 3.441044 6.380525 3.440039 1.095930 2.180140 7.700239 2.764551 8.783196 7.732455 4.354004 5.859252 4.346620 0.000000 9.668460 4.584178 6.489992 6.741468 8.673893 3.439398 3.446735 3.921039 5.906951 2.167872 2.179401 1.095615 6.923952 4.732817 8.226477 7.843903 5.013101 4.651001 2.500268 2.509757 0.000000 9.446234 5.256889 4.900882 7.865145 7.180450 4.199270 2.178700 2.858188 5.580795 4.868580 3.287778 4.498934 7.013192 1.105998 7.624019 5.858640 2.810794 6.185596 5.945051 3.533554 5.405068 0.000000 10.584295 5.934651 6.080878 8.656104 8.468362 4.640156 2.181531 3.463665 6.544356 4.880361 2.659585 4.071130 7.989791 1.103412 8.771897 7.171501 3.829009 6.750311 5.958223 2.406250 4.758396 1.786204 0.000000 9.442086 5.253831 4.898599 7.860693 7.177544 4.197538 2.178985 2.855340 5.577653 4.869071 3.290991 4.501467 7.009264 1.105994 7.620251 5.856457 2.805382 6.182099 5.945650 3.538572 5.408659 1.777918 1.786061 0.000000 3.177167 3.398827 4.376526 1.026853 4.191166 4.730511 7.125089 5.840521 3.163156 5.227883 7.452863 6.619865 2.080744 8.356209 2.919638 4.702144 5.862941 2.758166 4.753619 8.525508 7.203342 8.400029 9.266009 8.572125 0.000000 3.186428 3.391724 4.372990 1.026861 4.193694 4.722509 7.115728 5.831416 3.158970 5.220981 7.444213 6.612433 2.080612 8.346323 2.923342 4.701493 5.853746 2.750856 4.748615 8.516768 7.196783 8.567837 9.255297 8.385267 1.691927 0.000000 4.819233 4.494473 2.090403 5.266890 2.093379 5.079990 5.849744 4.676187 3.309110 6.498386 7.106304 7.376700 3.829770 6.035417 3.275551 1.093832 3.672445 5.284363 7.045321 8.024156 8.445973 5.720884 7.131279 5.719291 5.779400 5.778347 0.000000 C11H11ClN4 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 0 223.5974999999999 AuxInfo=1/0/N:14,12,11,10,8,16,7,6,13,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:27ClNN2NN2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s2s3;s6;s7;s10s11;s4s9;s7;s1s5s13;s3s5;s8;s2;s10;s11;s12;s14;s14;s14;s4;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2333735 0.2134287 0.1823430 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= 7503 NPrTT= 38043 LenC2= 6629 LenP2D= 21872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.65989463030 -1103.65117440704 0.008720223256 -1103.85316787410 -0.201993467056 -1103.87605529089 -0.022887416795 -1103.90687147785 -0.030816186955 -1103.90995269723 -0.003081219383 -1103.91027454454 -0.000321847309 -1103.91031100773 -0.000036463193 -1103.91032755783 -0.000016550101 -1103.91046403102 -0.000136473185 -1103.91046406907 -0.000000038047 -1103.91046418782 -0.000000118753 -1103.91046433992 -0.000000152106 -1103.91046435283 -0.000000012908 -1103.91046435476 -0.000000001932 -1103.91046435489 -0.000000000123 -1103.91046435493 -0.000000000039 -1103.91046435 17 1.099513099003e+03 -4.780104413030e+03 1.482160034984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.91D+02 2.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.34D+02 2.94D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 9.13D-01 1.78D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.83D-03 6.33D-03. 60 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 4.38D-07 6.30D-05. 14 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 3.44D-11 5.66D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 5.15D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.545 6.213 168.610 0.030 0.017 68.229 500.506 27.640 357.362 0.064 0.020 104.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.100S Mon Mar 5 23:53:27 2018 -100.71158 -14.04719 -14.02426 -14.01765 -14.01540 -10.00890 -10.00547 -9.98099 -9.97385 -9.95662 -9.91575 -9.90879 -9.90846 -9.89985 -9.89480 -9.88966 -9.19047 -7.01606 -7.00298 -7.00195 -0.93720 -0.89284 -0.85303 -0.82827 -0.77660 -0.77098 -0.71534 -0.69513 -0.67283 -0.62593 -0.61021 -0.59794 -0.54640 -0.54330 -0.50256 -0.49426 -0.48129 -0.47229 -0.45247 -0.43788 -0.42356 -0.40648 -0.40211 -0.38726 -0.37566 -0.37309 -0.36536 -0.35993 -0.33691 -0.32060 -0.31619 -0.30110 -0.30031 -0.28035 -0.26329 -0.25954 -0.25178 -0.25093 -0.21876 -0.20941 -0.19097 -0.07894 -0.07073 -0.03683 -0.02724 -0.01487 0.04040 0.05652 0.08168 0.09596 0.09991 0.10394 0.12689 0.13055 0.13391 0.14185 0.14977 0.15449 0.15821 0.17281 0.18044 0.18340 0.19646 0.20054 0.21467 0.23749 0.23800 0.24428 0.25299 0.25303 0.26053 0.26975 0.27654 0.28468 0.29349 0.31103 0.31420 0.31601 0.32307 0.32879 0.34981 0.35577 0.36016 0.36520 0.36549 0.37395 0.37872 0.39482 0.40829 0.40946 0.41253 0.41482 0.41585 0.42455 0.43506 0.46126 0.47156 0.49120 0.49158 0.50603 0.51827 0.51882 0.53399 0.55392 0.56144 0.58061 0.58601 0.59820 0.63051 0.63957 0.65212 0.66052 0.66652 0.67625 0.68637 0.71730 0.71943 0.72701 0.74859 0.76993 0.82317 0.83306 0.86927 0.87792 0.88123 0.91001 0.91630 0.92527 0.92581 0.94219 0.96830 0.99645 1.01580 1.03484 1.06802 1.07957 1.09493 1.11189 1.15267 1.15898 1.18316 1.20456 1.24855 1.30099 1.36056 1.37941 1.41797 1.47564 1.47919 1.55061 5.86925 5.89847 5.90393 8.80369 22.28778 22.34175 22.46482 22.53599 22.55766 22.57595 22.62988 22.66213 22.67481 22.70480 22.78757 31.47480 31.48942 31.50986 31.54783 217.70534 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 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.033506 -0.439236 -0.076729 -0.663267 0.041797 0.464837 0.485653 -0.479723 0.192953 -0.480502 -0.457325 -0.186591 0.129498 -0.813839 -0.257294 -0.354169 0.314811 0.355939 0.227430 0.233506 0.224022 0.233301 0.220571 0.233176 0.316168 0.316181 0.252339 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 N N N N C C C C C C C C C C C -0.033506 -0.083297 -0.076729 -0.030918 0.041797 0.464837 0.485653 -0.164912 0.192953 -0.253072 -0.223819 0.037430 0.129498 -0.126791 -0.257294 -0.101831 0.00000 -6.84510587e-01 -1.23872443e+00 6.45097175e-03 2.79545102e+02 6.21325899e+00 1.68609519e+02 2.99449806e-02 1.70671226e-02 6.82290920e+01 -183.2277 -12.0796 -2.0504 -0.0032 -0.0023 -0.0018 6.0147 14.1944 34.7418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -183.2217 12.2503 34.7385 50.7567 86.7878 119.3821 179.6291 198.0974 208.9873 244.0620 247.6483 267.2267 310.7235 364.7608 373.5406 442.8567 488.1794 503.7107 517.2967 563.7340 570.4172 599.1131 610.4408 689.0890 700.3525 731.0592 753.6061 765.9633 784.8661 788.5265 853.4912 889.1547 892.7428 934.1650 941.2603 958.2119 972.4430 985.9909 1011.6290 1051.0194 1100.4232 1109.1869 1155.0130 1160.1796 1172.8799 1181.8246 1256.3210 1284.9949 1303.8026 1324.9842 1374.6733 1383.3887 1394.4197 1402.3324 1443.9116 1464.4177 1468.7868 1477.1444 1488.6234 1546.1090 1566.8863 1602.1481 1619.2048 1636.4259 2979.5604 3059.0934 3086.7662 3115.2378 3130.7678 3156.0951 3167.5423 3173.2033 3369.0466 3440.8017 3548.3197 1.0414 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6.2971 6.4495 6.4582 6.4844 7.1875 7.2916 8.1345 33.0853 0.5745 0.3060 0.0179 0.7295 0.7538 3.2362 0.0014 3.1052 0.1866 3.8710 0.8759 3.3256 2.7772 9.8055 6.7860 9.1301 3.1661 1.1037 2.0374 0.1148 34.5596 0.9471 50.3141 26.0066 43.5327 4.0652 103.1333 20.6078 21.4252 108.2119 17.7920 20.8700 13.2839 13.0952 57.1105 0.3764 11.5734 19.3466 17.2745 7.7564 17.1953 75.3716 0.4981 6.3417 2.6446 20.2904 66.4927 2.6347 52.8751 63.1900 64.7573 23.9907 14.4643 60.7608 78.6084 13.3249 55.5757 19.6186 187.5666 868.0508 161.4535 41.8274 115.5140 32.3266 19.7296 22.8988 7.2557 18.8216 30.0228 15.3173 10.4939 91.3320 11.1193 18.2933 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 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