Gaussian 09 GINC-KIMIK2022 CBGUSER 000220788 EM64L-G09RevD.01 5-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 196.99769999999995 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31620.inp" -scrdir="/scratch/" chk=000220788.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 000220788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 11 8 11 26 6 7 13 14 8 15 16 9 17 18 19 20 10 21 22 23 24 25 12 27 1.7704 1.7529 1.2133 1.487 1.3906 1.0174 1.5333 1.5348 1.1067 1.1075 1.5347 1.1091 1.1092 1.5352 1.1074 1.1072 1.1132 1.1185 1.5269 1.1077 1.1077 1.096 1.0961 1.0959 1.5411 1.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 4 4 4 6 6 19 7 7 7 10 10 21 9 9 9 23 23 24 3 3 4 1 1 1 2 2 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 26 26 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 4 12 12 2 11 27 11 27 27 119.7112 115.478 121.6408 111.2634 110.162 109.9726 109.5777 109.7706 105.9562 112.8518 110.1406 109.7751 109.9614 108.6782 105.1364 111.4789 109.9964 110.0435 109.7563 109.7502 105.6515 112.316 107.7049 108.8872 111.0908 109.81 106.8474 111.6341 109.9131 109.9205 109.6581 109.6778 105.8741 111.6781 111.6577 111.1891 107.3451 107.3745 107.3587 123.3146 121.559 114.8456 107.8703 110.5794 108.8481 109.1672 109.2929 111.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 26 26 26 8 8 26 26 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 19 20 6 19 20 3 12 3 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 2 27 1 2 27 101.8355 -135.525 -20.0089 -58.3814 64.2581 179.7742 10.4181 -175.5926 169.3858 -16.6248 177.7729 -58.9182 56.3853 -60.497 62.8119 178.1154 55.9282 179.2371 -65.4594 -179.9716 58.0406 -57.9589 57.959 -64.0288 179.9717 -58.0096 -179.9974 64.0031 73.5195 -47.1872 -165.1632 -49.8886 -170.5954 71.4286 -164.4733 74.8199 -43.1561 179.9716 -58.1182 58.0312 -57.902 64.0083 -179.8423 57.7897 179.6999 -64.1507 -60.1322 60.0686 179.9513 177.8107 -61.9886 57.8941 61.948 -177.8513 -57.9686 -135.3226 -16.7985 103.7506 50.5717 169.0958 -70.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29215 LenC2= 5316 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.32D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00145 0.00301 0.00307 0.00313 0.00356 0.00411 0.00903 0.01927 0.03417 0.03451 0.03487 0.03547 0.04052 0.04149 0.04766 0.04785 0.04809 0.04818 0.05385 0.05494 0.05556 0.07437 0.08339 0.08391 0.08409 0.08526 0.09415 0.10147 0.12191 0.12249 0.12271 0.12348 0.12728 0.14141 0.15804 0.15999 0.16003 0.16037 0.18827 0.21318 0.21903 0.21923 0.21968 0.22293 0.22830 0.23321 0.23962 0.25728 0.26276 0.28385 0.28962 0.29057 0.29400 0.29452 0.29910 0.31676 0.31974 0.32180 0.32562 0.32701 0.32847 0.32850 0.32870 0.32885 0.32916 0.33017 0.33181 0.34078 0.34119 0.34142 0.34372 0.44743 0.47521 0.94133 RFO step: Lambda=-1.46330234D-08. 1 2 3 0.00176394 0.00000232 0.00000000 0.00000198 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.56136 3.54613 2.39736 2.78982 2.58471 1.93232 2.91968 2.91990 2.09663 2.09984 2.92290 2.09212 2.09570 2.92204 2.09725 2.09795 2.08994 2.08674 2.91737 2.09592 2.09654 2.09080 2.09065 2.08906 2.90366 2.07011 2.12519 2.08828 2.06951 1.96976 1.91140 1.91110 1.90184 1.90429 1.86234 1.98853 1.91976 1.91260 1.89826 1.87917 1.86083 1.97571 1.90747 1.90904 1.90648 1.90640 1.85484 1.97118 1.88362 1.87380 1.92570 1.91502 1.89219 1.97113 1.90483 1.90541 1.91209 1.91172 1.85505 1.93748 1.93711 1.94552 1.87844 1.88137 1.88118 2.18535 2.06185 2.03563 1.91564 1.97300 1.86710 1.91242 1.86144 1.93057 1.52864 -2.62104 -0.58464 -1.59097 0.54254 2.57894 0.05461 -3.05774 -3.10875 0.06209 3.09286 -1.05387 0.98645 -1.06841 1.06805 3.10837 0.96802 3.10448 -1.13839 3.13489 1.00582 -1.01819 1.00757 -1.12150 3.13768 -1.01962 3.13449 1.11048 1.07160 -1.03814 -3.12188 -1.07662 3.09682 1.01309 -3.08659 1.08686 -0.99688 3.13687 -1.01508 1.00568 -1.01669 1.11455 3.13531 1.00529 3.13653 -1.12589 -1.04377 1.04458 -3.14143 3.11226 -1.08258 1.01460 1.08387 -3.11096 -1.01378 2.44043 -1.70015 0.34717 -0.72826 1.41435 -2.82152 0.00003 -0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00017 -0.00008 -0.00009 0.00001 0.00004 -0.00001 -0.00006 0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00010 -0.00014 -0.00004 0.00010 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00010 0.00002 -0.00008 -0.00001 0.00009 -0.00001 -0.00001 0.00295 0.00294 0.00293 0.00296 0.00296 0.00295 0.00003 0.00013 0.00001 0.00011 0.00035 0.00031 0.00030 0.00031 0.00027 0.00026 0.00031 0.00027 0.00026 -0.00009 -0.00007 -0.00006 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 -0.00007 -0.00015 -0.00019 -0.00001 -0.00009 -0.00013 -0.00006 -0.00014 -0.00018 0.00013 0.00011 0.00012 0.00012 0.00010 0.00010 0.00011 0.00010 0.00010 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00018 -0.00014 -0.00011 -0.00027 -0.00023 -0.00020 0.00017 -0.00011 -0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00013 -0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00009 0.00000 0.00013 0.00006 0.00005 0.00006 -0.00002 -0.00003 0.00015 0.00016 0.00022 0.00023 -0.00030 -0.00026 -0.00024 -0.00029 -0.00026 -0.00024 -0.00028 -0.00024 -0.00022 0.00002 0.00002 0.00000 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00020 -0.00016 -0.00003 -0.00023 -0.00018 -0.00006 -0.00023 -0.00018 -0.00006 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00009 0.00019 0.00012 0.00009 0.00019 0.00016 -0.00016 -0.00005 -0.00006 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00021 -0.00008 -0.00013 0.00002 0.00002 0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00009 -0.00001 -0.00011 0.00009 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00002 -0.00010 0.00001 -0.00009 -0.00006 0.00007 0.00008 -0.00001 0.00308 0.00300 0.00298 0.00302 0.00294 0.00293 0.00018 0.00029 0.00024 0.00034 0.00006 0.00005 0.00006 0.00001 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00005 -0.00027 -0.00031 -0.00023 -0.00024 -0.00027 -0.00019 -0.00029 -0.00032 -0.00024 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00005 0.00009 -0.00015 -0.00015 -0.00001 3.56151 3.54597 2.39730 2.78977 2.58474 1.93234 2.91971 2.91990 2.09664 2.09983 2.92292 2.09212 2.09570 2.92205 2.09725 2.09795 2.08995 2.08675 2.91738 2.09592 2.09654 2.09080 2.09065 2.08906 2.90371 2.07011 2.12540 2.08820 2.06938 1.96978 1.91142 1.91110 1.90178 1.90430 1.86235 1.98854 1.91973 1.91259 1.89827 1.87918 1.86086 1.97570 1.90748 1.90904 1.90647 1.90641 1.85484 1.97117 1.88371 1.87380 1.92559 1.91511 1.89214 1.97113 1.90483 1.90542 1.91208 1.91172 1.85505 1.93748 1.93711 1.94551 1.87845 1.88137 1.88118 2.18543 2.06187 2.03553 1.91565 1.97291 1.86704 1.91250 1.86152 1.93056 1.53171 -2.61804 -0.58166 -1.58795 0.54548 2.58187 0.05479 -3.05746 -3.10851 0.06243 3.09291 -1.05382 0.98651 -1.06840 1.06805 3.10838 0.96805 3.10451 -1.13835 3.13482 1.00577 -1.01825 1.00751 -1.12155 3.13762 -1.01967 3.13446 1.11044 1.07132 -1.03845 -3.12210 -1.07686 3.09655 1.01290 -3.08688 1.08653 -0.99712 3.13690 -1.01506 1.00571 -1.01667 1.11455 3.13532 1.00532 3.13654 -1.12587 -1.04378 1.04459 -3.14143 3.11226 -1.08257 1.01460 1.08387 -3.11095 -1.01378 2.44038 -1.70020 0.34726 -0.72841 1.41420 -2.82153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.008047 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.600891e-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 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 11 8 11 26 6 7 13 14 8 15 16 9 17 18 19 20 10 21 22 23 24 25 12 27 1.8846 1.8765 1.2686 1.4763 1.3678 1.0225 1.545 1.5451 1.1095 1.1112 1.5467 1.1071 1.109 1.5463 1.1098 1.1102 1.106 1.1043 1.5438 1.1091 1.1094 1.1064 1.1063 1.1055 1.5365 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 4 4 4 6 6 19 7 7 7 10 10 21 9 9 9 23 23 24 3 3 4 1 1 1 2 2 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 26 26 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 4 12 12 2 11 27 11 27 27 121.7645 119.6498 118.574 112.8588 109.5153 109.498 108.9674 109.1078 106.704 113.9344 109.9944 109.584 108.7624 107.6688 106.6175 113.1999 109.2901 109.3797 109.2332 109.2288 106.2744 112.9402 107.9232 107.3609 110.3343 109.7227 108.4147 112.9372 109.1386 109.1721 109.5544 109.5332 106.2863 111.0095 110.988 111.47 107.6264 107.7943 107.784 125.2115 118.1352 116.633 109.7583 113.0444 106.9769 109.5738 106.6527 110.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 26 26 26 8 8 26 26 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 6 19 20 6 19 20 3 12 3 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 2 27 1 2 87.5844 -150.1748 -33.4973 -91.1558 31.085 147.7626 3.1286 -175.1957 -178.1181 3.5576 177.2076 -60.3823 56.5193 -61.2155 61.1947 178.0962 55.4634 177.8735 -65.2249 179.6158 57.629 -58.3382 57.7296 -64.2572 179.7757 -58.4201 179.5931 63.626 61.398 -59.4812 -178.8703 -61.6859 177.4349 58.0458 -176.8486 62.2722 -57.1169 179.7294 -58.1597 57.6215 -58.252 63.8589 179.6401 57.599 179.7099 -64.5089 -59.8035 59.8501 -179.9905 178.3193 -62.0271 58.1323 62.1015 -178.2449 -58.0856 139.8264 -97.4113 19.8915 -41.7261 81.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.99769999999995 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848053 0.000000 3.752863 2.846796 0.000000 3.038503 3.966335 2.293327 0.000000 4.937002 6.700924 4.959119 3.169814 0.000000 4.744900 5.873972 3.745888 2.509877 1.533275 0.000000 5.872825 7.720220 6.096326 4.552692 1.534782 2.532454 0.000000 4.400670 5.157818 2.815423 1.486974 2.556155 1.534707 3.911820 0.000000 6.543673 8.745708 7.362109 5.562606 2.537303 3.899157 1.535206 5.093000 0.000000 7.700424 9.876450 8.552206 6.926790 3.896711 5.065541 2.533089 6.409127 1.526857 0.000000 2.725297 2.687263 1.213329 1.390603 4.346262 3.433609 5.575589 2.488891 6.682924 7.951019 0.000000 1.770383 1.752880 2.409230 2.471767 5.303182 4.683301 6.475184 3.863463 7.389248 8.646072 1.541088 0.000000 4.101429 6.195257 4.877778 2.875743 1.106743 2.178440 2.172278 2.817115 2.763594 4.184859 4.040227 4.711807 0.000000 5.629857 7.368013 5.478042 3.552555 1.107473 2.176568 2.175302 2.778846 2.767293 4.188376 4.866514 5.859986 1.767842 0.000000 4.323883 5.346474 3.484416 2.696588 2.179960 1.109131 2.775234 2.178924 4.202341 5.197579 3.243205 4.382369 2.539615 3.097612 0.000000 5.805615 6.687456 4.308212 3.436090 2.175332 1.109203 2.749404 2.162405 4.182543 5.169574 4.252203 5.619692 3.095273 2.549514 1.761529 0.000000 5.551250 7.340387 5.949928 4.668672 2.178139 2.765690 1.107397 4.212951 2.175433 2.764344 5.472164 6.274516 2.537321 3.094104 2.545876 3.067399 0.000000 6.759169 8.354665 6.453136 5.115273 2.178558 2.765674 1.107152 4.190130 2.175172 2.763263 6.109312 7.177901 3.091915 2.540969 3.102751 2.517830 1.764556 0.000000 5.062470 5.954354 3.668186 2.111150 2.735872 2.196345 4.178093 1.113151 5.155512 6.550392 3.276414 4.524249 3.037967 2.496941 3.107409 2.618710 4.726669 4.401887 0.000000 4.962414 5.102987 2.386760 2.130431 3.503444 2.183965 4.699912 1.118451 6.004535 7.227869 2.572810 4.098060 3.877864 3.724433 2.598151 2.397178 4.912275 4.795131 1.792122 0.000000 5.938167 8.363513 7.306742 5.399987 2.770577 4.195967 2.177665 5.228773 1.107691 2.167070 6.487296 6.976035 2.534520 3.093444 4.400641 4.727854 2.539480 3.093455 5.321859 6.230099 0.000000 7.081309 9.267150 7.721900 5.789931 2.769991 4.195330 2.177741 5.209301 1.107666 2.167304 7.032995 7.798890 3.089367 2.537604 4.744882 4.390282 3.093775 2.540315 5.033721 6.137088 1.767797 0.000000 8.425403 10.418049 8.854108 7.346274 4.228273 5.230468 2.804420 6.624106 2.183777 1.096021 8.373849 9.219516 4.757065 4.420101 5.425511 5.098430 3.127977 2.580614 6.732823 7.335119 3.091735 2.537259 0.000000 7.490559 9.623055 8.493892 7.042522 4.227954 5.230112 2.803665 6.638574 2.183612 1.096137 7.920655 8.534638 4.416644 4.760119 5.126541 5.390696 2.580782 3.125464 6.949914 7.412139 2.537000 3.091834 1.766100 0.000000 8.322671 10.658939 9.451652 7.700843 4.708207 6.000267 3.491704 7.260466 2.177599 1.095914 8.771295 9.370923 4.863574 4.867448 6.180570 6.155992 3.774303 3.773866 7.311336 8.139862 2.503805 2.504564 1.766253 1.766167 0.000000 2.659935 4.308844 3.196389 1.017450 2.933271 2.789098 4.306065 2.132582 5.082584 6.490451 2.110317 2.645580 2.319501 3.306049 2.999564 3.836403 4.456012 5.041671 2.498808 3.022653 4.754598 5.307013 7.032389 6.625116 7.166444 0.000000 2.380599 2.371015 3.052498 2.860470 5.811795 5.308195 7.106186 4.276839 7.911522 9.254316 2.205665 1.119245 5.171686 6.197558 5.197091 6.245229 7.037667 7.823995 4.700217 4.541866 7.452766 8.199356 9.849233 9.236834 9.913148 2.923965 0.000000 1.2520783 0.2401936 0.2139204 -10.01978 -9.93956 -9.90130 -9.89890 -9.89245 -9.89181 -9.87889 -9.20368 -9.19011 -7.02941 -7.01642 -7.01558 -7.01484 -7.00160 -7.00102 -0.99527 -0.86814 -0.85110 -0.76942 -0.73938 -0.70345 -0.65963 -0.62574 -0.58219 -0.55087 -0.53069 -0.52245 -0.49436 -0.45852 -0.44114 -0.42710 -0.40808 -0.39941 -0.39709 -0.37766 -0.37119 -0.36902 -0.34705 -0.34184 -0.32779 -0.31289 -0.30382 -0.29636 -0.29530 -0.29350 -0.28204 -0.27533 -0.27068 -0.26527 -0.22925 -0.22517 -0.05550 -0.00604 0.00238 0.05145 0.07913 0.08533 0.09581 0.10378 0.10946 0.12107 0.13069 0.13830 0.14469 0.14850 0.15549 0.15998 0.17399 0.17853 0.18292 0.19113 0.20208 0.21564 0.22661 0.22706 0.23871 0.24878 0.25924 0.26559 0.27351 0.28078 0.28545 0.28952 0.30335 0.31093 0.33377 0.33580 0.34195 0.35036 0.36507 0.37543 0.40491 0.41626 0.43899 0.44010 0.44476 0.47683 0.49443 0.50371 0.52809 0.53686 0.54823 0.57589 0.58670 0.61323 0.63011 0.64850 0.68853 0.69850 0.71529 0.72227 0.77544 0.79186 0.81531 0.82945 0.85105 0.87466 0.90399 0.91899 0.92666 0.96066 0.98342 0.99237 0.99947 1.00739 1.02630 1.04907 1.08129 1.08781 1.11114 1.13707 1.14990 1.18164 1.19042 1.20312 1.22906 1.24457 1.33219 1.43008 1.45312 1.65454 5.86610 5.87750 5.88189 5.89544 5.90182 5.91051 8.62567 8.71667 22.37968 22.47769 22.53737 22.55743 22.60184 22.64552 22.66970 22.67750 31.46522 41.53436 217.50667 217.60557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72253 -100.70914 -18.75359 -14.03624 -10.02050 -10.01978 -9.93956 -9.90130 -9.89890 -9.89245 -9.89181 -9.87889 -9.20368 -9.19011 -7.02941 -7.01642 -7.01558 -7.01484 -7.00160 -7.00102 -0.99527 -0.86814 -0.85110 -0.76942 -0.73938 -0.70345 -0.65963 -0.62574 -0.58219 -0.55087 -0.53069 -0.52245 -0.49436 -0.45852 -0.44114 -0.42710 -0.40808 -0.39941 -0.39709 -0.37766 -0.37119 -0.36902 -0.34705 -0.34184 -0.32779 -0.31289 -0.30382 -0.29636 -0.29530 -0.29350 -0.28204 -0.27533 -0.27068 -0.26527 -0.22925 -0.22517 -0.05550 -0.00604 0.00238 0.05145 0.07913 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97407 1.01176 1.08643 0.91405 1.79630 1.78895 1.80323 0.22771 0.22836 0.22707 0.84274 0.74903 0.93200 0.79149 0.64971 0.94427 0.74384 1.22402 0.97420 1.01137 1.09197 0.90536 1.79229 1.80293 1.79311 0.22800 0.22697 0.22780 0.79250 0.92977 0.80496 0.69694 0.93016 0.70122 1.13246 0.85922 0.97500 0.83346 1.22380 1.13540 1.04925 0.39142 0.30556 0.28688 1.15919 0.83116 0.82661 0.70732 0.99549 1.01616 1.08863 0.17478 0.22831 0.33108 1.17429 0.81422 0.72518 0.60595 0.87742 0.90313 0.88267 0.08432 0.15159 0.14930 1.17428 0.81421 0.72499 0.61229 0.87305 0.90831 0.88448 0.06697 0.17901 0.13343 1.17429 0.81423 0.72550 0.60742 0.87357 0.90517 0.88195 0.07021 0.15740 0.13848 1.17433 0.81424 0.72950 0.65367 0.85998 0.83411 0.93189 0.09269 0.11817 0.19012 1.17429 0.81428 0.72491 0.59951 0.87370 0.90303 0.88427 0.07652 0.16409 0.14361 1.17422 0.81434 0.72636 0.67385 0.89317 0.91950 0.90710 0.17156 0.22548 0.20052 1.17447 0.81423 0.79132 0.15727 0.84723 0.86278 0.80692 0.06363 0.02860 0.08824 1.17440 0.81386 0.71772 0.95753 0.84043 0.82683 0.93304 0.15055 0.11450 0.27527 0.51671 0.30158 0.51452 0.28897 0.51078 0.26456 0.51187 0.28270 0.51402 0.28947 0.51409 0.29391 0.51162 0.27579 0.50250 0.23986 0.51481 0.28818 0.51487 0.28872 0.51489 0.27130 0.51479 0.27012 0.51532 0.26474 0.49474 0.19907 0.49653 0.16626 -3.3542 -0.0101 2.8065 4.3735 -96.1938 -90.7581 -87.0498 -3.5596 7.7570 1.5624 -4.8599 0.5758 4.2841 -3.5596 7.7570 1.5624 -109.5072 69.3468 0.6140 -45.4223 15.4263 25.9133 -25.3895 17.7246 0.4861 5.1411 -5530.3656 -940.4417 -294.9129 92.5627 129.1507 139.0687 20.0844 71.7288 19.8687 -1103.3261 -935.6847 -208.2288 13.7866 26.4016 31.7863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.99769999999995 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076375 0.000000 3.933825 3.539016 0.000000 3.110376 3.415649 2.341201 0.000000 5.718707 4.837512 4.625709 3.092111 0.000000 5.564498 4.878294 3.556792 2.520301 1.545028 0.000000 7.090374 5.713401 5.711115 4.533892 1.545145 2.574749 0.000000 4.532754 4.677767 2.885404 1.476310 2.592004 1.546732 3.966728 0.000000 7.662276 6.234285 6.929300 5.518262 2.580867 3.959879 1.546279 5.172434 0.000000 9.107220 7.402044 8.114747 6.933210 3.959240 5.150577 2.575843 6.509264 1.543807 0.000000 2.860020 2.795415 1.268626 1.367772 4.066991 3.328251 5.327603 2.485213 6.364890 7.680060 0.000000 1.884588 1.876532 2.410146 2.473057 5.013648 4.621482 6.222430 3.863683 7.011027 8.330119 1.536550 0.000000 4.960421 3.888792 4.385621 2.779791 1.109489 2.182512 2.175512 2.852387 2.802356 4.242779 3.632666 4.288586 0.000000 5.896490 5.514359 5.281218 3.403217 1.111187 2.183554 2.178597 2.808144 2.810672 4.246579 4.601541 5.524053 1.781688 0.000000 5.663732 4.487347 3.090021 2.781549 2.186897 1.107100 2.831085 2.172467 4.267350 5.296584 3.131649 4.388365 2.528028 3.101953 0.000000 6.544573 5.969983 4.290982 3.446634 2.183032 1.108996 2.795130 2.159514 4.244948 5.258669 4.250614 5.635015 3.098630 2.550470 1.777015 0.000000 7.202569 5.413205 5.453534 4.707033 2.179946 2.799500 1.109818 4.261947 2.180202 2.805239 5.232505 6.082374 2.531249 3.094727 2.601475 3.105434 0.000000 7.876975 6.675347 6.201094 5.103287 2.181381 2.806637 1.110188 4.238590 2.180420 2.800181 5.949157 7.009329 3.093090 2.531457 3.167260 2.568901 1.776169 0.000000 4.808013 5.420368 3.860202 2.099413 2.850417 2.191887 4.270066 1.105951 5.317271 6.706385 3.319290 4.547803 3.220241 2.614964 3.094721 2.512868 4.807567 4.431341 0.000000 4.924936 5.170005 2.550550 2.090875 3.534555 2.182784 4.753743 1.104257 6.084495 7.328722 2.607468 4.114294 3.853060 3.812857 2.490742 2.468569 4.913359 4.889617 1.792785 0.000000 7.110637 5.526666 6.764994 5.345162 2.808578 4.245541 2.178450 5.303426 1.109112 2.181664 6.091056 6.507323 2.572826 3.138009 4.446894 4.777255 2.531072 3.093785 5.521206 6.269654 0.000000 7.784749 6.761883 7.376955 5.690863 2.805019 4.247461 2.179131 5.279784 1.109443 2.181638 6.711260 7.374729 3.120795 2.577156 4.798365 4.446163 3.094096 2.536296 5.191034 6.247214 1.775147 0.000000 9.757644 8.193589 8.504473 7.350889 4.281294 5.309283 2.842958 6.714353 2.198233 1.106402 8.157777 8.963373 4.807033 4.465537 5.524592 5.182972 3.169364 2.614127 6.842942 7.456043 3.108227 2.547959 0.000000 9.225468 7.201759 7.976750 7.085289 4.283944 5.308333 2.842960 6.733518 2.197902 1.106324 7.652906 8.260214 4.468751 4.813188 5.221101 5.472061 2.619772 3.161639 7.098499 7.475554 2.547264 3.108051 1.785884 0.000000 9.633355 7.950907 8.992527 7.688551 4.778033 6.090791 3.538930 7.366580 2.203350 1.105482 8.463137 8.987474 4.929495 4.935167 6.282501 6.251525 3.820730 3.817027 7.492811 8.248872 2.529059 2.528601 1.787116 1.786935 0.000000 2.666582 3.355967 3.231214 1.022541 3.194624 3.090642 4.681205 2.172248 5.409537 6.899780 2.062589 2.590591 2.682293 3.295518 3.503273 4.036678 4.989011 5.345334 2.385240 2.971315 5.120585 5.460488 7.394744 7.145990 7.536434 0.000000 2.440758 2.428904 2.549159 3.369575 5.973729 5.429399 7.124132 4.650365 7.975520 9.237461 2.178578 1.095457 5.291309 6.538614 5.063810 6.387253 6.880811 7.881763 5.390080 4.685103 7.472470 8.397391 9.864980 9.086012 9.921357 3.619032 0.000000 0.9402905 0.2702649 0.2435091 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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29215 LenC2= 5374 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1362.87105592345 -1362.54084172871 0.330214194745 -1362.99456519040 -0.453723461688 -1362.95619963733 0.038365553064 -1363.14648930787 -0.190289670532 -1363.17699172871 -0.030502420843 -1363.17936892241 -0.002377193704 -1363.17944418530 -0.000075262883 -1363.17944988189 -0.000005696596 -1363.17949528269 -0.000045400802 -1363.17949543558 -0.000000152882 -1363.17949545206 -0.000000016483 -1363.17949552724 -0.000000075182 -1363.17949552934 -0.000000002096 -1363.17949552961 -0.000000000273 -1363.17949552967 -0.000000000056 -1363.17949552963 0.000000000033 -1363.17949553 17 1.358973023196e+03 -5.003309812528e+03 1.388749171292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31965162e+00 -3.99125635e-03 1.10415201e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032074179 -0.039835592 0.010864999 0.040148119 -0.002728354 -0.026348314 0.022099611 0.045689030 -0.046880807 -0.002895624 0.007390740 -0.008626626 -0.000149992 0.001951068 -0.004547604 0.000011896 0.002854430 -0.002191325 0.000030793 -0.002610256 0.004906930 0.010087111 0.009932139 0.000753127 -0.000819757 -0.000450715 -0.000098012 -0.005099218 -0.003408726 0.001810713 -0.027917340 -0.027275799 0.049146478 0.003476324 0.027339041 0.025646103 0.000302304 -0.003204636 0.000170849 -0.000776891 0.001725822 0.000321188 0.001653235 0.000136408 0.001582231 -0.000871327 0.000555573 0.002278751 0.000962108 -0.001544166 -0.000217815 -0.000517637 0.001997772 0.000712846 -0.001354480 -0.001475294 -0.003320609 -0.000118089 -0.009660469 0.005992029 0.001268998 -0.000606790 -0.000334822 0.000211831 0.001444489 0.000263429 -0.002496180 0.005890835 -0.002289496 0.002614093 -0.003781460 -0.004776217 -0.004929998 -0.003464507 0.003148671 0.002832794 -0.005436342 0.002517625 -0.005678502 -0.001424239 -0.010484321 0.049146478 0.014112484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1363.20241958166 -1363.20262797460 -0.000208392941 -1363.20262884163 -0.000000867024 -1363.20292437123 -0.000295529599 -1363.20292210647 0.000002264754 -1363.20292491494 -0.000002808470 -1363.20292490267 0.000000012273 -1363.20292499390 -0.000000091229 -1363.20292499797 -0.000000004068 -1363.20292499806 -0.000000000095 -1363.20292499806 0.000000000004 -1363.20292500 11 1.358345378793e+03 -4.992426665228e+03 1.383666147477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722628 -100.719590 -18.759600 -14.048369 -10.032301 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22399 0.97448 1.01179 1.08840 0.92186 1.80162 1.80267 1.78256 0.22770 0.22743 0.22929 0.90543 0.92089 0.66192 0.95051 0.96573 0.56019 0.74386 1.22399 0.97454 1.01172 1.09093 0.92053 1.79761 1.78851 1.80059 0.22793 0.22889 0.22763 0.85586 0.73692 0.89429 0.84987 0.69087 0.90900 1.13255 0.85914 0.97744 0.86226 1.18512 1.14010 1.04018 0.40926 0.36499 0.27012 1.15916 0.83119 0.82809 0.68532 1.03591 1.04494 1.03121 0.24445 0.24407 0.20726 1.17430 0.81425 0.72411 0.61416 0.87607 0.89445 0.88388 0.09347 0.14019 0.15132 1.17430 0.81423 0.72548 0.61674 0.86535 0.89875 0.89308 0.06916 0.15121 0.15616 1.17432 0.81424 0.72517 0.61323 0.87063 0.89321 0.88654 0.07810 0.13627 0.15214 1.17433 0.81424 0.73280 0.64294 0.86509 0.82428 0.94130 0.09551 0.11516 0.20130 1.17431 0.81429 0.72453 0.60746 0.87037 0.89159 0.88729 0.08261 0.15058 0.15130 1.17426 0.81437 0.72501 0.68463 0.88363 0.91517 0.90084 0.16843 0.22613 0.20060 1.17451 0.81427 0.79174 0.18106 0.82425 0.83775 0.83412 0.08314 0.02604 0.06604 1.17474 0.81368 0.73293 0.97786 0.93266 0.79111 0.74550 0.25514 0.11785 0.15721 0.51341 0.28217 0.51342 0.30506 0.51157 0.25516 0.51204 0.28295 0.51295 0.29313 0.51316 0.30145 0.51421 0.26965 0.50941 0.23337 0.51388 0.28910 0.51410 0.29330 0.51087 0.27975 0.51076 0.27746 0.51122 0.27225 0.48919 0.18644 0.50231 0.13913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C H H H H H H H H H H H H H H H -0.000335 0.026474 -0.241178 -0.311608 -0.366203 -0.364465 -0.343848 -0.406953 -0.354337 -0.693069 0.367074 -0.698676 0.204423 0.181523 0.233268 0.205014 0.193914 0.185390 0.216138 0.257224 0.197026 0.192603 0.209376 0.211777 0.216532 0.324366 0.358550 0.00000 -9.12360130e-01 3.29740615e-01 7.88135805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3190 0.8381 2.0032 3.1770 -90.6297 -89.3597 -90.1533 -2.4234 1.3663 4.3081 -0.5821 0.6879 -0.1057 -2.4234 1.3663 4.3081 -28.2064 80.8803 -70.4187 -24.8925 17.4709 -25.9870 -22.6592 23.1852 -24.8350 9.1142 -4476.5596 -1049.4965 -600.4911 48.9529 -355.5532 106.7097 55.3136 -304.7664 55.9310 -950.7964 -897.3515 -286.1452 37.9556 -105.9022 27.8765 0 -1363.202925 8.016E-9 1.729E-5 -0.4328053,0.5114102,-0.078605,-1.8017164,1.0157923,3.2029949 C01 [X(C8H15Cl2N1O1)] -0.9123601 0.3297406 0.7881358 @ 0.000000324 -0.000021959 0.000026081 0.000009991 0.000019564 -0.000007676 -0.000011595 -0.000016448 0.000062838 -0.000016221 -0.000003422 -0.000001355 -0.000003839 -0.000006841 0.000008131 -0.000004551 0.000007052 0.000009625 0.000003170 0.000009879 -0.000003852 0.000017060 -0.000029419 0.000025198 0.000000350 0.000002098 -0.000011482 -0.000001637 0.000011681 -0.000022152 0.000033807 0.000038137 -0.000030963 -0.000032286 -0.000052946 -0.000044469 -0.000000587 -0.000004693 -0.000006210 -0.000001314 -0.000011974 0.000002975 0.000004231 0.000012162 0.000014369 0.000004116 0.000007774 0.000021798 0.000001044 0.000015449 -0.000005711 0.000001837 0.000008139 0.000005026 -0.000000929 -0.000012631 0.000016374 0.000000134 0.000012742 0.000023016 -0.000003190 -0.000000281 -0.000021924 -0.000002481 -0.000007239 -0.000011349 0.000000977 0.000012346 -0.000010769 0.000000208 0.000019563 -0.000021099 -0.000002346 0.000006647 -0.000026634 0.000001909 -0.000017328 0.000007774 0.000001818 0.000001951 0.000002439 196.99769999999995 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220788 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.99769999999995 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8905.inp" -scrdir="/scratch/" chk=000220788-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 000220788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000584 0.000143 0.117871 0.031129 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.021790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.2122326653 166 372 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.99769999999995 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076374 0.000000 3.933826 3.539016 0.000000 3.110377 3.415649 2.341201 0.000000 5.718707 4.837512 4.625709 3.092110 0.000000 5.564498 4.878294 3.556792 2.520301 1.545028 0.000000 7.090375 5.713401 5.711116 4.533892 1.545146 2.574749 0.000000 4.532753 4.677766 2.885404 1.476310 2.592004 1.546733 3.966729 0.000000 7.662276 6.234285 6.929300 5.518261 2.580867 3.959879 1.546278 5.172434 0.000000 9.107221 7.402045 8.114748 6.933210 3.959240 5.150577 2.575843 6.509265 1.543807 0.000000 2.860020 2.795415 1.268625 1.367772 4.066991 3.328251 5.327604 2.485212 6.364891 7.680061 0.000000 1.884588 1.876531 2.410146 2.473058 5.013647 4.621482 6.222430 3.863683 7.011027 8.330119 1.536551 0.000000 4.960420 3.888792 4.385621 2.779790 1.109489 2.182512 2.175513 2.852387 2.802357 4.242780 3.632667 4.288585 0.000000 5.896490 5.514359 5.281218 3.403217 1.111187 2.183554 2.178596 2.808145 2.810672 4.246578 4.601542 5.524053 1.781688 0.000000 5.663732 4.487347 3.090021 2.781548 2.186897 1.107100 2.831085 2.172466 4.267350 5.296583 3.131649 4.388365 2.528028 3.101952 0.000000 6.544574 5.969983 4.290982 3.446634 2.183032 1.108996 2.795129 2.159514 4.244947 5.258668 4.250614 5.635015 3.098630 2.550470 1.777015 0.000000 7.202569 5.413205 5.453535 4.707032 2.179946 2.799500 1.109818 4.261948 2.180202 2.805239 5.232506 6.082374 2.531250 3.094727 2.601476 3.105434 0.000000 7.876975 6.675347 6.201095 5.103287 2.181382 2.806637 1.110187 4.238591 2.180419 2.800181 5.949157 7.009329 3.093091 2.531457 3.167260 2.568901 1.776169 0.000000 4.808014 5.420368 3.860202 2.099414 2.850417 2.191887 4.270066 1.105951 5.317271 6.706385 3.319291 4.547803 3.220241 2.614965 3.094720 2.512868 4.807567 4.431341 0.000000 4.924937 5.170005 2.550550 2.090875 3.534555 2.182785 4.753743 1.104257 6.084495 7.328723 2.607468 4.114295 3.853060 3.812858 2.490742 2.468569 4.913360 4.889618 1.792786 0.000000 7.110637 5.526667 6.764995 5.345162 2.808578 4.245541 2.178450 5.303426 1.109112 2.181665 6.091056 6.507322 2.572827 3.138008 4.446894 4.777255 2.531072 3.093785 5.521206 6.269655 0.000000 7.784749 6.761883 7.376955 5.690863 2.805019 4.247461 2.179131 5.279784 1.109444 2.181638 6.711260 7.374729 3.120795 2.577155 4.798364 4.446162 3.094096 2.536296 5.191033 6.247214 1.775146 0.000000 9.757644 8.193589 8.504473 7.350889 4.281295 5.309283 2.842958 6.714354 2.198233 1.106402 8.157777 8.963373 4.807033 4.465536 5.524592 5.182971 3.169364 2.614126 6.842942 7.456043 3.108227 2.547959 0.000000 9.225468 7.201760 7.976750 7.085288 4.283944 5.308333 2.842960 6.733518 2.197902 1.106323 7.652906 8.260214 4.468752 4.813187 5.221101 5.472060 2.619772 3.161639 7.098499 7.475554 2.547264 3.108051 1.785883 0.000000 9.633354 7.950907 8.992527 7.688550 4.778033 6.090791 3.538930 7.366580 2.203349 1.105482 8.463137 8.987473 4.929495 4.935166 6.282500 6.251524 3.820730 3.817027 7.492810 8.248873 2.529059 2.528601 1.787116 1.786934 0.000000 2.666582 3.355967 3.231215 1.022541 3.194624 3.090643 4.681206 2.172248 5.409538 6.899780 2.062590 2.590591 2.682293 3.295518 3.503273 4.036679 4.989012 5.345335 2.385240 2.971316 5.120585 5.460488 7.394745 7.145990 7.536434 0.000000 2.440757 2.428904 2.549159 3.369575 5.973729 5.429400 7.124133 4.650364 7.975520 9.237462 2.178578 1.095458 5.291309 6.538615 5.063810 6.387253 6.880812 7.881764 5.390081 4.685103 7.472471 8.397391 9.864981 9.086013 9.921358 3.619033 0.000000 C8H15Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.99769999999995 AuxInfo=1/0/N:10,9,7,5,6,8,12,11,1,2,4,3/E:(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s7;s9;s3s4;s1s2s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9402907 0.2702649 0.2435091 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= 6105 NPrTT= 29215 LenC2= 5374 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1362.89313871817 -1362.24588903725 0.647249680915 -1362.93969655442 -0.693807517172 -1363.18341487991 -0.243718325487 -1363.19615537502 -0.012740495114 -1363.20016513707 -0.004009762048 -1363.20211934887 -0.001954211793 -1363.20252054457 -0.000401195701 -1363.20270311002 -0.000182565454 -1363.20272696279 -0.000023852774 -1363.20285924856 -0.000132285767 -1363.20285928110 -0.000000032534 -1363.20285916580 0.000000115299 -1363.20285945135 -0.000000285556 -1363.20285949010 -0.000000038749 -1363.20285949044 -0.000000000342 -1363.20285949047 -0.000000000022 -1363.20285949047 -0.000000000008 -1363.20285949 18 1.358345768693e+03 -4.992427688731e+03 1.383666827882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.33D-15 1.19D-09 XBig12= 1.68D+02 5.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.33D-15 1.19D-09 XBig12= 5.22D+01 9.57D-01. 81 vectors produced by pass 2 Test12= 7.33D-15 1.19D-09 XBig12= 2.26D-01 5.09D-02. 81 vectors produced by pass 3 Test12= 7.33D-15 1.19D-09 XBig12= 1.43D-04 1.25D-03. 43 vectors produced by pass 4 Test12= 7.33D-15 1.19D-09 XBig12= 1.16D-08 1.82D-05. 3 vectors produced by pass 5 Test12= 7.33D-15 1.19D-09 XBig12= 8.84D-13 9.01D-08. 1 vectors produced by pass 6 Test12= 7.33D-15 1.19D-09 XBig12= 1.93D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.726 2.376 111.239 4.383 -0.512 107.368 171.240 5.144 184.261 4.546 -10.219 218.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.100S Tue Dec 5 11:17:45 2017 -100.72261 -100.71957 -18.75960 -14.04838 -10.03229 -10.02914 -9.94687 -9.90210 -9.89703 -9.89176 -9.89168 -9.88160 -9.20124 -9.19809 -7.02713 -7.02442 -7.01336 -7.01314 -7.01018 -7.00960 -0.97223 -0.86906 -0.82376 -0.75960 -0.73353 -0.70201 -0.66171 -0.63324 -0.58913 -0.55877 -0.52930 -0.51660 -0.48962 -0.44568 -0.43542 -0.42393 -0.40974 -0.39989 -0.39547 -0.37195 -0.36936 -0.36610 -0.34537 -0.34009 -0.32679 -0.30866 -0.30213 -0.29463 -0.29059 -0.28801 -0.28226 -0.27885 -0.27796 -0.27520 -0.23566 -0.22750 -0.08587 -0.07279 0.01439 0.04635 0.07624 0.08537 0.09150 0.10376 0.10749 0.12761 0.13563 0.13816 0.14057 0.15122 0.15456 0.16328 0.16640 0.17452 0.17830 0.18691 0.19141 0.21372 0.21549 0.22165 0.23685 0.24700 0.25608 0.26685 0.27558 0.27965 0.29365 0.29433 0.30205 0.31130 0.32089 0.33587 0.34151 0.35038 0.36808 0.37473 0.38045 0.40947 0.43014 0.44110 0.45998 0.47103 0.47484 0.48969 0.49870 0.51823 0.54497 0.57337 0.57920 0.58822 0.62958 0.66182 0.68298 0.69936 0.71235 0.73491 0.75252 0.76854 0.80047 0.81789 0.85380 0.86126 0.90001 0.92462 0.93293 0.94478 0.98605 0.99359 0.99885 1.01331 1.02211 1.06589 1.08085 1.08232 1.10855 1.12242 1.14047 1.15611 1.17328 1.20391 1.21570 1.23877 1.31503 1.41396 1.46798 1.66949 5.85504 5.87656 5.88013 5.88581 5.89121 5.90663 8.60525 8.67206 22.35807 22.47521 22.52944 22.55484 22.59916 22.63719 22.66256 22.67584 31.45129 41.53003 217.48013 217.54415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C H H H H H H H H H H H H H H H -0.000343 0.026458 -0.241208 -0.311783 -0.366200 -0.364043 -0.343841 -0.407199 -0.354177 -0.693216 0.367355 -0.698696 0.204388 0.181521 0.233141 0.204905 0.193905 0.185378 0.216208 0.257243 0.196980 0.192561 0.209405 0.211802 0.216548 0.324376 0.358531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N C C C C C C C C -0.000343 0.026458 -0.241208 0.012594 0.019709 0.074003 0.035442 0.066252 0.035364 -0.055461 0.367355 -0.340165 0.00000 -7.97453451e-01 2.37677858e-01 9.32556750e-01 1.26725886e+02 2.37556797e+00 1.11238747e+02 4.38266029e+00 -5.12256888e-01 1.07368137e+02 -8.8651 -7.7110 -0.0023 -0.0020 0.0017 5.4711 13.1430 21.7931 34.6318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3686 21.4365 34.5328 54.4928 71.0688 108.1222 122.5171 132.7292 177.6802 189.4178 222.9288 229.9984 248.4265 312.1617 348.8286 377.3452 403.1950 499.4113 574.3987 605.4797 640.4896 680.6560 725.2698 742.9054 752.6276 804.2187 856.9711 883.0349 905.5932 942.3089 995.8439 1029.3140 1060.7141 1077.8068 1100.9112 1119.9365 1142.7440 1184.2802 1197.4701 1202.6082 1229.5170 1249.2720 1258.1877 1282.8742 1288.4650 1292.3958 1318.3504 1347.5809 1351.8446 1365.0040 1390.8329 1454.5603 1459.9056 1465.1958 1471.2134 1477.2591 1480.9455 1488.9305 1503.3771 1627.3391 2949.4196 2957.6662 2968.4296 2973.4927 2980.8484 2991.0303 3005.0894 3008.0760 3030.8832 3049.1733 3069.9718 3072.8870 3076.9854 3164.6400 3538.2681 7.3104 6.5490 10.2810 1.6371 3.2426 3.7351 2.5110 2.2547 3.7011 4.6084 8.3359 1.1266 8.0350 2.4503 3.5171 13.0214 3.0947 2.3168 1.6088 3.1238 4.6901 5.2878 1.0886 2.1807 2.0450 1.6085 1.5395 2.3470 2.2213 1.6523 1.5349 3.0070 2.4927 2.3977 3.3753 2.4198 1.8733 1.0780 1.2617 1.5190 1.3771 1.8160 1.2842 1.2393 1.0879 1.1397 1.2749 1.3894 1.5755 1.3954 1.2169 1.1024 1.0811 1.0681 1.0730 1.0426 1.0754 1.0920 1.8368 8.0389 1.0595 1.0590 1.0597 1.0363 1.0627 1.0946 1.0807 1.0814 1.1029 1.1013 1.1007 1.0993 1.1044 1.0897 1.0780 0.0004 0.0018 0.0072 0.0029 0.0096 0.0257 0.0222 0.0234 0.0688 0.0974 0.2441 0.0351 0.2922 0.1407 0.2521 1.0924 0.2964 0.3405 0.3127 0.6747 1.1336 1.4434 0.3374 0.7091 0.6825 0.6129 0.6661 1.0782 1.0733 0.8644 0.8969 1.8771 1.6524 1.6411 2.4103 1.7882 1.4413 0.8908 1.0659 1.2944 1.2265 1.6699 1.1978 1.2017 1.0641 1.1215 1.3056 1.4866 1.6964 1.5318 1.3870 1.3743 1.3575 1.3510 1.3683 1.3405 1.3896 1.4263 2.4459 12.5431 5.4302 5.4583 5.5015 5.3985 5.5633 5.7699 5.7500 5.7651 5.9695 6.0326 6.1121 6.1159 6.1608 6.4301 7.9513 1.3369 0.2911 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