Gaussian 09 GINC-KIMIK2070 CBGUSER 000270846 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.92076099999997 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14613.inp" -scrdir="/scratch/" chk=000270846.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 000270846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 31 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 5 7 7 7 7 8 8 9 9 10 10 10 4 5 6 10 8 9 8 9 11 12 13 14 15 16 17 1.7631 1.7631 1.6526 1.6526 1.459 1.9638 1.4423 1.4423 1.5263 1.5263 1.1088 1.1147 1.1122 1.1067 1.1067 1.1122 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 8 8 8 9 9 11 4 4 4 7 7 13 5 5 5 7 7 15 1 1 1 2 2 3 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 10 6 10 10 8 9 9 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 2 3 17 3 17 17 107.5101 114.1047 100.5449 114.1051 100.5448 118.2783 117.6071 117.6064 111.905 110.2691 109.5687 110.2692 109.5685 105.0314 111.8764 101.5128 109.0962 111.8241 113.2948 108.5517 111.8753 109.0966 101.5129 113.2955 111.8241 108.5516 107.378 112.4919 107.61 112.4894 107.6099 109.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5 6 10 4 6 10 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 1 2 17 1 2 17 1 2 17 7 13 14 7 15 16 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 36.5257 164.1386 -68.184 -36.5281 -164.1407 68.1816 -64.2055 174.3759 55.0861 -174.4453 64.1361 -55.1538 60.6744 -60.7442 179.9659 -49.5973 -168.9783 76.5578 49.6019 -76.5536 168.9825 59.7875 172.8959 -64.041 -177.0831 -63.9748 59.0884 -61.9521 51.1563 174.2194 -59.7898 64.0389 -172.8976 177.0809 -59.0905 63.9731 61.9499 -174.2214 -51.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 3741 NPrTT= 17619 LenC2= 3439 LenP2D= 11115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.22D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00230 0.00675 0.01146 0.03700 0.04025 0.04805 0.05686 0.05816 0.06055 0.06276 0.07267 0.07278 0.08181 0.08713 0.09458 0.11229 0.11774 0.12155 0.12898 0.13525 0.13888 0.15743 0.15814 0.16711 0.19874 0.20184 0.23473 0.24669 0.26832 0.28607 0.29188 0.29252 0.31929 0.32211 0.32345 0.32371 0.32668 0.32903 0.32953 0.33221 0.37677 0.40884 0.41791 0.73045 RFO step: Lambda=-2.52931601D-08. 1 2 0.00038950 0.00000008 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.49980 3.49979 3.30038 3.30038 2.97584 3.62104 2.82185 2.82185 2.90347 2.90347 2.09305 2.08812 2.08102 2.09767 2.09767 2.08102 2.07510 1.83733 1.99097 1.79336 1.99097 1.79334 2.03224 2.09833 2.09834 1.95145 1.90155 1.91369 1.90154 1.91369 1.88047 1.95588 1.80493 1.90482 1.95547 1.93906 1.89833 1.95588 1.90481 1.80493 1.93905 1.95547 1.89833 1.95308 1.92462 1.86858 1.92462 1.86858 1.92274 0.42553 2.62135 -1.44616 -0.42551 -2.62133 1.44619 -1.10627 3.01129 0.95251 -3.01135 1.10621 -0.95257 1.08278 -1.08284 3.14157 -0.78019 -2.88960 1.37515 0.78015 -1.37518 2.88956 1.10452 3.12442 -1.03146 -3.07589 -1.05599 1.07132 -1.02179 0.99811 3.12542 -1.10450 1.03147 -3.12440 3.07591 -1.07130 1.05601 1.02181 -3.12540 -0.99810 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00014 -0.00014 0.00015 -0.00007 -0.00013 -0.00013 0.00003 0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00007 0.00005 0.00006 0.00005 0.00006 -0.00028 0.00005 0.00005 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00004 -0.00004 -0.00004 0.00026 -0.00041 -0.00026 -0.00053 0.00041 0.00026 0.00053 -0.00003 0.00013 0.00005 -0.00014 0.00001 -0.00007 -0.00009 0.00007 -0.00001 0.00023 0.00020 0.00019 -0.00023 -0.00019 -0.00020 0.00001 0.00007 0.00004 0.00002 0.00008 0.00005 -0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00008 0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00006 0.00002 0.00010 0.00002 0.00011 -0.00017 0.00003 0.00003 -0.00001 0.00006 -0.00003 0.00006 -0.00003 -0.00005 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00005 0.00006 -0.00005 0.00000 -0.00005 0.00000 0.00004 0.00011 0.00010 -0.00002 -0.00011 -0.00011 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00005 0.00000 0.00003 -0.00010 -0.00009 -0.00018 0.00001 0.00002 -0.00007 -0.00004 -0.00003 -0.00012 0.00010 0.00018 0.00009 -0.00001 0.00007 -0.00002 0.00004 0.00011 0.00003 -0.00001 -0.00001 -0.00021 -0.00021 0.00010 -0.00002 -0.00009 -0.00009 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00007 0.00017 0.00007 0.00017 -0.00045 0.00009 0.00009 -0.00004 0.00008 -0.00001 0.00008 -0.00001 -0.00010 0.00003 0.00005 0.00004 -0.00003 -0.00003 -0.00006 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00006 -0.00002 -0.00009 -0.00004 -0.00009 -0.00004 0.00030 -0.00030 -0.00015 -0.00055 0.00030 0.00015 0.00055 -0.00003 0.00012 0.00004 -0.00016 -0.00001 -0.00008 -0.00010 0.00005 -0.00002 0.00019 0.00017 0.00019 -0.00018 -0.00019 -0.00017 -0.00009 -0.00002 -0.00014 0.00003 0.00010 -0.00002 -0.00005 0.00002 -0.00010 0.00009 0.00014 0.00002 -0.00003 0.00002 -0.00010 0.00005 0.00009 -0.00002 3.49979 3.49979 3.30017 3.30016 2.97594 3.62102 2.82176 2.82176 2.90343 2.90343 2.09305 2.08814 2.08102 2.09768 2.09768 2.08102 2.07509 1.83735 1.99104 1.79352 1.99104 1.79351 2.03180 2.09841 2.09842 1.95141 1.90162 1.91368 1.90162 1.91368 1.88037 1.95591 1.80498 1.90485 1.95544 1.93903 1.89827 1.95592 1.90485 1.80498 1.93902 1.95544 1.89827 1.95306 1.92453 1.86854 1.92453 1.86854 1.92304 0.42522 2.62120 -1.44671 -0.42521 -2.62118 1.44673 -1.10630 3.01141 0.95256 -3.01151 1.10620 -0.95265 1.08269 -1.08278 3.14155 -0.78001 -2.88942 1.37534 0.77997 -1.37537 2.88939 1.10443 3.12440 -1.03160 -3.07586 -1.05589 1.07130 -1.02184 0.99813 3.12532 -1.10441 1.03161 -3.12438 3.07588 -1.07128 1.05591 1.02185 -3.12531 -0.99812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.001823 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.189327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 5 7 7 7 7 8 8 9 9 10 10 10 4 5 6 10 8 9 8 9 11 12 13 14 15 16 17 1.852 1.852 1.7465 1.7465 1.5747 1.9162 1.4933 1.4933 1.5364 1.5364 1.1076 1.105 1.1012 1.11 1.11 1.1012 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 8 8 8 9 9 11 4 4 4 7 7 13 5 5 5 7 7 15 1 1 1 2 2 3 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 10 6 10 10 8 9 9 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 2 3 17 3 17 17 105.2713 114.074 102.7518 114.0743 102.751 116.4389 120.2253 120.2259 111.81 108.9506 109.6462 108.9504 109.6464 107.7431 112.0636 103.4146 109.138 112.0404 111.0998 108.7662 112.0639 109.1378 103.4147 111.0996 112.0403 108.7663 111.9031 110.2728 107.0619 110.2724 107.0618 110.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 6 10 4 6 10 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 9 9 9 1 2 17 1 2 17 1 2 17 7 13 14 7 15 16 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 24.3808 150.1923 -82.8588 -24.3797 -150.191 82.8605 -63.3848 172.5342 54.5749 -172.5378 63.3812 -54.5781 62.0389 -62.0421 179.9985 -44.7018 -165.5616 78.7901 44.6996 -78.7922 165.5595 63.2846 179.0162 -59.098 -176.2355 -60.5039 61.3819 -58.5441 57.1875 179.0733 -63.2833 59.0991 -179.0152 176.2366 -61.381 60.5048 58.5452 -179.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.92076099999997 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0.48126 0.06226 0.00020 -0.00086 0.39045 -1.24283 0.00021 -0.00350 -1.44758 0.14936 -0.82948 0.00050 0.06771 2.96424 -0.00461 0.41032 0.63359 -0.00146 0.13106 -0.00048 0.27880 0.17142 0.08709 -0.00013 -0.00055 -0.14098 0.23856 -0.00001 0.04929 -0.10484 -0.00013 0.03436 -0.24054 -0.00002 -0.02091 0.00000 -0.06092 0.04811 0.00734 -0.01963 -0.00003 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22400 0.97444 1.01128 1.09074 0.91105 1.79482 1.78970 1.80342 0.22780 0.22810 0.22713 0.82503 0.76043 0.93362 0.76485 0.62073 0.94938 0.74385 1.22400 0.97444 1.01128 1.09073 0.91104 1.79485 1.78968 1.80342 0.22780 0.22810 0.22713 0.82530 0.76017 0.93360 0.76533 0.62026 0.94938 0.74222 1.22734 0.95351 1.02795 1.00922 0.23021 1.83153 1.82856 1.83550 0.16473 0.16604 0.16400 0.58841 0.54803 0.62248 0.22074 0.27195 0.14908 1.13232 0.85942 0.93235 0.94410 1.13949 1.15314 1.16022 0.35878 0.39806 0.38119 1.13232 0.85942 0.93235 0.94411 1.13951 1.15314 1.16021 0.35879 0.39804 0.38120 1.13256 0.85908 0.96507 0.98911 1.16075 1.18806 1.04759 0.43779 0.45406 0.32667 1.17422 0.81430 0.72517 0.61126 0.89136 0.85635 0.94490 0.11927 0.02387 0.23645 1.17438 0.81422 0.74596 0.61323 0.82956 0.95074 0.81818 0.11155 0.15680 0.10877 1.17438 0.81422 0.74595 0.61324 0.82957 0.95074 0.81818 0.11152 0.15678 0.10880 1.17439 0.81401 0.70082 0.97531 0.85287 0.76152 0.98294 0.19647 0.10260 0.30778 0.50517 0.26643 0.50376 0.24485 0.50964 0.23563 0.51561 0.27243 0.51561 0.27240 0.50964 0.23563 0.50278 0.17673 5.2958 -0.0003 -5.4996 7.6349 -75.3718 -82.5304 -86.9401 -0.0003 -0.4287 -0.0027 6.2423 -0.9163 -5.3260 -0.0003 -0.4287 -0.0027 119.2887 0.0133 7.8369 35.0582 0.0086 5.9894 41.6209 0.0061 4.4186 0.0020 -1494.4386 -638.7034 -554.4706 -0.0372 -106.5839 -0.0147 -0.0644 -81.3257 -0.0774 -335.3063 -352.5338 -198.7397 -0.0278 -38.4775 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.92076099999997 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.069021 0.000000 3.092071 3.092063 0.000000 3.454231 4.522348 1.746485 0.000000 4.522345 3.454154 1.746483 2.776185 0.000000 3.651091 3.651116 1.574746 2.788153 2.788156 0.000000 5.478527 5.478468 3.154404 2.512797 2.512801 4.380920 0.000000 4.429031 5.236936 2.811713 1.493259 3.048663 4.100534 1.536449 0.000000 5.236981 4.428961 2.811719 3.048670 1.493258 4.100536 1.536449 2.544696 0.000000 1.852012 1.852011 1.916174 2.863441 2.863424 2.972975 4.229429 3.618170 3.618178 0.000000 6.312580 6.312512 4.218206 3.455853 3.455855 5.486868 1.107593 2.166273 2.166271 5.086441 0.000000 6.006500 6.006452 3.360863 2.755075 2.755093 4.246255 1.104988 2.173312 2.173315 4.818862 1.787096 0.000000 5.055747 6.243546 3.668991 2.050737 4.043113 4.748998 2.200737 1.101228 3.513055 4.543631 2.533698 2.522231 0.000000 4.138290 5.013555 3.201466 2.132808 3.434430 4.655980 2.195637 1.110041 2.806149 3.381088 2.530043 3.104114 1.797612 0.000000 5.013626 4.138225 3.201488 3.434457 2.132804 4.655996 2.195634 2.806154 1.110041 3.381116 2.530032 3.104114 3.827133 2.610251 0.000000 6.243583 5.055671 3.668991 4.043111 2.050737 4.748988 2.200737 3.513054 1.101228 4.543639 2.533701 2.522229 4.373351 3.827134 1.797613 0.000000 2.414362 2.414361 2.515598 3.018633 3.018639 3.864300 3.911866 3.307876 3.307908 1.098095 4.586088 4.710600 4.268730 2.778552 2.778608 4.268773 0.000000 1.1838156 0.6112685 0.5284423 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= 137 137 137 137 137 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 17619 LenC2= 3408 LenP2D= 10877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 137 137 137 137 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1642.53147157507 -1642.15888332094 0.372588254136 -1642.73449131263 -0.575607991695 -1642.78659056314 -0.052099250511 -1642.86736252522 -0.080771962078 -1642.87246884901 -0.005106323787 -1642.87346081996 -0.000991970950 -1642.87359435057 -0.000133530610 -1642.87360968328 -0.000015332707 -1642.87361385422 -0.000004170942 -1642.87395558610 -0.000341731879 -1642.87395617066 -0.000000584565 -1642.87395605020 0.000000120458 -1642.87395625404 -0.000000203835 -1642.87395627207 -0.000000018035 -1642.87395627378 -0.000000001713 -1642.87395627390 -0.000000000119 -1642.87395627394 -0.000000000032 -1642.87395627392 0.000000000014 -1642.87395627 19 1.638698798666e+03 -5.715564770125e+03 1.522124711381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08354564e+00 -1.02203802e-04 -2.16370265e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.016044217 0.042528008 0.000367028 -0.016002453 -0.042545109 0.000351308 -0.008362193 -0.000020256 -0.103002927 0.008604064 0.025797026 0.010145549 0.008608460 -0.025792142 0.010156840 -0.064188994 0.000022097 0.120519353 0.014625878 0.000000036 0.000812515 0.022061895 0.023457025 -0.009606182 0.022059473 -0.023460177 -0.009599647 0.036463973 0.000020397 -0.002338819 -0.003707091 0.000000113 -0.001622014 -0.005630911 -0.000000288 -0.002682340 0.000471326 -0.006190623 -0.007667975 0.002279612 -0.001385971 -0.003327274 0.002277661 0.001385399 -0.003326978 0.000471301 0.006188083 -0.007669808 -0.003987785 -0.000003617 0.008491371 0.120519353 0.027768116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.91033463684 -1642.91035902322 -0.000024386380 -1642.91035156817 0.000007455046 -1642.91036057958 -0.000009011409 -1642.91036089571 -0.000000316124 -1642.91036092966 -0.000000033952 -1642.91036093090 -0.000000001238 -1642.91036093107 -0.000000000176 -1642.91036093108 -0.000000000010 -1642.91036093 9 1.637562757109e+03 -5.647454103305e+03 1.489050310475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 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 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 -100.730491 -100.730491 -76.515794 -18.810664 -18.810659 -18.762026 -10.041787 -9.989344 -9.989338 -9.940957 -9.208913 -9.208885 -7.035653 -7.035650 -7.020765 -7.020760 -7.020088 -7.020086 -6.486670 -4.703845 -4.702915 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22.416269 22.455980 22.508455 22.594910 41.422105 41.468420 41.498323 166.561748 217.447961 217.557089 137.016992 137.017081 106.132937 29.117284 29.118350 29.118465 15.957308 15.959525 15.960320 15.956725 21.398619 21.398624 20.478638 20.478738 20.498192 20.498299 20.499043 20.499081 15.606864 14.674427 14.669379 14.675939 2.435569 2.697950 2.783495 2.418334 3.161778 1.632745 2.337290 1.709441 1.889079 1.683414 1.238748 1.887646 1.276750 1.730508 1.247886 1.701390 2.101208 1.490032 1.880658 1.958644 1.931950 2.283196 2.349374 2.266718 2.323431 2.420816 2.334274 2.305707 2.318148 2.254369 3.065649 2.598483 2.983406 2.600554 2.304891 1.886510 1.765404 1.872634 1.308750 1.352394 2.086667 1.334591 1.470636 1.451686 1.606209 1.473692 1.337356 1.344444 1.243170 1.660916 1.612218 1.427255 1.864126 1.843199 1.737450 2.145852 2.393694 2.166222 2.429126 2.638120 1.998264 2.310936 2.624929 3.170245 3.068156 2.850144 3.117833 2.653575 3.026926 3.140724 2.588194 3.053829 2.921937 2.921737 2.994815 2.647296 2.817587 3.096557 3.110431 3.118688 2.981525 3.613202 2.987941 2.984933 2.922114 2.649255 2.721567 2.696661 2.838110 3.192060 2.666082 5.032392 4.735423 5.320475 11.466092 11.473408 11.537580 16.527524 16.628037 16.513632 16.566775 16.509781 16.586545 25.315842 34.730575 34.770471 57.406724 57.398377 57.396092 57.376940 105.851444 105.849752 105.845748 431.412063 561.663084 561.782595 1.637562757109D+03 PT753.800S 2018-03-16T12:25:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O C C C C H H H H H H H 0.119642 0.119638 1.418521 -0.459079 -0.459077 -0.560727 -0.397149 -0.323385 -0.323375 -0.868708 0.228400 0.251395 0.254730 0.211961 0.211989 0.254730 0.320493 0.00000 -18.76203 -10.04179 -9.98934 -9.98934 -9.94096 -9.20891 -9.20888 -7.03565 -7.03565 -7.02076 -7.02076 -7.02009 -7.02009 -6.48667 -4.70385 -4.70291 -4.70130 -0.98681 -0.94365 -0.90104 -0.83958 -0.77109 -0.75139 -0.65308 -0.65295 -0.59852 -0.52984 -0.48030 -0.47878 -0.45921 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10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22397 0.97475 1.01146 1.09549 0.91442 1.79567 1.78700 1.80376 0.22800 0.22868 0.22726 0.83212 0.72149 0.93609 0.80677 0.62242 0.96378 0.74387 1.22397 0.97475 1.01146 1.09549 0.91442 1.79568 1.78700 1.80376 0.22800 0.22869 0.22726 0.83216 0.72145 0.93609 0.80683 0.62237 0.96377 0.74229 1.22724 0.95480 1.02678 1.03078 0.28878 1.82949 1.82630 1.83303 0.16528 0.16666 0.16396 0.55907 0.51199 0.60482 0.25300 0.30085 0.15058 1.13248 0.85932 0.94306 0.95075 1.08414 1.11377 1.18687 0.35751 0.42443 0.42462 1.13248 0.85932 0.94306 0.95075 1.08412 1.11378 1.18687 0.35750 0.42443 0.42464 1.13277 0.85896 0.97544 1.00812 1.16189 1.16777 0.97073 0.46646 0.46636 0.34308 1.17424 0.81431 0.72643 0.61383 0.88916 0.85209 0.94364 0.12901 0.02534 0.23469 1.17446 0.81421 0.74834 0.61585 0.77720 0.94643 0.84444 0.10051 0.14840 0.11639 1.17446 0.81421 0.74834 0.61585 0.77720 0.94642 0.84446 0.10052 0.14837 0.11642 1.17458 0.81393 0.70862 0.97485 0.81449 0.72623 0.97690 0.18439 0.12883 0.26761 0.50636 0.27311 0.50711 0.23520 0.51297 0.23317 0.51381 0.28534 0.51381 0.28534 0.51297 0.23317 0.50401 0.16275 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O C C C C H H H H H H H 0.082992 0.082993 1.364291 -0.476950 -0.476952 -0.551591 -0.402734 -0.286238 -0.286234 -0.770448 0.220531 0.257684 0.253857 0.200850 0.200851 0.253856 0.333239 0.00000 2.08271338e+00 -1.59441744e-04 -2.25562144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2937 -0.0004 -5.7332 7.8034 -74.3045 -83.1222 -85.9897 0.0003 -0.1710 -0.0005 6.8343 -1.9834 -4.8509 0.0003 -0.1710 -0.0005 147.0660 0.0048 0.1072 42.2346 0.0027 2.7105 48.7183 0.0009 3.1538 0.0007 -1766.3780 -695.3440 -488.1986 -0.0359 -81.5332 -0.0277 0.0042 -48.3537 0.0054 -380.4767 -385.8216 -197.2604 -0.0030 -29.8224 -0.0063 0 -1642.9103609 5.951E-9 2.108E-5 5.0811564,-1.4746217,-3.6065347,0.000239,-0.1271273,-0.0004055 C01 [X(C4H7Cl2O3P1)] 2.0827134 -0.0001594 -2.2556214 @ 0.000010660 -0.000009972 -0.000019837 0.000010492 0.000009751 -0.000019984 0.000085730 -0.000000419 -0.000059063 -0.000021506 -0.000029823 0.000010400 -0.000021384 0.000030139 0.000011002 -0.000050775 -0.000000055 -0.000001097 -0.000026815 0.000000007 -0.000012867 -0.000002348 -0.000018610 0.000025952 -0.000002451 0.000018575 0.000025687 -0.000014304 0.000000348 -0.000000333 0.000015901 0.000000029 0.000026557 0.000001902 -0.000000026 0.000016745 -0.000000144 -0.000001193 0.000006120 0.000010881 0.000002218 0.000001558 0.000010885 -0.000002207 0.000001558 -0.000000174 0.000001186 0.000006055 -0.000006551 0.000000054 -0.000018452 197.92076099999997 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000270846 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H7Cl2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.92076099999997 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000270846-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 000270846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 31 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000046 0.009747 0.002843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.631774e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.9306667108 138 304 138 52 52 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.92076099999997 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.069021 0.000000 3.092071 3.092063 0.000000 3.454231 4.522348 1.746485 0.000000 4.522344 3.454154 1.746483 2.776184 0.000000 3.651091 3.651116 1.574746 2.788153 2.788156 0.000000 5.478527 5.478468 3.154405 2.512796 2.512801 4.380920 0.000000 4.429032 5.236936 2.811714 1.493259 3.048663 4.100535 1.536449 0.000000 5.236981 4.428962 2.811719 3.048669 1.493258 4.100536 1.536450 2.544696 0.000000 1.852012 1.852012 1.916174 2.863441 2.863424 2.972975 4.229429 3.618170 3.618177 0.000000 6.312579 6.312512 4.218207 3.455853 3.455855 5.486868 1.107593 2.166273 2.166272 5.086441 0.000000 6.006500 6.006453 3.360864 2.755075 2.755094 4.246255 1.104988 2.173312 2.173315 4.818863 1.787096 0.000000 5.055746 6.243546 3.668992 2.050737 4.043112 4.748997 2.200737 1.101228 3.513054 4.543630 2.533698 2.522231 0.000000 4.138289 5.013555 3.201466 2.132807 3.434429 4.655980 2.195637 1.110040 2.806149 3.381087 2.530043 3.104114 1.797611 0.000000 5.013626 4.138225 3.201488 3.434457 2.132804 4.655997 2.195635 2.806154 1.110041 3.381115 2.530033 3.104115 3.827133 2.610251 0.000000 6.243583 5.055671 3.668992 4.043111 2.050738 4.748988 2.200738 3.513055 1.101229 4.543639 2.533701 2.522230 4.373351 3.827134 1.797613 0.000000 2.414363 2.414361 2.515598 3.018633 3.018639 3.864301 3.911866 3.307877 3.307907 1.098095 4.586088 4.710601 4.268730 2.778552 2.778607 4.268773 0.000000 C4H7Cl2O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.92076099999997 AuxInfo=1/0/N:7,8,9,10,1,2,6,4,5,3/E:(2,3)(5,6)(8,9)/CRV:7.1,10.4/rA:17ClClP4OOO1CCCCHHHHHHH/rB:;;s3;s3;s3;;s4s7;s5s7;s1s2s3;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.1838156 0.6112685 0.5284423 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= 3741 NPrTT= 17619 LenC2= 3408 LenP2D= 10877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1642.54702772456 -1641.34407747650 1.202950248065 -1642.29446187801 -0.950384401514 -1642.90080629170 -0.606344413688 -1642.89050103894 0.010305252757 -1642.87379355125 0.016707487687 -1642.90869801868 -0.034904467426 -1642.91007839564 -0.001380376961 -1642.91012445765 -0.000046062006 -1642.91012505723 -0.000000599583 -1642.91030281698 -0.000177759752 -1642.91030311478 -0.000000297798 -1642.91030277859 0.000000336193 -1642.91030321243 -0.000000433846 -1642.91030323015 -0.000000017721 -1642.91030323133 -0.000000001176 -1642.91030323143 -0.000000000099 -1642.91030323145 -0.000000000021 -1642.91030323145 0.000000000003 -1642.91030323 19 1.637563050471e+03 -5.647454787289e+03 1.489050766876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346471. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.28D-15 1.85D-09 XBig12= 1.51D+02 4.47D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.28D-15 1.85D-09 XBig12= 4.94D+01 1.13D+00. 51 vectors produced by pass 2 Test12= 8.28D-15 1.85D-09 XBig12= 3.49D-01 8.87D-02. 51 vectors produced by pass 3 Test12= 8.28D-15 1.85D-09 XBig12= 5.01D-04 3.79D-03. 44 vectors produced by pass 4 Test12= 8.28D-15 1.85D-09 XBig12= 2.90D-07 1.07D-04. 7 vectors produced by pass 5 Test12= 8.28D-15 1.85D-09 XBig12= 3.16D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 8.28D-15 1.85D-09 XBig12= 2.50D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.429 -0.001 95.364 7.011 0.000 77.107 161.603 -0.001 188.965 21.026 0.000 153.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.900S 2018-03-16T12:27:28.000+01:00 -100.73048 -100.73048 -76.51578 -18.81065 -18.81065 -18.76202 -10.04178 -9.98934 -9.98934 -9.94097 -9.20891 -9.20888 -7.03564 -7.03564 -7.02076 -7.02075 -7.02008 -7.02008 -6.48666 -4.70383 -4.70290 -4.70128 -0.98680 -0.94364 -0.90103 -0.83958 -0.77109 -0.75140 -0.65307 -0.65295 -0.59852 -0.52984 -0.48030 -0.47877 -0.45921 -0.43871 -0.43281 -0.42819 -0.41803 -0.38603 -0.36400 -0.35713 -0.34008 -0.30583 -0.29885 -0.29369 -0.28856 -0.28560 -0.27147 -0.26264 -0.25975 -0.25051 -0.09226 -0.06699 -0.05635 -0.00275 0.00821 0.04539 0.05195 0.07576 0.07759 0.08526 0.08876 0.11287 0.12773 0.15578 0.16698 0.18050 0.19440 0.22435 0.24961 0.25649 0.25961 0.27676 0.29992 0.30189 0.32337 0.32938 0.35645 0.37716 0.41262 0.41739 0.46317 0.46774 0.51511 0.56732 0.60028 0.63083 0.63170 0.63958 0.69461 0.69803 0.71766 0.74463 0.74997 0.79236 0.79781 0.82391 0.86478 0.86699 0.90288 0.91556 0.92031 0.92119 0.97737 0.98179 1.01650 1.07092 1.07305 1.10270 1.12016 1.15996 1.27443 1.50125 1.53007 1.64476 4.62797 4.65916 4.72897 5.84074 5.85585 5.86553 5.87267 5.88388 5.89682 6.20523 8.58233 8.68190 22.41628 22.45599 22.50846 22.59491 41.42211 41.46843 41.49833 166.56176 217.44797 217.55710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O C C C C H H H H H H H 0.082958 0.082958 1.364613 -0.477056 -0.477059 -0.551641 -0.402967 -0.286133 -0.286129 -0.770363 0.220553 0.257726 0.253860 0.200812 0.200812 0.253859 0.333197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl P O O O C C C C 0.082958 0.082958 1.364613 -0.477056 -0.477059 -0.551641 0.075312 0.168539 0.168543 -0.437166 0.00000 -1.87263103e+00 5.79363732e-05 -2.43303526e+00 1.06429327e+02 -5.55207794e-04 9.53639436e+01 7.01127551e+00 2.27232458e-05 7.71072063e+01 -14.2981 -12.4866 -9.7272 -0.0016 -0.0013 0.0018 17.8532 35.6688 80.1752 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 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 15.0911 35.6613 80.0747 134.1337 148.1883 179.9880 217.3061 279.8955 289.2883 311.9160 328.2144 394.5402 399.8327 527.6578 580.6905 600.4898 636.0365 675.0635 722.4702 817.0173 861.1409 896.7808 919.0303 1017.8787 1061.6179 1080.0448 1106.4938 1155.9195 1175.0930 1178.4571 1219.1451 1247.8225 1342.1484 1356.1671 1357.3356 1432.7394 1464.6088 1475.9498 2970.8690 2973.8216 3002.1186 3070.8349 3092.2706 3096.1466 3109.8649 11.3327 4.5939 3.0240 6.1909 12.5411 12.1348 12.5172 8.7744 12.3540 1.9274 8.7943 6.4177 8.7710 2.0214 7.2755 8.5618 10.7234 10.8744 7.2823 3.1256 3.2296 1.5244 2.8980 3.6015 2.1785 8.6125 1.8194 1.0596 1.1168 1.2238 1.3032 1.1708 1.2008 1.4452 1.2547 1.0871 1.0818 1.0896 1.0682 1.0680 1.0621 1.0990 1.0970 1.1001 1.0875 0.0015 0.0034 0.0114 0.0656 0.1623 0.2316 0.3483 0.4050 0.6091 0.1105 0.5582 0.5886 0.8261 0.3316 1.4454 1.8190 2.5559 2.9198 2.2395 1.2293 1.4111 0.7223 1.4421 2.1985 1.4466 5.9192 1.3124 0.8342 0.9086 1.0013 1.1412 1.0741 1.2744 1.5661 1.3620 1.3148 1.3672 1.3985 5.5551 5.5647 5.6397 6.1059 6.1806 6.2131 6.1968 0.8652 5.1695 0.0556 1.3375 2.6413 1.9796 0.5250 3.2378 1.9265 6.0602 32.5831 6.9768 49.5224 2.4487 48.0966 77.6066 64.0508 127.3393 0.2280 69.8167 26.9360 1.1402 68.5916 207.3742 0.7806 110.1751 5.6586 7.2353 1.0265 14.0187 6.4698 5.0221 7.2629 2.6154 14.6236 19.0776 3.6504 10.0944 16.4044 78.7225 18.7592 19.6891 15.0378 18.8099 4.8216 17 17 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 0.19 0.03 0.26 -0.19 0.03 -0.26 0.00 -0.10 0.00 -0.07 -0.01 -0.13 0.07 -0.01 0.13 0.00 -0.25 0.00 0.00 0.18 0.00 -0.06 0.15 -0.13 0.06 0.15 0.13 0.00 -0.12 0.00 0.00 0.29 0.00 0.00 0.10 0.00 -0.11 0.17 -0.23 -0.06 0.24 -0.13 0.06 0.24 0.13 0.11 0.17 0.23 0.00 -0.34 0.00 0.08 0.00 0.06 0.08 0.00 0.06 0.00 0.00 -0.10 0.05 -0.01 -0.16 0.05 0.01 -0.16 -0.08 0.00 -0.07 -0.13 0.00 0.24 -0.17 0.00 0.06 -0.17 0.00 0.06 0.08 0.00 -0.01 -0.30 0.00 0.41 0.07 0.00 0.34 -0.14 0.00 0.17 -0.36 0.02 -0.04 -0.36 -0.02 -0.04 -0.14 0.00 0.17 0.14 0.00 -0.03 0.07 0.03 -0.05 -0.07 0.03 0.05 0.00 -0.04 0.00 -0.06 -0.01 0.04 0.06 -0.01 -0.04 0.00 -0.04 0.00 0.00 0.10 0.00 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