Gaussian 09 GINC-KIMIK2033 CBGUSER 000226068 EM64L-G09RevD.01 9-Dec-2017 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 175.55469999999997 0 1 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-460.inp" -scrdir="/scratch/" chk=000226068.chk nprocshared=4 mem=7GB #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 000226068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 12 11 6 7 9 8 9 7 12 11 12 10 13 14 8 11 15 16 17 18 19 1.7041 1.4779 1.3953 1.4285 1.4006 1.3411 1.3731 1.3507 1.3462 1.3869 1.5241 1.1145 1.1194 1.4531 1.4141 1.0829 1.0999 1.0979 1.0968 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 7 11 2 2 2 10 10 13 2 2 4 3 3 7 2 2 3 6 6 6 16 16 17 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 9 9 9 12 12 10 13 14 13 14 14 4 8 8 7 11 11 3 15 15 16 17 18 17 18 18 5 8 8 5 19 19 126.4115 127.2267 106.1816 105.8342 114.0034 118.8051 111.2533 108.5596 108.338 111.0022 110.3512 107.2043 130.3105 105.7241 123.9571 109.7109 134.2875 116.0014 112.5357 121.751 125.709 111.6412 110.8629 112.4927 107.0221 107.0772 107.466 118.7266 120.6704 120.603 126.6298 117.8231 115.5471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 6 6 9 9 6 6 7 7 9 9 8 8 12 12 7 7 12 12 11 11 2 2 2 13 13 13 14 14 14 2 2 4 4 3 3 7 7 2 2 2 2 2 2 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 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 7 7 12 12 11 11 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 10 13 14 10 13 14 4 8 4 8 3 15 3 15 7 11 2 15 2 8 5 19 1 8 4 19 16 17 18 16 17 18 16 17 18 3 11 3 11 1 5 1 5 98.8102 -138.7614 -22.6586 -75.6251 46.8032 162.9061 4.5595 -176.475 179.9482 -1.0864 176.5292 -4.1847 1.19 -179.5238 0.0108 179.8365 -0.7341 -179.9865 178.9465 0.1471 -0.0542 179.9272 -179.858 0.1196 -0.0784 179.9398 -60.3228 -179.5485 60.09 178.6704 59.4447 -60.9168 59.964 -59.2618 -179.6233 0.7037 -179.1575 179.7526 -0.1086 0.1262 -179.851 179.9437 -0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3798 LenP2D= 13317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00422 0.01101 0.01686 0.01717 0.01748 0.01988 0.02108 0.02208 0.03675 0.04130 0.04393 0.04860 0.05364 0.05571 0.05755 0.09373 0.12847 0.13235 0.14776 0.15568 0.16043 0.16225 0.16573 0.20608 0.22046 0.22901 0.23939 0.24915 0.25060 0.26473 0.28064 0.29859 0.31778 0.31979 0.32384 0.33367 0.33667 0.33965 0.34044 0.35593 0.36070 0.38180 0.40165 0.42361 0.45362 0.46446 0.49505 0.51561 0.52554 0.55275 RFO step: Lambda=-3.53249360D-09. 1 2 0.00026193 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.42279 2.79378 2.63464 2.65233 2.65270 2.54370 2.56664 2.57543 2.53766 2.59936 2.91316 2.08693 2.08578 2.72462 2.66898 2.05751 2.08427 2.08718 2.08634 2.06455 2.19627 2.23620 1.84967 1.81306 1.96637 2.07176 1.96046 1.87748 1.87418 1.93926 1.92349 1.88604 2.23787 1.84072 2.20457 1.93011 2.35765 1.99543 1.99120 2.12244 2.16953 1.92924 1.91565 1.94289 1.88782 1.89693 1.89001 2.06252 2.10223 2.11843 2.20982 2.04506 2.02830 1.39842 -2.74535 -0.71905 -1.68690 0.45251 2.47881 0.04659 -3.10172 -3.14104 -0.00617 3.10047 -0.04772 0.00632 3.14131 -0.00076 3.13839 -0.00341 -3.13821 3.13298 -0.00058 0.00160 -3.14048 -3.14099 0.00081 -0.00178 3.14030 -1.06257 3.13968 1.04744 3.11650 1.03557 -1.05668 1.02641 -1.05452 3.13642 0.00449 -3.13522 3.13953 -0.00017 0.00278 -3.13903 -3.14131 0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00040 -0.00040 -0.00036 -0.00044 -0.00044 -0.00040 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00011 0.00010 0.00010 0.00011 0.00010 0.00009 0.00009 0.00008 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00009 0.00004 -0.00006 -0.00007 -0.00008 0.00006 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00012 -0.00003 0.00007 -0.00008 -0.00008 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00006 0.00003 -0.00007 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00038 -0.00038 -0.00036 -0.00043 -0.00042 -0.00040 -0.00003 0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00011 0.00006 -0.00009 -0.00003 -0.00008 0.00006 0.00004 -0.00002 0.00010 0.00012 0.00012 0.00010 0.00012 0.00011 0.00009 0.00011 0.00011 -0.00005 -0.00002 -0.00001 0.00002 0.00011 -0.00004 0.00006 -0.00008 3.42271 2.79377 2.63467 2.65230 2.65270 2.54371 2.56661 2.57549 2.53769 2.59929 2.91317 2.08694 2.08576 2.72464 2.66897 2.05751 2.08428 2.08718 2.08633 2.06455 2.19623 2.23623 1.84967 1.81307 1.96634 2.07179 1.96046 1.87748 1.87418 1.93926 1.92347 1.88605 2.23786 1.84071 2.20459 1.93010 2.35766 1.99542 1.99120 2.12246 2.16950 1.92924 1.91564 1.94288 1.88781 1.89694 1.89003 2.06252 2.10226 2.11840 2.20982 2.04503 2.02833 1.39804 -2.74573 -0.71941 -1.68733 0.45209 2.47841 0.04655 -3.10171 -3.14104 -0.00612 3.10048 -0.04773 0.00629 3.14127 -0.00072 3.13839 -0.00342 -3.13820 3.13309 -0.00052 0.00150 -3.14052 -3.14108 0.00087 -0.00174 3.14027 -1.06247 3.13981 1.04755 3.11660 1.03569 -1.05656 1.02650 -1.05441 3.13652 0.00443 -3.13524 3.13952 -0.00016 0.00289 -3.13906 -3.14125 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000808 0.000262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.912234e-09 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 12 11 6 7 9 8 9 7 12 11 12 10 13 14 8 11 15 16 17 18 19 1.8113 1.4784 1.3942 1.4036 1.4037 1.3461 1.3582 1.3629 1.3429 1.3755 1.5416 1.1044 1.1037 1.4418 1.4124 1.0888 1.1029 1.1045 1.104 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 7 11 2 2 2 10 10 13 2 2 4 3 3 7 2 2 3 6 6 6 16 16 17 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 9 9 9 12 12 10 13 14 13 14 14 4 8 8 7 11 11 3 15 15 16 17 18 17 18 18 5 8 8 5 19 19 125.837 128.1246 105.9782 103.8808 112.6645 118.7029 112.3261 107.5714 107.3826 111.1112 110.2079 108.0621 128.2207 105.4656 126.3125 110.587 135.0834 114.3295 114.0871 121.6069 124.3048 110.5374 109.7588 111.3194 108.164 108.6858 108.2896 118.1739 120.4492 121.3769 126.6136 117.1734 116.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 6 6 9 9 6 6 7 7 9 9 8 8 12 12 7 7 12 12 11 11 2 2 2 13 13 13 14 14 14 2 2 4 4 3 3 7 2 2 2 2 2 2 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 6 7 7 7 7 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 7 7 12 12 11 11 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 10 13 14 10 13 14 4 8 4 8 3 15 3 15 7 11 2 15 2 8 5 19 1 8 4 19 16 17 18 16 17 18 16 17 18 3 11 3 11 1 5 1 80.1237 -157.2969 -41.1983 -96.6525 25.9269 142.0256 2.6692 -177.7157 -179.9684 -0.3532 177.6438 -2.7341 0.362 179.9841 -0.0437 179.8168 -0.1956 -179.806 179.5063 -0.0333 0.0916 -179.9365 -179.9656 0.0463 -0.102 179.9258 -60.881 179.8907 60.0137 178.5622 59.3338 -60.5431 58.8088 -60.4196 179.7035 0.2571 -179.6348 179.8819 -0.01 0.1592 -179.853 -179.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55469999999997 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.979605 0.000000 3.294032 2.303836 0.000000 4.546560 2.512153 3.645338 0.000000 2.630896 4.110524 3.760547 2.446124 0.000000 6.427907 1.477891 3.724952 3.165244 5.264472 0.000000 4.026354 1.395255 2.333695 1.373092 2.740444 2.564930 0.000000 2.713304 2.270970 1.400579 2.495207 2.397972 3.715020 1.453147 0.000000 4.575119 1.428526 1.341082 3.611474 4.520540 2.603705 2.257950 2.187493 0.000000 7.114696 2.477921 4.409966 3.980853 6.011997 1.524115 3.455213 4.494070 3.299679 0.000000 1.704108 3.583422 2.593663 2.843107 1.346241 4.952551 2.431651 1.414078 3.589599 5.700103 0.000000 3.920640 3.641634 4.108742 1.350735 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97476 1.00920 1.09991 0.89535 1.79166 1.79610 1.80076 0.22749 0.22701 0.22736 0.79063 0.84808 0.89915 0.67894 0.75888 0.91681 1.15925 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-0.2795 -0.3729 5.8918 -71.7174 -80.3173 -76.3811 -3.7274 -0.1281 -0.9546 4.4212 -4.1787 -0.2425 -3.7274 -0.1281 -0.9546 -115.3749 -32.9067 -10.2943 -23.2145 7.1002 -7.0742 -17.9089 -6.6284 -5.1475 2.1385 -2288.2397 -769.0693 -160.4052 -12.7057 -7.2652 -128.6882 -29.1677 -11.9104 -29.9351 -496.1476 -410.0865 -161.3470 -6.1728 -6.9359 -20.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55469999999997 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.057974 0.000000 3.372872 2.307377 0.000000 4.644964 2.476207 3.647896 0.000000 2.716762 4.083351 3.770176 2.446543 0.000000 6.503970 1.478404 3.732370 3.103315 5.220340 0.000000 4.100996 1.394191 2.339371 1.358207 2.710716 2.557931 0.000000 2.805042 2.257128 1.403748 2.498571 2.402724 3.699694 1.441806 0.000000 4.651709 1.403555 1.346067 3.564803 4.493988 2.591867 2.234066 2.165413 0.000000 7.158344 2.508719 4.549285 3.634136 5.764215 1.541575 3.324776 4.457628 3.493631 0.000000 1.811264 3.557862 2.602532 2.834534 1.342872 4.918263 2.398219 1.412362 3.569859 5.571656 0.000000 4.003717 3.616129 4.116036 1.362859 1.375520 4.441226 2.264653 2.738860 4.436307 4.910693 2.338721 0.000000 7.084536 2.095488 4.019532 4.101557 6.087579 1.104353 3.389425 4.313342 2.722138 2.196001 5.631983 5.411434 0.000000 6.784048 2.092589 4.349013 2.861312 5.164763 1.103746 2.735504 4.048445 3.363939 2.184080 5.094731 4.200495 1.787093 0.000000 5.527071 2.181106 2.156235 4.561465 5.578283 2.896937 3.271395 3.223516 1.088789 3.728496 4.609196 5.506250 2.619137 3.792109 0.000000 6.867053 2.786223 4.715290 3.105412 5.207001 2.187677 3.127650 4.322310 3.904273 1.102950 5.220106 4.265872 3.109211 2.523213 4.379187 0.000000 8.231549 3.453584 5.578050 4.457208 6.722008 2.178888 4.302630 5.504959 4.442321 1.104488 6.609922 5.757023 2.529462 2.522503 4.536507 1.787710 0.000000 7.158768 2.791959 4.410446 4.277104 6.120840 2.198391 3.713805 4.568903 3.367199 1.104043 5.742124 5.461863 2.560482 3.108593 3.415257 1.793226 1.790015 0.000000 4.816391 4.544832 5.207948 2.100221 2.100765 5.163865 3.262012 3.830627 5.477088 5.512687 3.304877 1.092513 6.174779 4.763607 6.531602 4.747171 6.241831 6.162180 0.000000 1.7080548 0.5452568 0.4313795 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3807 LenP2D= 13319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -949.112242870009 -949.094482743184 0.017760126826 -949.240328408228 -0.145845665045 -949.245549173122 -0.005220764894 -949.270941041209 -0.025391868087 -949.273200553909 -0.002259512700 -949.273327680656 -0.000127126747 -949.273362176771 -0.000034496115 -949.273363327514 -0.000001150743 -949.273428149221 -0.000064821706 -949.273428058417 0.000000090803 -949.273428222232 -0.000000163815 -949.273428316280 -0.000000094047 -949.273428318980 -0.000000002701 -949.273428319342 -0.000000000362 -949.273428319373 -0.000000000031 -949.273428319405 -0.000000000032 -949.273428319 17 9.458976915103e+02 -3.731562161621e+03 1.086414764952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31074506e+00 -1.09975142e-01 -1.46716259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.036480609 0.029447124 0.007040455 0.003326140 0.004905092 0.000248681 0.003102799 0.008508175 0.001701100 -0.016788676 0.008100602 -0.001128147 -0.003637696 -0.010316749 -0.001471662 -0.000757381 -0.004295396 -0.011293258 0.016127659 -0.001875838 0.000177921 -0.016979580 -0.004881783 -0.002225759 0.005615049 -0.022575711 -0.002880505 -0.004051796 -0.003315765 0.008304960 -0.034345060 -0.024325869 -0.006252233 0.012493918 0.002266046 0.001850614 0.003543610 -0.002492100 0.003552291 0.002244759 0.009300206 0.003655836 -0.002231936 0.002872387 -0.000221826 0.002763695 -0.002085479 0.000276743 -0.004146230 -0.001595853 -0.002046485 -0.000254018 0.005558975 0.000350294 -0.002505866 0.006801936 0.000360980 0.036480609 0.010642348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.280150935962 -949.280167387110 -0.000016451148 -949.280167323188 0.000000063922 -949.280167428136 -0.000000104948 -949.280167439534 -0.000000011398 -949.280167440987 -0.000000001453 -949.280167441099 -0.000000000111 -949.280167441120 -0.000000000021 -949.280167441133 -0.000000000014 -949.280167441 9 9.458286403496e+02 -3.726769169315e+03 1.084046445371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709223 -14.090391 -14.034857 -14.027995 -14.023531 -10.017695 -10.001556 -9.993291 -9.986962 -9.972558 -9.968405 -9.914123 -9.188034 -7.013945 -7.000664 -6.999043 -0.981022 -0.927962 -0.866336 -0.838583 -0.777868 -0.728777 -0.714536 -0.629722 -0.620189 -0.611834 -0.547677 -0.517935 -0.500322 -0.466144 -0.446554 -0.434909 -0.426207 -0.408689 -0.397125 -0.389559 -0.363517 -0.355578 -0.341430 -0.334158 -0.282123 -0.278294 -0.271678 -0.261977 -0.249455 -0.239569 -0.224051 -0.098058 -0.066565 -0.030256 -0.017973 0.062383 0.068200 0.074652 0.082210 0.085897 0.109041 0.124935 0.135658 0.141387 0.143950 0.163994 0.173215 0.179136 0.204206 0.208677 0.215387 0.227017 0.240192 0.246619 0.252163 0.260548 0.271879 0.279755 0.291382 0.305456 0.311882 0.318369 0.336259 0.342008 0.363689 0.377020 0.389055 0.400394 0.409843 0.417182 0.442615 0.457084 0.478356 0.512779 0.518686 0.552965 0.556165 0.582422 0.596234 0.604245 0.637177 0.645981 0.658967 0.681106 0.686739 0.714015 0.714787 0.747518 0.794278 0.803711 0.828964 0.858644 0.866482 0.907128 0.930890 0.941603 1.006245 1.035634 1.055708 1.074712 1.088948 1.098725 1.129295 1.165173 1.192010 1.257950 1.370762 1.400469 1.427975 1.489175 5.872713 5.896319 5.907492 8.828149 22.320838 22.426136 22.470078 22.486193 22.534301 22.595629 22.668967 31.449006 31.486605 31.500649 31.531557 217.731944 137.016828 22.044671 22.045904 22.045535 22.046931 15.956312 15.952985 15.955208 15.956333 15.959089 15.951945 15.957040 21.398371 20.478943 20.497083 20.498889 1.785420 1.865088 2.040513 2.111730 2.654822 1.817071 1.849193 1.756486 1.711957 1.661844 1.800587 1.437488 1.662131 1.527319 1.278472 1.399339 1.294035 1.438163 1.300237 1.931803 1.230168 1.216547 1.220776 1.365998 1.998509 2.032808 2.428606 1.606001 1.936987 1.782891 2.009264 1.805573 1.888289 1.971641 2.897642 1.264239 1.913150 1.571348 1.244673 1.879099 1.576402 1.459711 1.377034 1.179698 1.401714 1.586203 1.324471 1.333140 1.630975 1.151524 1.761414 1.386713 1.395612 1.641191 1.854018 1.492599 1.523335 1.369754 1.737518 2.004934 1.635209 1.867192 1.556807 1.951968 2.032592 2.393254 2.155527 2.321333 2.434142 1.709719 3.053076 1.591787 2.760380 3.119853 2.504323 2.133519 3.533637 2.199955 2.616081 2.117462 2.441610 2.146125 2.129342 2.538240 2.315734 2.834663 2.782204 2.383276 2.725865 2.765012 2.514440 2.922129 2.724100 2.697225 2.814088 2.544206 2.746129 2.689727 2.640205 2.623423 2.819097 2.992204 3.210228 3.024150 2.758593 2.864277 3.936944 4.057994 3.890333 4.212969 16.517179 16.514823 16.579767 34.868964 57.407186 57.402395 57.398547 57.406546 57.402463 57.380811 57.392168 80.072919 80.071241 80.068887 80.068767 561.951546 9.458286403496D+02 PT1220.900S Sat Dec 9 01:32:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N C C C C C C C H H H H H H H 0.090055 -0.163399 -0.035573 -0.008142 0.045440 -0.351617 0.142974 0.109765 -0.203344 -0.664995 -0.316781 -0.355732 0.224399 0.255726 0.275408 0.245328 0.231455 0.228952 0.250079 0.00000 -10.01769 -10.00156 -9.99329 -9.98696 -9.97256 -9.96841 -9.91412 -9.18803 -7.01394 -7.00066 -6.99904 -0.98102 -0.92796 -0.86634 -0.83858 -0.77787 -0.72878 -0.71454 -0.62972 -0.62019 -0.61183 -0.54768 -0.51794 -0.50032 -0.46614 -0.44655 -0.43491 -0.42621 -0.40869 -0.39712 -0.38956 -0.36352 -0.35558 -0.34143 -0.33416 -0.28212 -0.27829 -0.27168 -0.26198 -0.24946 -0.23957 -0.22405 -0.09806 -0.06656 -0.03026 -0.01797 0.06238 0.06820 0.07465 0.08221 0.08590 0.10904 0.12494 0.13566 0.14139 0.14395 0.16399 0.17321 0.17914 0.20421 0.20868 0.21539 0.22702 0.24019 0.24662 0.25216 0.26055 0.27188 0.27975 0.29138 0.30546 0.31188 0.31837 0.33626 0.34201 0.36369 0.37702 0.38905 0.40039 0.40984 0.41718 0.44262 0.45708 0.47836 0.51278 0.51869 0.55297 0.55617 0.58242 0.59623 0.60425 0.63718 0.64598 0.65897 0.68111 0.68674 0.71401 0.71479 0.74752 0.79428 0.80371 0.82896 0.85864 0.86648 0.90713 0.93089 0.94160 1.00624 1.03563 1.05571 1.07471 1.08895 1.09873 1.12929 1.16517 1.19201 1.25795 1.37076 1.40047 1.42797 1.48917 5.87271 5.89632 5.90749 8.82815 22.32084 22.42614 22.47008 22.48619 22.53430 22.59563 22.66897 31.44901 31.48661 31.50065 31.53156 217.73194 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70922 -14.09039 -14.03486 -14.02800 -14.02353 -10.01769 -10.00156 -9.99329 -9.98696 -9.97256 -9.96841 -9.91412 -9.18803 -7.01394 -7.00066 -6.99904 -0.98102 -0.92796 -0.86634 -0.83858 -0.77787 -0.72878 -0.71454 -0.62972 -0.62019 -0.61183 -0.54768 -0.51794 -0.50032 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-0.43437 -0.00887 0.06944 -0.64066 0.36966 0.26359 0.24824 0.93325 1.06121 0.59025 1.78254 0.57010 -0.14305 1.43262 -0.69130 0.41277 0.61627 0.43949 -0.50129 0.92024 -0.14250 -0.15004 -0.21060 -0.00369 0.97372 0.41309 0.39350 -0.04127 0.26118 -0.18757 1.38975 0.57031 0.08244 0.83253 -0.59420 1.13084 0.22648 -0.17724 0.25715 1.31470 -0.38212 0.46802 0.37046 -0.68400 -0.75244 -1.22915 -0.09815 -0.14851 -0.61448 0.51311 0.52006 -0.17677 0.18432 -0.12758 -0.89984 -2.50697 2.80833 -0.48599 -0.69032 -1.43285 0.53460 0.33642 -0.00072 0.00914 -0.02347 -0.10523 -0.16344 -0.04347 0.03596 -0.02117 -0.04762 -0.01937 0.04386 -0.05401 -0.07989 0.01507 -0.02850 -0.02269 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97507 1.00960 1.09858 0.90582 1.78949 1.79630 1.80120 0.22824 0.22753 0.22772 0.75559 0.84413 0.90005 0.69445 0.80964 0.94704 1.15923 0.83097 0.83355 0.70099 0.98415 0.98089 1.11502 0.08666 0.05426 0.40830 1.15987 0.83019 0.89608 0.77556 0.95423 1.06096 0.87553 -0.01103 0.21078 0.28171 1.15976 0.83030 0.88989 0.73623 1.05653 1.00657 0.86431 0.10279 0.07343 0.28876 1.15973 0.83037 0.88755 0.72358 1.11980 0.95326 0.86483 0.20510 -0.09350 0.28916 1.17431 0.81431 0.73728 0.63484 0.76463 0.94531 0.92669 0.07741 0.15147 0.11533 1.17429 0.81409 0.77024 0.26183 0.85769 0.90115 0.83415 0.02704 0.00765 0.20979 1.17427 0.81400 0.76055 0.33577 0.91640 0.85971 0.84611 -0.17071 0.10833 0.21867 1.17444 0.81417 0.78297 0.43405 0.90989 0.84688 0.80452 0.12508 0.11026 0.21083 1.17423 0.81440 0.72677 0.68098 0.92075 0.92990 0.86295 0.20334 0.21661 0.12442 1.17444 0.81405 0.75084 0.67406 0.85155 0.87916 0.79712 0.10069 0.03543 0.22230 1.17446 0.81423 0.78389 0.47883 0.83158 0.96306 0.76133 0.19199 0.15350 0.20630 0.51357 0.26726 0.50981 0.23816 0.51089 0.21661 0.50804 0.23937 0.50814 0.26425 0.50927 0.26672 0.51348 0.23088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N C C C C C C C H H H H H H H 0.021718 -0.154015 -0.033889 -0.008590 0.060121 -0.341595 0.142086 0.136895 -0.213092 -0.654365 -0.299638 -0.359174 0.219168 0.252031 0.272496 0.252587 0.227610 0.224008 0.255638 0.00000 -2.45297638e+00 -2.20185610e-01 -1.95314381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2348 -0.5597 -0.4964 6.2796 -73.4220 -80.1364 -76.3372 -4.9973 0.2892 -0.7630 3.2098 -3.5045 0.2947 -4.9973 0.2892 -0.7630 -117.5457 -38.9698 -9.3075 -25.8133 4.6441 -9.1248 -18.5206 -8.0129 -3.7177 2.8552 -2280.6066 -784.8452 -158.1211 -45.3470 -14.7909 -151.7957 2.2159 -19.7251 9.8066 -504.6860 -410.7978 -163.1181 3.1792 -3.5198 -28.8601 0 -949.2801674 4.016E-9 1.063E-5 2.3864362,-2.6055267,0.2190905,-3.7154045,0.2150132,-0.5672865 C01 [X(C7H7Cl1N4)] -2.4529764 -0.2201856 -0.1953144 @ -0.000011071 -0.000002910 -0.000001923 -0.000008671 0.000016018 0.000000223 0.000005312 -0.000004212 -0.000003809 -0.000022625 0.000013793 -0.000006401 -0.000022393 -0.000013835 -0.000003097 0.000003522 -0.000010521 -0.000000783 0.000012659 -0.000022958 -0.000000238 -0.000004106 0.000008605 0.000003020 -0.000011900 -0.000011496 -0.000005125 0.000000430 0.000001883 0.000006656 0.000016773 0.000023139 -0.000004302 0.000041860 0.000011099 0.000018127 -0.000003848 -0.000001678 -0.000004449 0.000002109 0.000000194 0.000004125 -0.000001032 -0.000000220 -0.000005745 0.000000787 -0.000001901 0.000002822 0.000001541 -0.000004671 0.000000986 -0.000000339 -0.000001788 -0.000003725 0.000000991 0.000001460 0.000003639 175.55469999999997 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226068 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55469999999997 0 1 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29220.inp" -scrdir="/scratch/" chk=000226068-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 000226068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000132 0.000041 0.018143 0.007370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.813897e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.6139021891 142 328 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55469999999997 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.057974 0.000000 3.372872 2.307377 0.000000 4.644964 2.476208 3.647896 0.000000 2.716762 4.083351 3.770176 2.446543 0.000000 6.503971 1.478404 3.732371 3.103315 5.220341 0.000000 4.100996 1.394191 2.339371 1.358207 2.710716 2.557932 0.000000 2.805042 2.257129 1.403748 2.498572 2.402724 3.699694 1.441806 0.000000 4.651709 1.403555 1.346067 3.564803 4.493988 2.591867 2.234065 2.165412 0.000000 7.158344 2.508718 4.549285 3.634136 5.764214 1.541575 3.324775 4.457627 3.493631 0.000000 1.811264 3.557862 2.602532 2.834533 1.342872 4.918263 2.398219 1.412361 3.569859 5.571655 0.000000 4.003718 3.616130 4.116037 1.362860 1.375520 4.441227 2.264654 2.738860 4.436307 4.910692 2.338721 0.000000 7.084536 2.095488 4.019533 4.101557 6.087579 1.104353 3.389425 4.313342 2.722138 2.196002 5.631983 5.411435 0.000000 6.784048 2.092589 4.349013 2.861312 5.164762 1.103747 2.735504 4.048446 3.363939 2.184080 5.094731 4.200495 1.787093 0.000000 5.527071 2.181107 2.156236 4.561466 5.578283 2.896938 3.271395 3.223517 1.088790 3.728497 4.609197 5.506251 2.619137 3.792110 0.000000 6.867052 2.786222 4.715290 3.105412 5.207000 2.187677 3.127649 4.322310 3.904273 1.102949 5.220106 4.265872 3.109211 2.523213 4.379187 0.000000 8.231550 3.453585 5.578052 4.457208 6.722008 2.178888 4.302630 5.504959 4.442322 1.104490 6.609922 5.757023 2.529463 2.522504 4.536507 1.787710 0.000000 7.158767 2.791958 4.410447 4.277104 6.120839 2.198390 3.713804 4.568903 3.367199 1.104042 5.742124 5.461863 2.560482 3.108593 3.415257 1.793226 1.790015 0.000000 4.816391 4.544833 5.207949 2.100221 2.100765 5.163866 3.262013 3.830627 5.477088 5.512687 3.304877 1.092513 6.174779 4.763607 6.531603 4.747171 6.241831 6.162180 0.000000 C7H7ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55469999999997 AuxInfo=1/0/N:10,6,12,9,8,11,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:19ClNN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s1s5s8;s4s5;s6;s6;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.7080546 0.5452568 0.4313795 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= 4095 NPrTT= 20775 LenC2= 3807 LenP2D= 13319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -949.126990952330 -949.096621921158 0.030369031172 -949.248120415150 -0.151498493992 -949.256279388089 -0.008158972939 -949.278379314923 -0.022099926834 -949.279924002537 -0.001544687613 -949.280030389180 -0.000106386643 -949.280063325557 -0.000032936376 -949.280065694237 -0.000002368680 -949.280173998363 -0.000108304126 -949.280173886305 0.000000112058 -949.280174077011 -0.000000190706 -949.280174195689 -0.000000118679 -949.280174212487 -0.000000016798 -949.280174213203 -0.000000000715 -949.280174213296 -0.000000000093 -949.280174213301 -0.000000000005 -949.280174213 17 9.458286616756e+02 -3.726769159671e+03 1.084046421593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 3.29D+02 1.29D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.41D+02 2.01D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.13D+00 2.21D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.69D-03 6.47D-03. 44 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 3.24D-07 5.92D-05. 10 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 2.58D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 5.58D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.478 -2.629 119.987 -5.589 -0.789 55.262 297.220 -2.090 263.412 -21.263 -4.023 84.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.200S Sat Dec 9 01:35:13 2017 -100.70922 -14.09039 -14.03486 -14.02799 -14.02353 -10.01770 -10.00156 -9.99329 -9.98696 -9.97256 -9.96841 -9.91412 -9.18803 -7.01394 -7.00066 -6.99904 -0.98102 -0.92797 -0.86634 -0.83858 -0.77787 -0.72878 -0.71453 -0.62972 -0.62019 -0.61183 -0.54768 -0.51794 -0.50032 -0.46614 -0.44656 -0.43491 -0.42621 -0.40869 -0.39712 -0.38956 -0.36352 -0.35558 -0.34143 -0.33416 -0.28213 -0.27829 -0.27168 -0.26198 -0.24946 -0.23957 -0.22405 -0.09806 -0.06657 -0.03026 -0.01798 0.06239 0.06820 0.07465 0.08221 0.08590 0.10904 0.12493 0.13566 0.14138 0.14395 0.16399 0.17322 0.17913 0.20420 0.20867 0.21538 0.22701 0.24019 0.24663 0.25216 0.26056 0.27187 0.27974 0.29140 0.30544 0.31186 0.31837 0.33622 0.34202 0.36369 0.37703 0.38905 0.40040 0.40983 0.41717 0.44261 0.45708 0.47836 0.51278 0.51869 0.55297 0.55616 0.58240 0.59622 0.60425 0.63719 0.64600 0.65896 0.68108 0.68673 0.71407 0.71481 0.74750 0.79429 0.80374 0.82901 0.85865 0.86649 0.90715 0.93090 0.94161 1.00624 1.03564 1.05571 1.07472 1.08895 1.09872 1.12927 1.16516 1.19201 1.25794 1.37075 1.40047 1.42794 1.48916 5.87270 5.89635 5.90749 8.82817 22.32083 22.42613 22.47008 22.48619 22.53430 22.59563 22.66896 31.44900 31.48661 31.50065 31.53156 217.73195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N C C C C C C C H H H H H H H 0.021753 -0.154011 -0.033855 -0.008631 0.060124 -0.341563 0.142133 0.136783 -0.213067 -0.654373 -0.299680 -0.359132 0.219166 0.252022 0.272496 0.252587 0.227607 0.224006 0.255635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N N C C C C C C C 0.021753 -0.154011 -0.033855 -0.008631 0.060124 0.129625 0.142133 0.136783 0.059429 0.049826 -0.299680 -0.103497 0.00000 2.46462871e+00 -8.25008305e-02 -1.47852802e-01 1.52477596e+02 -2.62917713e+00 1.19987217e+02 -5.58948739e+00 -7.89102035e-01 5.52624249e+01 -9.3935 0.0008 0.0016 0.0023 3.6067 5.9832 32.2574 63.5239 144.0627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7849 63.4880 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