Gaussian 09 GINC-KIMIK2072 CBGUSER 000297697 EM64L-G09RevD.01 21-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 223.01179999999988 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5857.inp" -scrdir="/scratch/" chk=000297697.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 14 5 7 10 14 10 6 7 15 8 9 10 16 11 17 12 18 13 19 13 20 21 22 23 24 1.8002 1.7774 1.3702 1.4557 1.2032 1.5016 1.5322 1.1228 1.4033 1.4025 1.5237 1.1228 1.3974 1.0897 1.3974 1.0905 1.3985 1.0893 1.3987 1.0894 1.0891 1.0951 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 1 1 1 6 6 7 5 5 8 2 2 2 5 5 10 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 11 11 12 3 3 3 22 22 23 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 7 15 7 15 15 8 9 9 5 10 16 10 16 16 11 17 17 12 18 18 4 7 7 13 19 19 13 20 20 12 21 21 22 23 24 23 24 24 116.6274 109.759 106.3583 106.0597 112.205 111.9439 110.1795 119.0433 121.0353 119.9192 108.5635 107.3366 108.313 111.9942 111.5366 108.9427 119.9178 120.2781 119.8021 119.8651 120.4692 119.6636 123.873 108.593 127.5216 120.1497 119.8244 120.0259 120.2155 119.794 119.9904 119.9324 120.0376 120.03 110.1533 102.4155 108.7639 112.0092 111.0336 112.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 1 1 7 7 15 15 1 1 1 6 6 6 15 15 15 5 5 9 9 5 5 8 8 2 2 5 5 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 7 22 23 24 8 9 8 9 8 9 2 10 16 2 10 16 2 10 16 11 17 11 17 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 1.9301 -179.2625 -50.2201 -169.5312 71.6817 -136.9066 43.639 105.068 -74.3865 -19.4144 161.1311 171.6106 53.2736 -69.1234 -68.3653 173.2977 50.9007 57.0887 -61.2483 176.3547 -179.4855 -0.0008 -0.0248 179.4599 179.5871 -0.9498 0.1373 179.6004 -65.1105 113.6411 53.9525 -127.2959 177.8151 -3.4333 -0.1028 179.894 -179.5899 0.4068 -0.1229 179.7996 -179.5903 0.3321 0.1176 -179.8714 -179.8791 0.1319 -0.0044 179.9846 -179.9267 0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5704 LenP2D= 18511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.88D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00391 0.00665 0.00773 0.01582 0.01995 0.02064 0.02087 0.02102 0.02108 0.02115 0.02116 0.02120 0.02129 0.03366 0.04438 0.04502 0.05930 0.06197 0.10179 0.10623 0.11070 0.11515 0.15049 0.15912 0.15998 0.16000 0.16003 0.16015 0.16039 0.16048 0.16813 0.18166 0.18834 0.21899 0.22006 0.22281 0.22857 0.23727 0.24554 0.25033 0.25129 0.26305 0.27126 0.30052 0.30472 0.31336 0.31613 0.33323 0.34201 0.34259 0.34474 0.34774 0.34872 0.34892 0.34912 0.35210 0.38103 0.41643 0.41769 0.45379 0.45850 0.45926 0.47215 0.52540 0.90615 RFO step: Lambda=-9.48400314D-08. 1 2 3 0.00101620 0.00000121 0.00000000 0.00000116 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.68231 3.60818 2.62050 2.80339 2.35941 2.84210 2.89251 2.07670 2.67817 2.68205 2.88784 2.07534 2.66861 2.07208 2.66321 2.07120 2.67019 2.06976 2.67556 2.06998 2.07031 2.08365 2.07560 2.08370 2.01786 1.91033 1.80628 1.79563 2.03640 1.96878 1.92338 2.07677 2.12616 2.08025 1.88168 1.86122 1.82854 2.01020 1.97490 1.89494 2.10366 2.08620 2.09329 2.09990 2.09653 2.08658 2.17239 1.93988 2.17074 2.09381 2.09284 2.09654 2.09790 2.09228 2.09300 2.09082 2.09679 2.09557 1.92026 1.82864 1.91715 1.94324 1.91099 1.94224 0.01312 3.13540 -1.03329 -3.12382 1.07161 -1.93122 1.20685 2.30948 -0.83564 0.05653 -3.08858 3.09333 1.01803 -1.17613 -1.09100 3.11689 0.92272 1.18349 -0.89181 -3.08597 -3.13461 -0.00181 0.01041 -3.13998 3.13734 -0.02468 -0.00778 3.11338 -1.34195 1.78035 0.74469 -2.41620 2.97949 -0.18140 -0.00632 3.13557 -3.13908 0.00281 0.00108 3.13873 -3.12020 0.01746 -0.00050 -3.13913 3.14080 0.00217 0.00311 -3.14145 -3.13455 0.00409 0.00002 -0.00002 -0.00010 0.00006 0.00014 0.00000 0.00004 0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00004 0.00005 0.00015 -0.00008 0.00010 -0.00001 0.00003 0.00000 -0.00011 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00007 0.00000 0.00000 0.00001 -0.00006 0.00018 0.00000 -0.00011 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00013 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00005 0.00029 0.00010 -0.00120 -0.00120 -0.00124 0.00068 0.00077 0.00063 0.00072 0.00069 0.00078 0.00052 0.00041 0.00049 0.00055 0.00044 0.00052 0.00054 0.00043 0.00050 0.00001 0.00010 -0.00008 0.00001 -0.00001 -0.00015 0.00008 -0.00006 0.00030 0.00011 0.00028 0.00009 0.00021 0.00002 0.00006 0.00005 -0.00003 -0.00003 -0.00006 -0.00001 0.00008 0.00013 -0.00003 -0.00013 -0.00003 -0.00013 0.00004 0.00013 -0.00001 0.00009 0.00006 -0.00012 -0.00016 0.00014 0.00010 0.00005 0.00013 0.00004 -0.00001 0.00006 -0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00008 -0.00010 -0.00006 -0.00013 0.00017 0.00007 -0.00002 0.00003 0.00001 -0.00004 0.00009 -0.00005 0.00012 0.00005 -0.00015 -0.00004 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00016 -0.00008 0.00004 0.00003 0.00005 0.00013 0.00014 0.00018 -0.00281 -0.00272 -0.00284 -0.00006 -0.00049 -0.00002 -0.00046 -0.00023 -0.00067 -0.00024 -0.00027 -0.00012 -0.00031 -0.00034 -0.00019 -0.00006 -0.00009 0.00005 -0.00002 -0.00031 0.00040 0.00012 -0.00003 0.00039 -0.00047 -0.00005 0.00043 0.00047 0.00054 0.00058 0.00034 0.00038 -0.00017 -0.00009 0.00012 0.00020 0.00030 0.00019 -0.00012 -0.00022 -0.00001 0.00016 -0.00009 0.00008 -0.00006 -0.00023 0.00005 -0.00012 0.00021 -0.00027 -0.00011 0.00019 0.00025 -0.00003 0.00023 0.00003 0.00001 0.00005 -0.00019 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00010 -0.00003 -0.00013 0.00019 0.00010 -0.00009 0.00002 0.00001 -0.00003 0.00002 0.00012 0.00012 -0.00005 -0.00014 -0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00003 0.00001 -0.00011 0.00018 -0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00020 -0.00011 0.00005 0.00005 0.00002 0.00017 0.00043 0.00028 -0.00401 -0.00391 -0.00408 0.00062 0.00028 0.00061 0.00026 0.00046 0.00011 0.00028 0.00014 0.00036 0.00025 0.00011 0.00033 0.00048 0.00034 0.00056 -0.00001 -0.00021 0.00032 0.00012 -0.00004 0.00023 -0.00039 -0.00011 0.00073 0.00058 0.00082 0.00066 0.00055 0.00040 -0.00011 -0.00003 0.00009 0.00017 0.00024 0.00017 -0.00003 -0.00010 -0.00004 0.00003 -0.00012 -0.00005 -0.00002 -0.00010 0.00004 -0.00003 3.68252 3.60792 2.62039 2.80357 2.35967 2.84207 2.89274 2.07673 2.67818 2.68210 2.88764 2.07531 2.66861 2.07207 2.66322 2.07119 2.67020 2.06976 2.67555 2.06998 2.07031 2.08364 2.07558 2.08367 2.01783 1.91023 1.80625 1.79550 2.03660 1.96887 1.92329 2.07679 2.12617 2.08021 1.88170 1.86134 1.82866 2.01015 1.97476 1.89490 2.10366 2.08616 2.09332 2.09993 2.09649 2.08659 2.17229 1.94006 2.17066 2.09382 2.09286 2.09651 2.09787 2.09230 2.09301 2.09083 2.09676 2.09558 1.92007 1.82854 1.91719 1.94329 1.91101 1.94241 0.01355 3.13568 -1.03730 -3.12773 1.06753 -1.93060 1.20713 2.31009 -0.83537 0.05699 -3.08847 3.09361 1.01817 -1.17577 -1.09075 3.11700 0.92305 1.18397 -0.89147 -3.08542 -3.13462 -0.00202 0.01073 -3.13985 3.13730 -0.02445 -0.00817 3.11327 -1.34121 1.78093 0.74551 -2.41553 2.98004 -0.18100 -0.00643 3.13554 -3.13899 0.00297 0.00132 3.13891 -3.12023 0.01736 -0.00054 -3.13910 3.14068 0.00212 0.00308 -3.14154 -3.13450 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000021 0.005675 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.946306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 14 5 7 10 14 10 6 7 15 8 9 10 16 11 17 12 18 13 19 13 20 21 22 23 24 1.9486 1.9094 1.3867 1.4835 1.2485 1.504 1.5306 1.0989 1.4172 1.4193 1.5282 1.0982 1.4122 1.0965 1.4093 1.096 1.413 1.0953 1.4158 1.0954 1.0956 1.1026 1.0984 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 1 1 1 6 6 7 5 5 8 2 2 2 5 5 10 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 11 11 12 3 3 3 22 22 23 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 7 15 7 15 15 8 9 9 5 10 16 10 16 16 11 17 17 12 18 18 4 7 7 13 19 19 13 20 20 12 21 21 22 23 24 23 24 24 115.615 109.4538 103.4924 102.8819 116.6774 112.8026 110.2013 118.9902 121.8203 119.1893 107.8121 106.6398 104.7676 115.1762 113.1534 108.5721 120.5309 119.5307 119.9365 120.3154 120.1221 119.5522 124.469 111.1469 124.3742 119.9662 119.9106 120.1232 120.2006 119.8788 119.9202 119.7952 120.1374 120.0671 110.023 104.7735 109.8443 111.3394 109.4914 111.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 1 1 7 7 15 15 1 1 1 6 6 6 15 15 15 5 5 9 9 5 5 8 8 2 2 5 5 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 7 22 23 24 8 9 8 9 8 9 2 10 16 2 10 16 2 10 16 11 17 11 17 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 0.7517 179.645 -59.2031 -178.9817 61.3988 -110.6507 69.1475 132.3234 -47.8784 3.2392 -176.9626 177.2347 58.3289 -67.3875 -62.5096 178.5846 52.8682 67.8091 -51.0968 -176.8132 -179.6 -0.1038 0.5964 -179.9074 179.7565 -1.4143 -0.4457 178.3835 -76.8878 102.0068 42.6676 -138.4378 170.7121 -10.3934 -0.3619 179.6549 -179.8561 0.1607 0.0619 179.8361 -178.774 1.0002 -0.0287 -179.859 179.9544 0.1241 0.1779 -179.9916 -179.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.01179999999988 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97423 1.01105 1.08396 0.92822 1.80143 1.80199 1.78503 0.22727 0.22741 0.22873 0.90815 0.91329 0.69838 0.91592 0.94011 0.57058 0.74383 1.22403 0.97415 1.01123 1.08776 0.92331 1.80272 1.80291 1.78275 0.22711 0.22718 0.22886 0.92529 0.92710 0.67046 0.93475 0.94283 0.51523 1.13233 0.85934 0.94838 0.87490 1.07845 1.13223 1.23482 0.25441 0.29675 0.43157 1.13246 0.85919 0.97742 0.82849 1.21250 1.15373 1.04193 0.31564 0.33085 0.32049 1.17441 0.81385 0.71752 0.85689 0.91103 0.91578 0.76243 0.11952 0.21933 0.18407 1.17434 0.81393 0.75476 0.34145 0.88012 0.83705 0.89216 -0.23321 -0.00642 -0.06738 1.17441 0.81381 0.72249 0.81035 0.88884 0.93897 0.77083 0.13166 0.22275 0.07905 1.17437 0.81400 0.75477 0.54368 0.92556 0.82042 0.87976 0.08803 0.23218 0.19286 1.17435 0.81400 0.75204 0.53560 0.92914 0.81373 0.88794 0.07315 0.19022 0.18300 1.17453 0.81396 0.80155 0.18899 0.91576 0.79372 0.77062 0.00488 0.07387 0.13686 1.17438 0.81412 0.75619 0.51101 0.92313 0.81503 0.88405 0.03338 0.16830 0.14550 1.17438 0.81411 0.75634 0.51478 0.92159 0.81836 0.88189 0.01194 0.20510 0.13641 1.17440 0.81414 0.75678 0.52319 0.94195 0.80931 0.86678 0.14700 0.15035 0.05510 1.17434 0.81430 0.75450 0.66514 0.70039 0.96070 0.98621 0.05714 0.18439 0.19918 0.49876 0.16023 0.49811 0.15713 0.51840 0.23515 0.51571 0.22905 0.51868 0.24808 0.51859 0.24890 0.51859 0.24581 0.51192 0.24211 0.51453 0.25024 0.51343 0.24204 -0.8460 1.4882 1.0098 1.9875 -82.1057 -96.3871 -96.6382 9.5781 3.6744 5.4607 9.6046 -4.6768 -4.9278 9.5781 3.6744 5.4607 -36.0363 8.2328 -22.4884 -12.3470 32.2294 17.2349 -20.9354 2.8121 -4.1705 -14.2393 -3082.5370 -487.6929 -858.8064 153.9117 -3.7562 -9.2529 60.3336 -83.3263 63.5667 -689.6731 -716.8542 -219.1191 44.5118 -10.5324 -0.9303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514134 0.000000 3.420164 3.252322 0.000000 3.814385 3.594532 2.332729 0.000000 1.948596 2.788652 2.852564 3.665507 0.000000 2.830379 3.261756 4.306618 4.949113 1.503976 0.000000 2.744394 1.909368 2.405680 2.459410 1.530648 2.583006 0.000000 3.818863 3.976836 5.042783 6.115574 2.517251 1.417226 3.738150 0.000000 3.416156 3.797601 5.268919 5.334837 2.554843 1.419279 3.123005 2.446391 0.000000 3.113916 2.766240 1.386711 1.248549 2.582311 3.948588 1.528177 4.998738 4.578397 0.000000 4.976757 4.962971 6.427224 7.352508 3.822343 2.456858 4.923462 1.412170 2.826910 6.290212 0.000000 4.669892 4.818999 6.603107 6.713813 3.843210 2.453519 4.471008 2.821910 1.409310 5.958372 2.447327 0.000000 5.329839 5.325048 7.101737 7.611587 4.341564 2.837918 5.222432 2.446257 2.449129 6.697733 1.413005 1.415848 0.000000 4.466771 4.535311 1.483488 2.752057 4.282863 5.761777 3.779810 6.466840 6.701273 2.429491 7.865365 8.056209 8.570585 0.000000 2.441212 3.028705 2.489812 3.995045 1.098944 2.179614 2.170779 2.627308 3.477560 2.782016 4.037465 4.632611 4.858586 3.861979 0.000000 2.996832 2.433263 3.327145 2.589710 2.207007 2.853903 1.098221 4.188242 2.862499 2.147200 5.186288 4.185655 5.187383 4.565573 3.106061 0.000000 4.008774 4.148859 4.758993 6.220281 2.710805 2.177778 3.989678 1.096496 3.439684 5.017910 2.177611 3.918404 3.439570 6.093169 2.352679 4.672334 0.000000 3.296760 3.864114 5.190230 4.791697 2.782062 2.185625 2.920758 3.442781 1.096034 4.262117 3.922759 2.170516 3.438912 6.541030 3.850493 2.306569 4.349465 0.000000 5.841541 5.732593 7.128898 8.261102 4.692763 3.447107 5.842177 2.176318 3.922174 7.144540 1.095268 3.441484 2.179351 8.525754 4.712322 6.198934 2.505520 5.018016 0.000000 5.373893 5.515698 7.413039 7.235701 4.725816 3.444841 5.160132 3.917284 2.173502 6.624502 3.439761 1.095388 2.179830 8.840790 5.603781 4.670358 5.013779 2.495636 4.346848 0.000000 6.371043 6.284932 8.188703 8.668755 5.437101 3.933477 6.287421 3.439926 3.441037 7.775816 2.179746 2.181552 1.095560 9.659536 5.932806 6.201075 4.345660 4.341456 2.512732 2.511115 0.000000 5.288910 4.579571 2.129939 2.719151 4.928892 6.362976 4.124314 7.122469 7.203378 2.713763 8.487926 8.553249 9.127482 1.102621 4.604830 4.809808 6.803281 6.969262 9.170957 9.282932 10.205426 0.000000 4.948570 5.045128 2.058670 3.814655 4.696770 6.123133 4.462739 6.611192 7.217111 3.306242 8.013366 8.517326 8.870422 1.098360 4.037293 5.370013 6.064665 7.200342 8.553555 9.382676 9.944915 1.817573 0.000000 4.282221 5.239702 2.127707 2.755223 4.576482 6.080005 4.134647 6.891689 6.921862 2.726893 8.288043 8.309701 8.917511 1.102647 4.290259 4.762184 6.587652 6.653714 8.999886 9.039023 10.012996 1.800818 1.816971 0.000000 0.9425430 0.3222229 0.2866778 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5679 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1456.51778910189 -1456.48347265747 0.034316444419 -1456.65088124730 -0.167408589838 -1456.63143671275 0.019444534551 -1456.74966201489 -0.118225302137 -1456.75459961233 -0.004937597442 -1456.75499471550 -0.000395103164 -1456.75507054458 -0.000075829079 -1456.75507449494 -0.000003950367 -1456.75527873342 -0.000204238475 -1456.75527878913 -0.000000055708 -1456.75527867838 0.000000110742 -1456.75527895742 -0.000000279038 -1456.75527898011 -0.000000022683 -1456.75527898167 -0.000000001564 -1456.75527898172 -0.000000000055 -1456.75527898172 0.000000000000 -1456.75527898 17 1.452407939101e+03 -5.654207117732e+03 1.637435926023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32844515e-01 5.85521512e-01 3.97294672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013960092 0.011541207 -0.038076923 -0.009471330 -0.011528834 0.043603929 -0.009235534 0.011087015 0.007341227 0.040130449 -0.045124105 -0.035723233 -0.006219357 0.006280501 0.028340615 0.003910893 0.005562017 0.003176409 0.004910801 -0.009026536 -0.035407632 0.002329174 0.003609382 0.003397719 0.001407437 -0.005803778 -0.004203233 -0.036393758 0.029347135 0.024869394 -0.006110476 0.003692290 0.008113849 -0.002830594 -0.006302104 -0.007217228 -0.010803354 -0.001340532 0.001216371 0.001039322 0.005465166 0.005149605 -0.002594878 -0.013145047 -0.005301215 0.003868895 0.012165562 0.005316071 0.002609538 0.002470107 0.002145486 0.002149707 -0.000106824 -0.002805488 -0.002438601 0.001699989 0.003101303 -0.002020297 -0.002345032 -0.002904791 -0.004490768 -0.000541446 0.000155695 0.004981594 -0.002325910 0.000156702 0.006423542 0.002789686 -0.000215100 0.004887504 0.001880091 -0.004229532 0.045124105 0.014565860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.77368244103 -1456.77374623219 -0.000063791166 -1456.77374472583 0.000001506363 -1456.77374669977 -0.000001973939 -1456.77374677271 -0.000000072942 -1456.77374680532 -0.000000032611 -1456.77374680635 -0.000000001027 -1456.77374680639 -0.000000000042 -1456.77374680643 -0.000000000043 -1456.77374681 9 1.451534814840e+03 -5.596149074294e+03 1.609006371993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97447 1.01177 1.08428 0.93300 1.80127 1.79852 1.78703 0.22782 0.22821 0.22924 0.89980 0.86285 0.71543 0.95296 0.91099 0.67347 0.74385 1.22400 0.97453 1.01157 1.08844 0.93007 1.80225 1.79834 1.78614 0.22765 0.22807 0.22915 0.91346 0.86267 0.70628 0.96043 0.89156 0.64122 1.13240 0.85929 0.95224 0.88856 1.07311 1.13767 1.20711 0.27294 0.32004 0.40835 1.13256 0.85912 0.98058 0.85384 1.20054 1.12131 1.04734 0.32796 0.35344 0.33329 1.17454 0.81382 0.72570 0.84809 0.90490 0.87231 0.75481 0.10537 0.15658 0.23547 1.17437 0.81400 0.75567 0.36097 0.87747 0.85973 0.85763 -0.22371 -0.08329 -0.04247 1.17453 0.81380 0.72756 0.82124 0.87949 0.88880 0.77524 0.10443 0.14433 0.16091 1.17440 0.81403 0.75489 0.56300 0.92084 0.84651 0.83972 0.10155 0.21230 0.20126 1.17438 0.81402 0.75364 0.54975 0.92649 0.84107 0.84532 0.06904 0.16835 0.19225 1.17462 0.81397 0.80312 0.21588 0.90387 0.77309 0.76134 -0.00323 0.08100 0.12734 1.17441 0.81415 0.75632 0.52147 0.91751 0.84485 0.84298 0.03458 0.13859 0.17210 1.17441 0.81413 0.75597 0.53023 0.91506 0.84908 0.84148 0.00563 0.18333 0.16497 1.17444 0.81415 0.75782 0.53567 0.93907 0.83206 0.82584 0.14411 0.10436 0.10579 1.17437 0.81432 0.75307 0.67376 0.68408 0.95939 0.98484 0.05742 0.19123 0.20030 0.50754 0.16157 0.50648 0.16356 0.51541 0.24769 0.51568 0.24984 0.51537 0.25209 0.51534 0.25321 0.51521 0.25044 0.50916 0.24342 0.51261 0.25105 0.50896 0.24155 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 Cl Cl O O C C C C C C C C C C H H H H H H H H H H -0.058979 -0.019678 -0.251720 -0.209985 -0.591599 0.649636 -0.490336 -0.428512 -0.334330 0.348999 -0.216946 -0.234293 -0.233301 -0.492789 0.330889 0.329961 0.236898 0.234479 0.232542 0.231454 0.234352 0.247423 0.236340 0.249493 0.00000 -5.14620219e-01 5.95570848e-01 5.62171289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3080 1.5138 1.4289 2.4585 -79.5744 -96.5698 -98.0666 9.6317 5.1247 7.5913 11.8292 -5.1662 -6.6630 9.6317 5.1247 7.5913 -40.2739 12.3844 -8.8770 -17.0152 38.2879 29.7141 -16.6524 3.9279 0.1146 -14.7565 -3147.1153 -722.2230 -730.2318 176.9637 56.3270 2.3305 104.6667 -46.8705 90.0420 -729.2872 -732.7615 -224.1064 64.7657 -1.0664 3.8833 0 -1456.7737468 9.805E-9 4.451E-5 8.7947177,-3.8409469,-4.9537709,7.1609029,3.8100708,5.6439286 C01 [X(C10H10Cl2O2)] -0.5146202 0.5955708 0.5621713 @ -0.000001644 -0.000000670 -0.000029265 0.000011486 0.000014716 -0.000005957 -0.000052622 -0.000136649 -0.000021181 0.000093549 -0.000083470 -0.000067324 -0.000055890 -0.000026982 0.000000642 0.000015265 0.000026867 0.000049925 0.000094447 -0.000011045 0.000013320 -0.000000948 0.000016293 -0.000013182 -0.000023128 -0.000007429 -0.000038770 -0.000140573 0.000160525 0.000124088 -0.000002225 -0.000005807 0.000003817 -0.000000578 -0.000011508 0.000007544 0.000010774 0.000004919 0.000004684 0.000105794 0.000055765 -0.000030993 0.000012882 0.000019418 -0.000003762 -0.000014025 0.000002444 0.000001266 0.000004396 -0.000002903 -0.000007903 -0.000000822 -0.000001746 0.000015581 -0.000001557 0.000008315 -0.000009283 -0.000004398 -0.000002089 0.000014077 -0.000001013 0.000007386 0.000006030 -0.000021754 0.000002357 0.000004917 -0.000019184 -0.000000877 -0.000017826 -0.000008234 -0.000027831 -0.000000445 223.01179999999988 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000297697 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01179999999988 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6471.inp" -scrdir="/scratch/" chk=000297697-Freq.chk nprocshared=4 mem=3GB #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 000297697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000061 0.067826 0.023792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.8341625311 176 400 176 60 60 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 24 24 24 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 0 223.01179999999988 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514134 0.000000 3.420164 3.252323 0.000000 3.814385 3.594532 2.332729 0.000000 1.948595 2.788652 2.852564 3.665508 0.000000 2.830379 3.261756 4.306618 4.949114 1.503976 0.000000 2.744393 1.909368 2.405680 2.459410 1.530648 2.583007 0.000000 3.818862 3.976836 5.042783 6.115574 2.517251 1.417226 3.738150 0.000000 3.416156 3.797601 5.268920 5.334837 2.554842 1.419279 3.123006 2.446390 0.000000 3.113915 2.766241 1.386712 1.248549 2.582311 3.948587 1.528177 4.998737 4.578397 0.000000 4.976756 4.962971 6.427225 7.352508 3.822342 2.456858 4.923462 1.412170 2.826909 6.290212 0.000000 4.669892 4.818999 6.603107 6.713813 3.843211 2.453519 4.471008 2.821910 1.409310 5.958373 2.447327 0.000000 5.329838 5.325048 7.101737 7.611586 4.341564 2.837918 5.222432 2.446256 2.449129 6.697732 1.413005 1.415848 0.000000 4.466771 4.535311 1.483487 2.752057 4.282863 5.761777 3.779809 6.466840 6.701273 2.429490 7.865364 8.056209 8.570585 0.000000 2.441212 3.028706 2.489812 3.995046 1.098944 2.179615 2.170779 2.627308 3.477560 2.782016 4.037466 4.632611 4.858585 3.861979 0.000000 2.996832 2.433264 3.327145 2.589710 2.207007 2.853903 1.098221 4.188242 2.862500 2.147200 5.186289 4.185656 5.187383 4.565572 3.106062 0.000000 4.008774 4.148859 4.758993 6.220281 2.710805 2.177779 3.989678 1.096497 3.439684 5.017910 2.177612 3.918404 3.439569 6.093169 2.352679 4.672335 0.000000 3.296760 3.864114 5.190230 4.791696 2.782062 2.185625 2.920758 3.442780 1.096034 4.262117 3.922759 2.170516 3.438913 6.541030 3.850493 2.306568 4.349465 0.000000 5.841540 5.732593 7.128898 8.261102 4.692763 3.447107 5.842177 2.176318 3.922174 7.144540 1.095268 3.441484 2.179351 8.525754 4.712322 6.198935 2.505520 5.018016 0.000000 5.373893 5.515698 7.413040 7.235701 4.725816 3.444842 5.160133 3.917285 2.173502 6.624503 3.439762 1.095388 2.179831 8.840790 5.603781 4.670359 5.013780 2.495637 4.346848 0.000000 6.371042 6.284931 8.188703 8.668755 5.437100 3.933476 6.287421 3.439926 3.441036 7.775816 2.179746 2.181551 1.095560 9.659536 5.932806 6.201075 4.345660 4.341456 2.512732 2.511115 0.000000 5.288910 4.579572 2.129939 2.719151 4.928892 6.362976 4.124314 7.122469 7.203379 2.713764 8.487926 8.553250 9.127482 1.102621 4.604831 4.809808 6.803282 6.969263 9.170957 9.282933 10.205426 0.000000 4.948569 5.045128 2.058669 3.814655 4.696770 6.123132 4.462738 6.611192 7.217111 3.306242 8.013366 8.517326 8.870421 1.098360 4.037292 5.370012 6.064664 7.200341 8.553554 9.382676 9.944915 1.817572 0.000000 4.282220 5.239702 2.127706 2.755223 4.576481 6.080005 4.134647 6.891688 6.921862 2.726893 8.288043 8.309701 8.917510 1.102647 4.290258 4.762184 6.587651 6.653714 8.999886 9.039023 10.012995 1.800818 1.816971 0.000000 C10H10Cl2O2 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 0 223.01179999999988 AuxInfo=1/0/N:14,13,11,12,8,9,6,5,7,10,1,2,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.1/rA:24ClClOO1CC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s7;s8;s9;s11s12;s3;s5;s7;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9425431 0.3222229 0.2866778 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= 6328 NPrTT= 31198 LenC2= 5679 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1456.54111241682 -1456.32137241486 0.219740001961 -1456.63169831982 -0.310325904954 -1456.65665857452 -0.024960254699 -1456.76167768366 -0.105019109144 -1456.77249068799 -0.010813004326 -1456.77343003980 -0.000939351811 -1456.77370161553 -0.000271575733 -1456.77371728222 -0.000015666695 -1456.77371978808 -0.000002505858 -1456.77371938813 0.000000399954 -1456.77371998334 -0.000000595210 -1456.77372014930 -0.000000165959 -1456.77372026594 -0.000000116646 -1456.77372026889 -0.000000002947 -1456.77372026912 -0.000000000226 -1456.77372026909 0.000000000026 -1456.77372026912 -0.000000000035 -1456.77372027 18 1.451534814472e+03 -5.596149276045e+03 1.609006578773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 2.74D+02 7.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 8.18D+01 1.82D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 3.78D-01 8.38D-02. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 1.21D-04 1.02D-03. 58 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 3.44D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 3.43D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 9.33D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.282 17.025 106.650 1.729 4.335 118.443 273.042 46.503 202.362 16.405 19.625 253.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.500S 2018-04-21T12:42:49.000+02:00 -100.70597 -100.69477 -18.82457 -18.77868 -10.05014 -9.99627 -9.98899 -9.96138 -9.93697 -9.92325 -9.92263 -9.92217 -9.92099 -9.92094 -9.18432 -9.17319 -7.01061 -6.99874 -6.99641 -6.99596 -6.98576 -6.98522 -1.02752 -0.94968 -0.82121 -0.78821 -0.76038 -0.70288 -0.69344 -0.69082 -0.65464 -0.60710 -0.56448 -0.54111 -0.52399 -0.48249 -0.47080 -0.44454 -0.43629 -0.42677 -0.42027 -0.40607 -0.39915 -0.39306 -0.38811 -0.37391 -0.36677 -0.34857 -0.33069 -0.32492 -0.32080 -0.31395 -0.27853 -0.27677 -0.26826 -0.26486 -0.26257 -0.24290 -0.24116 -0.23514 -0.09987 -0.07742 -0.05209 -0.03565 0.01106 0.02834 0.07919 0.08500 0.08824 0.08962 0.11549 0.12063 0.12919 0.13973 0.14628 0.15411 0.16400 0.16480 0.17975 0.19655 0.21064 0.21392 0.21995 0.22147 0.24423 0.25459 0.25719 0.26934 0.28620 0.29165 0.30227 0.31382 0.32549 0.33281 0.33898 0.34901 0.35393 0.36242 0.37563 0.37975 0.39022 0.39404 0.40343 0.41327 0.41894 0.43456 0.44422 0.44823 0.47064 0.48830 0.49827 0.50475 0.54537 0.59169 0.60027 0.60805 0.61764 0.63397 0.64506 0.65048 0.66621 0.69627 0.70615 0.71913 0.72706 0.75269 0.76121 0.81001 0.81715 0.82415 0.83398 0.84606 0.89307 0.90408 0.92193 0.94917 0.96197 1.00503 1.02582 1.03729 1.03921 1.04964 1.08416 1.10464 1.13835 1.15816 1.18251 1.21927 1.29124 1.30746 1.33316 1.47915 1.63410 1.70679 5.89352 5.90522 5.91423 5.91858 5.93385 5.93521 8.62494 8.74752 22.28360 22.40273 22.48751 22.51190 22.53943 22.57750 22.61000 22.64937 22.67012 22.76136 41.48465 41.52515 217.49454 217.62888 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 Cl Cl O O C C C C C C C C C C H H H H H H H H H H -0.058889 -0.019681 -0.251686 -0.209974 -0.591748 0.649714 -0.490225 -0.428468 -0.334425 0.348897 -0.216945 -0.234283 -0.233325 -0.492835 0.330869 0.329929 0.236907 0.234520 0.232535 0.231465 0.234364 0.247424 0.236358 0.249504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O C C C C C C C C C C -0.058889 -0.019681 -0.251686 -0.209974 -0.260879 0.649714 -0.160297 -0.191561 -0.099906 0.348897 0.015590 -0.002818 0.001039 0.240451 0.00000 4.89019906e-01 1.17910950e-02 8.34447412e-01 1.70281692e+02 1.70249659e+01 1.06650130e+02 1.72866417e+00 4.33530192e+00 1.18443202e+02 -9.6671 0.0014 0.0021 0.0025 5.1299 10.3007 31.0423 41.4524 60.3984 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 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 30.8773 41.3685 60.3960 69.3647 91.7085 110.6570 135.9371 155.1160 180.7452 206.6662 247.8315 271.4037 293.9286 325.4838 401.0239 470.9806 503.9816 555.9937 607.8945 619.3344 641.6347 680.4049 697.9287 739.8759 777.8541 801.0721 832.8992 847.6885 926.2443 976.7967 984.6861 990.7562 999.2212 1026.1020 1066.7218 1099.3860 1114.7875 1152.1359 1167.1201 1175.3562 1185.3087 1191.3286 1205.1422 1224.8961 1255.7962 1319.4843 1364.5073 1390.9913 1425.0769 1445.6952 1454.5903 1461.6805 1485.7371 1594.4688 1613.0319 1647.1977 3008.7738 3113.1745 3113.8634 3125.9227 3127.4852 3133.1795 3140.1242 3152.8331 3156.5589 3168.4735 4.4858 6.5746 4.9895 6.3891 3.1672 1.3623 6.7378 7.8624 5.3162 6.8668 6.7058 5.1371 6.9328 8.0683 2.7715 4.7718 4.0393 7.4042 6.9186 7.1109 5.3714 5.2198 1.6172 6.8206 2.3146 3.8074 4.7568 1.2612 1.4539 1.4030 7.8620 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