Gaussian 09 GINC-KIMIK2020 CBGUSER 000290603 EM64L-G09RevD.01 12-Apr-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 159.55199999999996 0 1 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26456.inp" -scrdir="/scratch/" chk=000290603.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 000290603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 3 5 19 20 5 6 7 10 8 12 9 13 11 14 11 15 16 17 18 1.7275 1.3775 1.3052 1.023 1.0204 1.4875 1.4048 1.4038 1.4992 1.3964 1.09 1.3975 1.0904 1.3972 1.0895 1.3961 1.0896 1.1008 1.0982 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 19 5 5 6 2 2 4 4 4 8 4 4 9 6 6 11 7 7 11 5 5 5 16 16 17 1 1 8 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 19 20 20 6 7 7 4 10 10 8 12 12 9 13 13 11 14 14 11 15 15 16 17 18 17 18 18 8 9 9 121.6731 109.0425 117.6929 110.3701 119.5329 120.3029 120.1639 116.3221 126.9393 116.7383 120.136 119.9738 119.8874 120.1345 119.8832 119.9793 118.6957 120.6877 120.616 118.6917 120.6396 120.668 110.9591 111.748 112.4058 107.6849 107.1354 106.6306 118.882 118.9445 122.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 2 6 6 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 4 4 12 12 4 4 13 13 6 6 14 14 7 7 15 15 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 5 5 19 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 19 20 4 10 20 2 10 2 10 8 12 8 12 9 13 9 13 16 17 18 16 17 18 11 14 11 14 11 15 11 15 1 9 1 9 1 8 1 8 -164.0349 -37.3775 -173.739 6.4704 130.7372 122.5404 -57.647 -57.6461 122.1665 179.1718 -1.4454 -0.6419 178.7408 -179.055 1.5668 0.7573 -178.6209 -63.8468 56.3544 176.2065 116.3634 -123.4354 -3.5833 0.071 179.8112 -179.3123 0.4279 -0.2974 179.9846 179.0802 -0.6378 -179.6937 0.3974 0.5659 -179.343 179.807 -0.2841 -0.4751 179.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3620 LenP2D= 12589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.45D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00210 0.00366 0.01297 0.01708 0.01905 0.02069 0.02082 0.02094 0.02116 0.02133 0.02133 0.02146 0.02161 0.05930 0.06861 0.07216 0.14027 0.15897 0.15990 0.16005 0.16016 0.16054 0.16143 0.16550 0.17764 0.21606 0.22029 0.23940 0.24347 0.24991 0.25630 0.26749 0.28025 0.32454 0.33694 0.33908 0.34093 0.34583 0.34727 0.34863 0.34992 0.37011 0.38397 0.41798 0.42653 0.43736 0.44541 0.45255 0.46234 0.46434 0.47478 0.51361 0.68364 RFO step: Lambda=-1.13428670D-08. 1 2 3 0.00094645 0.00000103 0.00000000 0.00000100 0.00000011 0.00000011 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 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 3.45296 2.58423 2.51481 1.91627 1.93341 2.80602 2.68981 2.69956 2.87270 2.67078 2.06820 2.65768 2.06622 2.65536 2.06701 2.66659 2.06757 2.09695 2.09743 2.07638 2.08559 2.01664 2.16909 2.09622 2.13308 2.09745 2.05263 2.02884 2.12159 2.13275 2.12063 2.10764 2.05480 2.12173 2.06368 2.09777 2.07610 2.10441 2.10267 2.07610 2.10618 2.10089 1.94848 1.93137 1.96396 1.87491 1.87772 1.86289 2.08183 2.08220 2.11916 3.13115 0.04300 -3.13594 0.00764 -3.09055 2.97739 -0.16620 -0.15778 2.98181 -3.13941 -0.01445 -0.00408 3.12088 3.13913 -0.00202 0.00367 -3.13749 -1.17896 0.90838 2.99075 1.96474 -2.23111 -0.14874 0.00063 3.13856 -3.12481 0.01312 0.00018 3.13687 3.14133 -0.00517 -3.13735 0.00344 0.00790 -3.13449 3.13695 -0.00384 0.00025 -3.14055 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00011 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00010 -0.00003 0.00011 -0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00009 0.00004 0.00012 -0.00007 -0.00005 -0.00001 0.00006 0.00004 0.00042 0.00031 0.00017 0.00037 -0.00048 -0.00034 -0.00041 -0.00027 0.00001 -0.00007 -0.00006 -0.00014 0.00000 -0.00001 0.00007 0.00006 -0.00185 -0.00179 -0.00195 -0.00199 -0.00194 -0.00210 0.00002 0.00000 0.00009 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00003 0.00007 -0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00006 0.00005 0.00002 -0.00007 -0.00006 -0.00003 -0.00002 0.00005 0.00012 0.00052 -0.00003 0.00000 0.00038 0.00008 0.00005 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00005 -0.00005 -0.00002 -0.00055 -0.00049 -0.00049 -0.00052 -0.00045 -0.00046 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00018 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 0.00003 -0.00001 -0.00011 0.00000 0.00008 -0.00009 0.00004 0.00004 -0.00002 0.00013 -0.00011 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00001 -0.00007 -0.00001 0.00008 0.00003 0.00004 -0.00004 0.00006 0.00004 -0.00013 -0.00008 -0.00002 0.00011 0.00016 0.00094 0.00028 0.00017 0.00075 -0.00040 -0.00029 -0.00040 -0.00029 -0.00002 -0.00008 -0.00002 -0.00008 0.00002 0.00004 0.00002 0.00004 -0.00240 -0.00228 -0.00244 -0.00251 -0.00240 -0.00256 0.00000 0.00000 0.00006 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00005 3.45313 2.58427 2.51479 1.91627 1.93340 2.80604 2.68979 2.69954 2.87267 2.67078 2.06820 2.65771 2.06622 2.65535 2.06699 2.66654 2.06755 2.09693 2.09741 2.07641 2.08558 2.01653 2.16909 2.09629 2.13300 2.09750 2.05267 2.02882 2.12173 2.13264 2.12061 2.10762 2.05483 2.12173 2.06369 2.09776 2.07604 2.10446 2.10268 2.07603 2.10617 2.10097 1.94851 1.93140 1.96392 1.87497 1.87776 1.86276 2.08174 2.08218 2.11926 3.13131 0.04395 -3.13567 0.00780 -3.08980 2.97699 -0.16649 -0.15818 2.98152 -3.13943 -0.01453 -0.00409 3.12080 3.13915 -0.00198 0.00369 -3.13745 -1.18136 0.90610 2.98831 1.96223 -2.23350 -0.15130 0.00062 3.13856 -3.12476 0.01318 0.00018 3.13690 3.14131 -0.00516 -3.13736 0.00347 0.00789 -3.13448 3.13696 -0.00386 0.00023 -3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005391 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458010e-08 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 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 3 5 19 20 5 6 7 10 8 12 9 13 11 14 11 15 16 17 18 1.8272 1.3675 1.3308 1.014 1.0231 1.4849 1.4234 1.4285 1.5202 1.4133 1.0944 1.4064 1.0934 1.4052 1.0938 1.4111 1.0941 1.1097 1.1099 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 19 5 5 6 2 2 4 4 4 8 4 4 9 6 6 11 7 7 11 5 5 5 16 16 17 1 1 8 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 19 20 20 6 7 7 4 10 10 8 12 12 9 13 13 11 14 14 11 15 15 16 17 18 17 18 18 8 9 9 119.4957 115.5452 124.28 120.1043 122.2167 120.1752 117.6072 116.2438 121.5583 122.1978 121.5033 120.7587 117.7314 121.5664 118.2404 120.1932 118.9517 120.574 120.474 118.952 120.6752 120.3722 111.6398 110.6591 112.5265 107.4244 107.5854 106.7356 119.2799 119.3014 121.4187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 3 3 2 6 6 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 4 4 12 12 4 4 13 13 6 6 14 14 7 7 15 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 5 5 19 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 19 20 4 10 20 2 10 2 10 8 12 8 12 9 13 9 13 16 17 18 16 17 18 11 14 11 14 11 15 11 15 1 9 1 9 1 8 1 179.4018 2.464 -179.6763 0.4375 -177.0754 170.592 -9.5226 -9.0402 170.8452 -179.8747 -0.828 -0.2335 178.8132 179.859 -0.1159 0.2101 -179.7647 -67.5495 52.0464 171.3574 112.5711 -127.8329 -8.522 0.036 179.8263 -179.0386 0.7517 0.0103 179.7296 179.9847 -0.2961 -179.757 0.1973 0.4525 -179.5932 179.7342 -0.2201 0.0141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.55199999999996 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.681791 0.000000 8.049796 1.377484 0.000000 4.500025 2.374466 3.672220 0.000000 5.987436 1.305178 2.342854 1.487547 0.000000 3.989423 3.465791 4.653935 1.404845 2.499317 0.000000 3.990269 3.003095 4.346368 1.403849 2.508182 2.434407 0.000000 2.695898 4.664116 5.934533 2.427572 3.784154 1.396352 2.811328 0.000000 2.695890 4.331307 5.696900 2.427652 3.790886 2.811372 1.397462 2.445089 0.000000 6.781335 2.510587 2.932609 2.543076 1.499222 3.111854 3.637157 4.424899 4.810705 0.000000 1.727504 4.987054 6.348059 2.772535 4.259991 2.403192 2.403200 1.397153 1.396110 5.102936 0.000000 4.853100 3.685109 4.651868 2.166029 2.705539 1.089979 3.421139 2.157467 3.901270 2.952860 3.394865 0.000000 4.855405 2.873734 4.088161 2.164543 2.719080 3.421093 1.090437 3.901645 2.159826 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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 H 1S 2S 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 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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|20 H 1S|2S 0.74381 1.22406 0.97423 1.01013 1.08555 0.92505 1.78332 1.80327 1.80252 0.22828 0.22708 0.22755 0.68313 0.93245 0.91832 0.52952 0.95681 0.96583 1.15984 0.83024 0.89793 0.73222 0.87330 1.06534 0.94906 -0.03191 0.28525 0.26694 1.15935 0.83108 0.84940 0.76602 0.87979 1.07144 1.11333 0.14271 0.31434 0.39035 1.17435 0.81390 0.75872 0.40750 0.90973 0.90188 0.79931 -0.12978 -0.15687 0.12511 1.17431 0.81407 0.75972 0.36439 0.90195 0.85022 0.83686 0.00457 0.13834 0.18145 1.17436 0.81401 0.75303 0.53971 0.92212 0.91039 0.79538 0.05760 0.18696 0.22188 1.17438 0.81398 0.75572 0.53514 0.92509 0.90539 0.78995 0.09154 0.15950 0.23089 1.17435 0.81407 0.75280 0.49842 0.93005 0.89764 0.80460 0.04048 0.09345 0.20688 1.17435 0.81406 0.75306 0.50022 0.92739 0.90338 0.80097 0.01663 0.12044 0.19664 1.17416 0.81431 0.72518 0.69908 0.93570 0.90015 0.91491 0.23857 0.18229 0.21097 1.17438 0.81399 0.75565 0.59815 0.78921 0.94522 0.86261 -0.06211 0.05970 0.20671 0.51807 0.23801 0.51579 0.23007 0.51458 0.23131 0.51457 0.23124 0.50706 0.24582 0.51007 0.26249 0.50979 0.23059 0.50234 0.19292 0.50530 0.22763 -3.5129 0.5831 1.9377 4.0540 -65.4305 -64.9592 -74.4600 2.5465 -5.7092 -2.9136 2.8527 3.3241 -6.1768 2.5465 -5.7092 -2.9136 -159.8462 -6.4906 7.1200 -26.5639 -20.2638 18.6136 -19.5055 -0.9772 -0.0331 -7.9481 -2790.7281 -401.1788 -199.6947 140.4413 -51.7895 37.9283 -11.7139 -1.5223 5.1907 -510.4856 -550.6463 -96.7367 9.3133 13.4995 12.3208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.827937 0.000000 8.188990 1.367517 0.000000 4.664560 2.392369 3.666087 0.000000 6.149257 1.330778 2.330905 1.484882 0.000000 4.112122 3.705701 4.868547 1.423385 2.546463 0.000000 4.110037 2.798250 4.161855 1.428544 2.525481 2.439533 0.000000 2.797260 4.863097 6.121795 2.475054 3.844635 1.413314 2.824568 0.000000 2.802447 4.202388 5.566395 2.474290 3.825548 2.825082 1.406385 2.456198 0.000000 7.092311 2.489867 2.801679 2.630843 1.520170 3.061818 3.923595 4.472880 5.100687 0.000000 1.827226 5.041271 6.392930 2.837343 4.322064 2.427877 2.427028 1.405157 1.411099 5.303319 0.000000 4.950067 4.092962 5.050918 2.194820 2.792688 1.094443 3.444446 2.152856 3.918997 2.723243 3.406848 0.000000 4.974964 2.435986 3.704112 2.171271 2.711279 3.425995 1.093399 3.917922 2.172590 4.219583 3.423121 4.347048 0.000000 2.926883 5.838495 7.043203 3.465312 4.727649 2.183239 3.918363 1.093814 3.445979 5.111340 2.174821 2.479136 5.011723 0.000000 2.931407 4.850145 6.177857 3.466237 4.702857 3.919172 2.178311 3.444634 1.094111 6.065318 2.179339 5.012997 2.514465 4.345499 0.000000 7.721510 2.889915 2.915454 3.322541 2.187784 3.692033 4.583783 5.082482 5.762179 1.109659 5.949771 3.245010 4.829354 5.659492 6.717009 0.000000 7.867537 2.778268 2.708620 3.400628 2.175633 3.936799 4.557336 5.314395 5.787011 1.109915 6.083209 3.619147 4.697037 5.956885 6.692487 1.789097 0.000000 6.726607 3.398328 3.878876 2.748120 2.190447 2.645813 4.152282 3.987123 5.115306 1.098774 5.029979 2.001592 4.686225 4.439763 6.156221 1.781963 1.772446 0.000000 8.749233 2.023452 1.014044 4.415780 3.217108 5.707111 4.652669 6.884656 6.027312 3.815342 7.001002 5.982896 3.985401 7.854456 6.492850 3.875813 3.669565 4.889599 0.000000 8.733815 2.119660 1.023119 4.088014 2.618108 5.096853 4.845670 6.445260 6.241139 2.485254 6.910864 5.059411 4.546338 7.271353 6.952636 2.415837 2.194505 3.566574 1.765167 0.000000 3.1054511 0.4005226 0.3561018 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3609 LenP2D= 12521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -878.919441983586 -878.973578021108 -0.054136037522 -879.091478910993 -0.117900889885 -879.084871416609 0.006607494383 -879.114131647866 -0.029260231257 -879.117854328250 -0.003722680383 -879.118003314986 -0.000148986736 -879.118020936849 -0.000017621863 -879.118022453793 -0.000001516944 -879.118076250474 -0.000053796681 -879.118076368097 -0.000000117623 -879.118076326695 0.000000041402 -879.118076420267 -0.000000093572 -879.118076423863 -0.000000003595 -879.118076424185 -0.000000000322 -879.118076424207 -0.000000000022 -879.118076424227 -0.000000000020 -879.118076424 17 8.763029067034e+02 -3.330620007459e+03 9.441287811866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38206943e+00 2.29414284e-01 7.62342711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.046153800 -0.002720765 -0.001389734 0.011283172 -0.009439437 -0.013512419 -0.009241096 -0.012813503 0.007158788 -0.013850743 -0.003090073 0.000056530 0.011208704 0.002042117 0.004374794 -0.001586894 0.005352858 0.001329995 -0.001856200 -0.006003224 0.000726794 0.001535979 0.006694726 -0.003288259 0.000368029 -0.006921572 0.002317839 -0.005701992 0.010780458 -0.000536183 -0.021656881 0.001426384 0.000651847 -0.001552631 0.003147729 -0.001217381 -0.002287404 -0.001221596 0.000805749 0.002492718 0.001742294 -0.001318805 0.002387820 -0.002061498 0.001059736 -0.005506893 0.003171190 -0.002073340 -0.006113763 -0.001975911 0.004484531 0.002510512 -0.001268041 -0.000195614 -0.001408369 0.000764047 -0.006125683 -0.007177868 0.012393817 0.006690815 0.046153800 0.008604052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.136122257388 -879.136134537066 -0.000012279678 -879.136134540721 -0.000000003655 -879.136134545592 -0.000000004871 -879.136134556312 -0.000000010720 -879.136134556686 -0.000000000374 -879.136134556710 -0.000000000024 -879.136134556704 0.000000000005 -879.136134557 8 8.757378321468e+02 -3.312219174981e+03 9.353228130400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 O O O O O O O O O O O O O O O O O O O O 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 -100.694244 -14.037802 -14.032495 -9.958196 -9.937794 -9.920731 -9.914069 -9.912250 -9.911459 -9.908297 -9.904161 -9.173278 -6.998921 -6.985376 -6.985044 -0.921422 -0.801789 -0.769230 -0.739119 -0.683867 -0.668246 -0.656713 -0.564782 -0.552376 -0.523824 -0.499101 -0.456367 -0.436326 -0.409538 -0.398034 -0.394274 -0.389951 -0.378291 -0.350457 -0.344283 -0.330863 -0.319229 -0.309654 -0.285821 -0.260625 -0.231886 -0.230959 -0.226128 -0.176223 -0.064579 -0.040909 -0.006006 0.008362 0.041957 0.090538 0.103272 0.105628 0.120701 0.124671 0.138894 0.151082 0.154438 0.164164 0.171720 0.190683 0.199033 0.217757 0.234368 0.251982 0.254486 0.282130 0.301002 0.308717 0.318840 0.327294 0.339212 0.341288 0.347261 0.366652 0.372029 0.394604 0.395646 0.402885 0.414294 0.417552 0.424827 0.431132 0.440670 0.479190 0.483566 0.499357 0.507811 0.513917 0.524540 0.559617 0.614127 0.617913 0.625469 0.641517 0.660605 0.694782 0.699174 0.718734 0.749418 0.790657 0.808302 0.859563 0.887867 0.900561 0.946252 0.957900 0.972450 0.996523 1.044456 1.052170 1.089189 1.099519 1.105075 1.117597 1.199719 1.225086 1.253588 1.294669 1.377703 1.421562 1.456909 5.883251 5.914601 5.918140 8.812586 22.290908 22.503121 22.570976 22.583357 22.618749 22.689072 22.700221 22.778719 31.378708 31.507218 217.713805 137.016907 22.048590 22.047507 15.956652 15.955820 15.954959 15.954766 15.954724 15.954741 15.955795 15.954529 21.398063 20.479195 20.497425 20.497457 2.025300 1.855225 2.051637 2.157300 1.592213 1.844787 1.693369 1.725596 1.508661 1.557418 1.254932 1.476817 1.480412 1.442410 1.149924 1.260676 1.473236 1.245602 1.353399 1.100406 1.403937 1.725824 1.405396 1.680923 2.367589 1.672340 1.197615 1.875596 1.663245 1.721572 1.389719 2.645988 1.741808 1.396541 1.294336 1.633498 1.230714 1.182033 1.357370 1.263412 1.568461 1.385319 1.211593 1.376153 1.281814 1.264215 1.090112 1.468797 1.503193 1.379882 1.293426 1.345033 1.580464 1.526783 1.404391 1.745910 1.442212 1.759085 1.669865 1.699241 1.794731 2.029591 1.974195 1.636774 1.924429 2.196110 1.632990 2.449548 2.698492 1.750969 2.147270 2.376074 1.691974 2.624372 2.612995 2.053669 3.167777 2.172585 2.786372 2.268130 3.141463 2.567638 2.451936 2.672412 2.579220 2.857594 2.605397 2.889210 3.028209 2.951618 2.948536 3.048689 3.064975 3.057269 2.602957 2.952354 2.712107 3.464490 2.533940 2.699565 3.013535 2.934636 2.712528 2.785605 3.813667 3.037469 16.519869 16.515757 16.581572 34.858179 57.410796 57.413615 57.407806 57.405701 57.392408 57.387760 57.396996 57.380869 80.086488 80.055153 561.915667 8.757378321468D+02 PT1396.200S 2018-04-12T05:13:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N C C C C C C C C H H H H H H H H H -0.020893 -0.028208 -0.517815 0.396162 -0.025875 -0.375448 -0.381579 -0.212733 -0.207148 -0.795316 -0.143489 0.243927 0.254139 0.254111 0.254187 0.247123 0.227439 0.259615 0.304741 0.267061 0.00000 -9.92073 -9.91407 -9.91225 -9.91146 -9.90830 -9.90416 -9.17328 -6.99892 -6.98538 -6.98504 -0.92142 -0.80179 -0.76923 -0.73912 -0.68387 -0.66825 -0.65671 -0.56478 -0.55238 -0.52382 -0.49910 -0.45637 -0.43633 -0.40954 -0.39803 -0.39427 -0.38995 -0.37829 -0.35046 -0.34428 -0.33086 -0.31923 -0.30965 -0.28582 -0.26062 -0.23189 -0.23096 -0.22613 -0.17622 -0.06458 -0.04091 -0.00601 0.00836 0.04196 0.09054 0.10327 0.10563 0.12070 0.12467 0.13889 0.15108 0.15444 0.16416 0.17172 0.19068 0.19903 0.21776 0.23437 0.25198 0.25449 0.28213 0.30100 0.30872 0.31884 0.32729 0.33921 0.34129 0.34726 0.36665 0.37203 0.39460 0.39565 0.40288 0.41429 0.41755 0.42483 0.43113 0.44067 0.47919 0.48357 0.49936 0.50781 0.51392 0.52454 0.55962 0.61413 0.61791 0.62547 0.64152 0.66060 0.69478 0.69917 0.71873 0.74942 0.79066 0.80830 0.85956 0.88787 0.90056 0.94625 0.95790 0.97245 0.99652 1.04446 1.05217 1.08919 1.09952 1.10507 1.11760 1.19972 1.22509 1.25359 1.29467 1.37770 1.42156 1.45691 5.88325 5.91460 5.91814 8.81259 22.29091 22.50312 22.57098 22.58336 22.61875 22.68907 22.70022 22.77872 31.37871 31.50722 217.71381 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69424 -14.03780 -14.03249 -9.95820 -9.93779 -9.92073 -9.91407 -9.91225 -9.91146 -9.90830 -9.90416 -9.17328 -6.99892 -6.98538 -6.98504 -0.92142 -0.80179 -0.76923 -0.73912 -0.68387 -0.66825 -0.65671 -0.56478 -0.55238 -0.52382 -0.49910 -0.45637 -0.43633 -0.40954 -0.39803 -0.39427 -0.38995 -0.37829 -0.35046 -0.34428 -0.33086 -0.31923 -0.30965 -0.28582 -0.26062 -0.23189 -0.23096 -0.22613 -0.17622 -0.06458 -0.04091 -0.00601 0.00836 0.04196 0.09054 0.10327 0.10563 0.12070 0.12467 0.13889 0.15108 0.15444 0.16416 0.17172 0.19068 0.19903 0.21776 0.23437 0.25198 0.25449 0.28213 0.30100 0.30872 0.31884 0.32729 0.33921 0.34129 0.34726 0.36665 0.37203 0.39460 0.39565 0.40288 0.41429 0.41755 0.42483 0.43113 0.44067 0.47919 0.48357 0.49936 0.50781 0.51392 0.52454 0.55962 0.61413 0.61791 0.62547 0.64152 0.66060 0.69478 0.69917 0.71873 0.74942 0.79066 0.80830 0.85956 0.88787 0.90056 0.94625 0.95790 0.97245 0.99652 1.04446 1.05217 1.08919 1.09952 1.10507 1.11760 1.19972 1.22509 1.25359 1.29467 1.37770 1.42156 1.45691 5.88325 5.91460 5.91814 8.81259 22.29091 22.50312 22.57098 22.58336 22.61875 22.68907 22.70022 22.77872 31.37871 31.50722 217.71381 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00131 0.00000 0.00000 0.00002 0.01700 0.01759 0.01919 -0.00284 -0.00993 -0.01077 0.00728 0.00395 -0.00391 0.00048 -0.00519 0.00633 0.00284 0.00064 -0.00183 0.00487 -0.00161 -0.00259 0.00048 0.00004 -0.00168 0.00007 -0.00001 -0.00002 0.00001 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0.27284 1.15910 0.83148 0.82508 0.72131 0.89317 1.00104 1.22475 0.15510 0.23333 0.55174 1.17439 0.81390 0.75595 0.45776 0.90066 0.91953 0.77274 -0.10792 -0.26991 0.21559 1.17432 0.81413 0.75730 0.36696 0.89702 0.84766 0.83210 -0.04545 0.04954 0.23059 1.17437 0.81403 0.75008 0.55484 0.91166 0.93157 0.77125 0.07176 0.14348 0.25569 1.17438 0.81403 0.75396 0.55227 0.92207 0.93706 0.75023 0.07565 0.14837 0.22752 1.17438 0.81408 0.75229 0.51821 0.92244 0.92090 0.77508 0.05359 0.06211 0.23585 1.17438 0.81407 0.75211 0.52633 0.91917 0.92767 0.77062 0.00071 0.10081 0.23733 1.17417 0.81434 0.72003 0.72104 0.92349 0.89660 0.91873 0.23442 0.19517 0.20757 1.17451 0.81400 0.75129 0.63438 0.74252 0.95406 0.83371 -0.04456 -0.01202 0.25201 0.51766 0.26817 0.51127 0.21249 0.51238 0.23728 0.51216 0.23685 0.50509 0.25522 0.50599 0.26589 0.51190 0.24010 0.49620 0.17857 0.49462 0.19979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N C C C C C C C C H H H H H H H H H -0.071364 -0.022147 -0.596095 0.367303 0.075826 -0.378748 -0.355547 -0.228936 -0.223209 -0.805574 -0.099891 0.214172 0.276237 0.250345 0.250991 0.239694 0.228124 0.247996 0.325234 0.305591 0.00000 -1.99907137e+00 4.95323551e-01 8.53111074e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0811 1.2590 0.2168 5.2393 -62.6551 -63.7839 -76.3679 0.3516 -0.5095 -0.2962 4.9472 3.8184 -8.7656 0.3516 -0.5095 -0.2962 -208.8857 0.5519 -11.1089 -28.7261 -5.4767 -0.8647 -26.7057 2.7724 -3.4187 -1.9672 -2872.2628 -475.7232 -98.0918 113.6611 49.0435 53.4729 -4.9697 58.5993 -0.1759 -542.4465 -568.5482 -111.4653 0.0198 19.4922 2.3070 0 -879.1361346 8.55E-9 1.706E-5 3.6781351,2.8388543,-6.5169895,0.2613955,-0.3788052,-0.220202 C01 [X(C8H9Cl1N2)] -1.9990714 0.4953236 0.0853111 @ 0.000041991 0.000002105 -0.000004407 0.000010867 -0.000007570 0.000003438 -0.000009080 0.000019367 0.000008035 0.000019850 -0.000000741 -0.000008698 -0.000030690 0.000012748 -0.000001601 -0.000017019 -0.000007013 -0.000001195 -0.000005917 0.000007621 0.000002790 0.000028560 0.000010053 -0.000006478 0.000042385 -0.000001677 0.000001959 0.000004137 -0.000026536 0.000002620 -0.000093003 -0.000004225 0.000004848 0.000002380 -0.000002486 -0.000003905 0.000001397 0.000001056 0.000003000 -0.000003675 -0.000004430 -0.000003286 -0.000006246 0.000004849 0.000000869 0.000008457 -0.000006312 -0.000001030 0.000005085 0.000008205 -0.000003057 -0.000011278 0.000007481 0.000002010 0.000008805 -0.000009500 0.000005921 0.000002992 -0.000002996 -0.000001834 159.55199999999996 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290603 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.55199999999996 0 1 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27241.inp" -scrdir="/scratch/" chk=000290603-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 000290603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000024 0.019132 0.004486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.690894e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.0224031160 136 312 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.827936 0.000000 8.188990 1.367517 0.000000 4.664560 2.392369 3.666087 0.000000 6.149256 1.330778 2.330906 1.484882 0.000000 4.112122 3.705700 4.868547 1.423385 2.546462 0.000000 4.110037 2.798250 4.161855 1.428544 2.525481 2.439532 0.000000 2.797260 4.863098 6.121796 2.475054 3.844635 1.413314 2.824569 0.000000 2.802447 4.202388 5.566395 2.474291 3.825549 2.825082 1.406385 2.456198 0.000000 7.092311 2.489866 2.801680 2.630843 1.520170 3.061817 3.923595 4.472880 5.100687 0.000000 1.827225 5.041271 6.392931 2.837343 4.322063 2.427877 2.427028 1.405157 1.411100 5.303319 0.000000 4.950067 4.092961 5.050919 2.194820 2.792688 1.094443 3.444446 2.152856 3.918997 2.723243 3.406848 0.000000 4.974963 2.435987 3.704112 2.171271 2.711279 3.425995 1.093398 3.917922 2.172590 4.219583 3.423121 4.347047 0.000000 2.926883 5.838495 7.043203 3.465311 4.727649 2.183239 3.918363 1.093813 3.445979 5.111340 2.174821 2.479135 5.011722 0.000000 2.931407 4.850144 6.177856 3.466237 4.702857 3.919171 2.178310 3.444634 1.094110 6.065318 2.179338 5.012996 2.514464 4.345499 0.000000 7.721510 2.889914 2.915455 3.322542 2.187784 3.692033 4.583784 5.082482 5.762180 1.109660 5.949772 3.245010 4.829355 5.659492 6.717009 0.000000 7.867536 2.778267 2.708620 3.400627 2.175632 3.936798 4.557335 5.314394 5.787011 1.109914 6.083209 3.619147 4.697036 5.956885 6.692486 1.789097 0.000000 6.726606 3.398327 3.878876 2.748120 2.190447 2.645813 4.152282 3.987123 5.115306 1.098774 5.029979 2.001592 4.686225 4.439763 6.156220 1.781964 1.772445 0.000000 8.749233 2.023453 1.014044 4.415781 3.217108 5.707110 4.652669 6.884656 6.027313 3.815343 7.001003 5.982896 3.985402 7.854456 6.492850 3.875813 3.669564 4.889599 0.000000 8.733815 2.119660 1.023119 4.088015 2.618109 5.096853 4.845670 6.445260 6.241140 2.485255 6.910864 5.059412 4.546338 7.271353 6.952636 2.415837 2.194505 3.566574 1.765167 0.000000 C8H9ClN2 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 0 159.55199999999996 AuxInfo=1/0/N:10,6,7,8,9,5,4,11,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20ClN2NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s5;s1s8s9;s6;s7;s8;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 3.1054508 0.4005226 0.3561018 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= 3916 NPrTT= 19563 LenC2= 3609 LenP2D= 12521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -878.954571793453 -878.998060199968 -0.043488406515 -879.100147258279 -0.102087058311 -878.793189144455 0.306958113824 -879.096125820235 -0.302936675780 -879.135983662701 -0.039857842466 -879.136025545823 -0.000041883122 -879.136079286789 -0.000053740966 -879.136088029498 -0.000008742709 -879.136089222473 -0.000001192975 -879.136136933707 -0.000047711234 -879.136137125028 -0.000000191320 -879.136136994355 0.000000130673 -879.136137151261 -0.000000156906 -879.136137159558 -0.000000008297 -879.136137159728 -0.000000000170 -879.136137159772 -0.000000000044 -879.136137159760 0.000000000012 -879.136137159763 -0.000000000003 -879.136137160 19 8.757378343717e+02 -3.312219213768e+03 9.353228391203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 6.23D+02 2.11D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.24D+02 2.56D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 9.44D-01 1.72D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 7.97D-04 4.81D-03. 43 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.15D-07 3.79D-05. 8 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.12D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.63D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.864 10.028 106.809 0.686 -1.171 47.448 406.010 50.848 227.417 3.108 -3.294 70.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT596.500S 2018-04-12T05:15:51.000+02:00 -100.69424 -14.03780 -14.03249 -9.95820 -9.93779 -9.92073 -9.91407 -9.91225 -9.91146 -9.90830 -9.90416 -9.17328 -6.99892 -6.98538 -6.98504 -0.92142 -0.80179 -0.76923 -0.73912 -0.68387 -0.66825 -0.65671 -0.56478 -0.55238 -0.52382 -0.49910 -0.45637 -0.43633 -0.40954 -0.39803 -0.39427 -0.38995 -0.37829 -0.35046 -0.34428 -0.33086 -0.31923 -0.30965 -0.28582 -0.26063 -0.23189 -0.23096 -0.22613 -0.17622 -0.06458 -0.04091 -0.00601 0.00836 0.04196 0.09054 0.10327 0.10563 0.12070 0.12467 0.13890 0.15108 0.15444 0.16416 0.17172 0.19068 0.19903 0.21776 0.23437 0.25196 0.25448 0.28213 0.30100 0.30872 0.31884 0.32730 0.33920 0.34130 0.34725 0.36664 0.37202 0.39461 0.39565 0.40289 0.41429 0.41754 0.42483 0.43112 0.44067 0.47919 0.48357 0.49935 0.50781 0.51391 0.52454 0.55962 0.61413 0.61792 0.62547 0.64152 0.66061 0.69478 0.69918 0.71874 0.74942 0.79067 0.80830 0.85956 0.88787 0.90056 0.94625 0.95790 0.97244 0.99652 1.04445 1.05217 1.08919 1.09952 1.10509 1.11759 1.19972 1.22509 1.25359 1.29467 1.37770 1.42157 1.45692 5.88324 5.91459 5.91814 8.81259 22.29091 22.50312 22.57097 22.58336 22.61875 22.68907 22.70022 22.77872 31.37871 31.50722 217.71381 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 Cl N N C C C C C C C C H H H H H H H H H -0.071343 -0.022171 -0.596101 0.367264 0.075861 -0.378755 -0.355537 -0.228946 -0.223204 -0.805575 -0.099900 0.214180 0.276248 0.250349 0.250989 0.239694 0.228116 0.248006 0.325234 0.305591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N C C C C C C C C -0.071343 -0.022171 0.034723 0.367264 0.075861 -0.164575 -0.079289 0.021403 0.027785 -0.089759 -0.099900 0.00000 -2.00743028e+00 4.67851937e-01 4.90257507e-03 2.07864486e+02 1.00283853e+01 1.06808523e+02 6.86231673e-01 -1.17142430e+00 4.74479715e+01 -9.8988 -3.2108 -0.0030 -0.0019 -0.0014 5.4606 32.2051 71.4644 102.6124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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