Gaussian 09 GINC-KIMIK2022 CBGUSER 000081778 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.6512609999999 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,9,14,8,1,7,5,6,4,3,2/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,14.4/rA:28ClSSP4OOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13552.inp" -scrdir="/scratch/" chk=000081778.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081778 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 35 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 6 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 4 9 8 9 5 6 7 15 16 10 11 17 18 12 19 13 20 14 21 14 22 23 24 25 26 27 28 1.7206 2.1013 1.8121 1.7899 1.8176 1.6258 1.6261 1.5071 1.4173 1.4175 1.3911 1.3912 1.093 1.0935 1.3949 1.0869 1.3948 1.0871 1.3948 1.0871 1.395 1.087 1.0927 1.0926 1.093 1.0928 1.093 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 2 2 2 5 5 6 4 4 3 3 10 2 2 2 3 3 17 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 5 5 5 23 23 24 6 6 6 26 26 27 2 3 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 5 6 7 6 7 7 15 16 10 11 11 3 17 18 17 18 18 12 19 19 13 20 20 14 21 21 14 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 105.0184 101.6879 110.6794 109.1741 110.1632 102.8291 111.5992 112.1829 120.0461 118.7845 119.7455 119.7229 120.5316 110.6982 108.3113 109.0379 110.3168 109.5624 108.8737 119.7306 121.5096 118.7578 119.7331 121.2343 119.0325 120.0087 119.1983 120.793 120.0054 119.2048 120.7897 120.0008 120.0086 119.9906 108.7064 110.1903 109.9434 109.0363 109.0673 109.8679 109.6142 108.4871 111.4052 108.7137 109.8168 108.7478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 9 9 8 8 8 2 6 7 2 5 7 4 4 4 4 4 4 3 3 11 11 3 3 10 10 8 8 19 19 8 8 20 20 10 10 21 21 11 11 22 22 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 9 9 9 8 8 9 9 9 5 5 5 6 6 6 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 7 3 17 18 10 11 2 17 18 15 15 15 16 16 16 23 24 25 26 27 28 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 1 13 1 13 1 12 1 12 176.0959 63.6055 -60.0036 179.1004 -59.835 58.5015 -59.9996 119.9824 179.9267 60.057 -59.7869 -176.9234 -60.4358 60.0042 57.5992 -59.9585 -179.9961 -175.9961 64.5699 -56.671 -81.2488 160.1778 40.504 179.9867 -0.5474 0.0049 179.4708 -179.9773 -0.0097 0.0045 179.9722 -0.0107 179.8866 -179.4913 0.406 -0.0081 179.9812 -179.9765 0.0129 179.9997 0.0071 0.1042 -179.8885 -179.9903 0.0024 0.0205 -179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 168 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 28 28 28 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= 9316 NPrTT= 44324 LenC2= 7373 LenP2D= 21961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00250 0.00355 0.00407 0.00570 0.00640 0.00891 0.01512 0.02085 0.02126 0.02153 0.02164 0.02173 0.02206 0.02254 0.02310 0.02347 0.06963 0.07784 0.08681 0.10065 0.10379 0.10617 0.10710 0.11184 0.12481 0.13249 0.13806 0.14201 0.14803 0.15713 0.15922 0.15982 0.16011 0.16021 0.16140 0.16436 0.16725 0.17151 0.18878 0.20457 0.21547 0.22252 0.22958 0.23134 0.24174 0.24704 0.25013 0.25656 0.26327 0.28557 0.29016 0.32995 0.33986 0.34316 0.34465 0.34515 0.34602 0.34611 0.34773 0.34944 0.35140 0.35188 0.35247 0.35367 0.36829 0.38174 0.40280 0.42442 0.42632 0.42877 0.45627 0.46368 0.46604 0.46914 0.47706 0.50537 0.72426 RFO step: Lambda=-3.62183000D-08. 1 2 3 0.00152630 0.00000163 0.00000000 0.00000145 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.44534 4.39919 3.59226 3.48989 3.54900 3.27634 3.23945 2.99960 2.79936 2.79980 2.67400 2.67338 2.08393 2.07790 2.67183 2.06864 2.67224 2.06697 2.66269 2.06667 2.66163 2.06658 2.07812 2.08555 2.08958 2.09051 2.07798 2.08387 1.66795 1.73694 1.77618 1.91085 1.96802 1.73190 2.06655 1.98602 2.06241 2.09021 2.09446 2.09131 2.09694 2.03096 1.88727 1.83379 1.85368 1.91651 1.94296 2.09796 2.09322 2.09196 2.09743 2.09020 2.09555 2.07117 2.10743 2.10457 2.07187 2.10703 2.10429 2.07591 2.07631 2.13096 1.82624 1.92915 1.93132 1.92661 1.92247 1.92597 1.92976 1.81977 1.92701 1.92334 1.92844 1.93303 -2.60305 1.85924 -0.37072 -1.55894 0.52409 2.60059 -1.56959 1.60490 -1.25616 2.92593 0.82321 1.30717 -3.01648 -0.86031 0.87695 -0.97417 3.09680 -3.12246 1.08669 -1.05223 -1.00130 -3.06811 1.13822 -3.11701 0.01412 -0.00842 3.12270 3.11758 -0.02277 0.00893 -3.13141 0.00205 3.13836 -3.12908 0.00723 -0.00305 3.14012 3.13729 -0.00273 3.14058 0.00393 0.00426 -3.13239 -3.14008 -0.00343 -0.00006 3.13659 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00006 -0.00003 0.00000 0.00001 0.00012 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00016 -0.00023 0.00024 0.00001 -0.00005 0.00021 -0.00017 0.00001 -0.00005 -0.00005 0.00005 0.00000 -0.00021 0.00008 0.00004 -0.00011 0.00015 0.00007 0.00002 0.00006 -0.00008 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00014 0.00002 -0.00003 0.00004 0.00006 0.00002 -0.00001 -0.00003 -0.00005 -0.00006 0.00014 -0.00058 -0.00050 -0.00047 0.00094 0.00072 0.00085 0.00151 0.00158 -0.00009 0.00003 -0.00006 -0.00063 -0.00045 -0.00059 0.00129 0.00150 0.00136 0.00249 0.00256 0.00257 0.00019 0.00025 0.00011 0.00013 -0.00004 0.00006 -0.00011 -0.00017 -0.00022 -0.00009 -0.00015 -0.00001 -0.00003 0.00016 0.00013 0.00008 0.00009 0.00013 0.00014 0.00003 -0.00001 0.00005 0.00002 -0.00006 -0.00003 -0.00007 -0.00004 -0.00001 0.00003 0.00007 -0.00004 -0.00002 0.00001 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00013 0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00009 0.00003 0.00004 0.00009 -0.00006 -0.00004 -0.00007 -0.00003 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00005 -0.00008 0.00003 -0.00005 0.00034 0.00032 0.00043 -0.00004 -0.00004 -0.00005 -0.00011 0.00002 -0.00001 0.00003 0.00000 -0.00090 -0.00088 -0.00096 -0.00015 -0.00020 -0.00022 0.00099 0.00099 0.00099 0.00006 0.00013 0.00016 0.00005 0.00016 -0.00008 0.00003 -0.00008 -0.00005 0.00005 0.00008 0.00009 0.00002 -0.00002 -0.00008 -0.00002 0.00000 -0.00006 -0.00004 -0.00020 -0.00007 -0.00013 0.00000 0.00017 0.00004 0.00015 0.00002 0.00000 -0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00004 -0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00005 0.00003 -0.00019 0.00024 0.00000 -0.00005 0.00027 -0.00026 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00028 0.00005 0.00008 -0.00006 0.00016 0.00006 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00012 0.00007 -0.00004 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00014 -0.00003 0.00008 -0.00025 -0.00019 -0.00004 0.00090 0.00068 0.00081 0.00140 0.00160 -0.00010 0.00006 -0.00006 -0.00152 -0.00133 -0.00154 0.00115 0.00130 0.00115 0.00348 0.00355 0.00356 0.00025 0.00039 0.00027 0.00018 0.00012 -0.00002 -0.00008 -0.00025 -0.00027 -0.00005 -0.00007 0.00008 -0.00001 0.00014 0.00005 0.00006 0.00008 0.00008 0.00011 -0.00017 -0.00007 -0.00008 0.00002 0.00010 0.00001 0.00007 -0.00002 3.44534 4.39915 3.59227 3.48982 3.54898 3.27637 3.23950 2.99957 2.79931 2.79979 2.67400 2.67338 2.08393 2.07787 2.67183 2.06865 2.67225 2.06696 2.66269 2.06667 2.66163 2.06658 2.07813 2.08556 2.08960 2.09055 2.07798 2.08384 1.66790 1.73697 1.77600 1.91109 1.96802 1.73185 2.06681 1.98577 2.06245 2.09020 2.09450 2.09130 2.09691 2.03068 1.88732 1.83387 1.85362 1.91667 1.94302 2.09799 2.09323 2.09192 2.09745 2.09022 2.09551 2.07116 2.10741 2.10460 2.07187 2.10703 2.10429 2.07593 2.07629 2.13095 1.82630 1.92902 1.93139 1.92656 1.92249 1.92599 1.92980 1.81978 1.92704 1.92320 1.92841 1.93311 -2.60330 1.85905 -0.37076 -1.55803 0.52477 2.60140 -1.56819 1.60650 -1.25625 2.92599 0.82315 1.30565 -3.01781 -0.86185 0.87810 -0.97287 3.09795 -3.11899 1.09025 -1.04866 -1.00104 -3.06772 1.13850 -3.11683 0.01423 -0.00844 3.12262 3.11733 -0.02304 0.00888 -3.13148 0.00213 3.13835 -3.12894 0.00728 -0.00299 3.14020 3.13737 -0.00262 3.14041 0.00386 0.00419 -3.13237 -3.13998 -0.00342 0.00001 3.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.005822 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.969852e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 6 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 4 9 8 9 5 6 7 15 16 10 11 17 18 12 19 13 20 14 21 14 22 23 24 25 26 27 28 1.8232 2.3279 1.9009 1.8468 1.878 1.7338 1.7142 1.5873 1.4814 1.4816 1.415 1.4147 1.1028 1.0996 1.4139 1.0947 1.4141 1.0938 1.409 1.0936 1.4085 1.0936 1.0997 1.1036 1.1058 1.1063 1.0996 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 2 2 2 5 5 6 4 4 3 3 10 2 2 2 3 3 17 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 5 5 5 23 23 24 6 6 6 26 26 27 2 3 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 5 6 7 6 7 7 15 16 10 11 11 3 17 18 17 18 18 12 19 19 13 20 20 14 21 21 14 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 95.5667 99.5196 101.7678 109.4834 112.759 99.2303 118.4044 113.7908 118.1674 119.7601 120.0038 119.8233 120.146 116.3652 108.1326 105.0686 106.2078 109.808 111.3235 120.2041 119.9325 119.8607 120.174 119.7597 120.0663 118.6693 120.7468 120.5833 118.7093 120.7238 120.5669 118.9407 118.9635 122.0952 104.6357 110.532 110.6563 110.3864 110.1496 110.3501 110.5669 104.2651 110.4098 110.1993 110.4914 110.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 9 9 8 8 8 2 6 7 2 5 7 4 4 4 4 4 4 3 3 11 11 3 3 10 10 8 8 19 19 8 8 20 20 10 10 21 21 11 11 22 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 9 9 9 8 8 9 9 9 5 5 5 6 6 6 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 7 3 17 18 10 11 2 17 18 15 15 15 16 16 16 23 24 25 26 27 28 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 1 13 1 13 1 12 1 -149.1438 106.5264 -21.2408 -89.3204 30.028 149.0031 -89.9312 91.954 -71.9724 167.6434 47.1663 74.8956 -172.8315 -49.2922 50.2455 -55.8158 177.4338 -178.904 62.263 -60.2881 -57.3701 -175.7896 65.2155 -178.5913 0.8087 -0.4827 178.9174 178.6239 -1.3046 0.5118 -179.4167 0.1173 179.8148 -179.2832 0.4142 -0.1747 179.9155 179.7536 -0.1562 179.9422 0.2251 0.2442 -179.4729 -179.9135 -0.1965 -0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.6512609999999 AuxInfo=1/0/N:15,16,12,13,10,11,9,14,8,1,7,5,6,4,3,2/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,14.4/rA:28ClSSP4OOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.699037 0.000000 6.292930 2.985888 0.000000 9.613975 2.101257 4.785845 0.000000 11.212056 3.077572 6.036550 1.625829 0.000000 9.449036 3.050217 5.259651 1.626074 2.541944 0.000000 9.398907 2.978207 5.189401 1.507082 2.592017 2.601144 0.000000 4.503047 4.454665 1.789883 5.883913 7.332970 6.093541 6.028186 0.000000 6.894695 1.812064 1.817611 3.110013 4.536459 3.559825 3.484070 2.797411 0.000000 3.999800 4.973102 2.758580 6.111898 7.613022 5.949112 6.331010 1.391144 3.254226 0.000000 3.999871 5.451798 2.758318 6.874434 8.324013 7.246385 6.796222 1.391201 3.858420 2.416009 0.000000 2.702992 6.294095 4.058780 7.269986 8.822278 7.009846 7.333484 2.409514 4.525589 1.394912 2.789690 0.000000 2.703217 6.678640 4.058548 7.921647 9.442481 8.139605 7.738477 2.409520 4.977655 2.789730 1.394826 2.415895 0.000000 1.720647 7.039374 4.572282 8.096404 9.666145 8.035459 7.980070 2.782399 5.251206 2.416078 2.416088 1.394812 1.394956 0.000000 12.157495 4.433645 7.339415 2.638064 1.417261 3.061136 3.178539 8.516307 5.733141 8.685995 9.504435 9.816099 10.547022 10.688906 0.000000 9.927275 3.439863 5.528210 2.621696 3.035051 1.417526 3.903773 6.468309 4.094722 6.222402 7.745745 7.340064 8.669026 8.490789 3.577344 0.000000 6.691380 2.392234 2.424453 3.220083 4.693722 3.133736 3.734010 2.980179 1.093012 2.937388 4.217955 4.163736 5.147634 5.125625 5.764318 3.541862 0.000000 6.678608 2.402528 2.414659 3.218224 4.735439 3.829141 3.087461 2.966514 1.093537 3.502715 3.736319 4.577057 4.758052 5.112248 5.820451 4.672032 1.778703 0.000000 4.844445 4.629074 2.915568 5.649438 7.093680 5.268893 6.069005 2.167263 3.070346 1.086871 3.409167 2.141465 3.876392 3.392443 8.126380 5.375907 2.447283 3.549953 0.000000 4.847778 5.501714 2.910224 7.035888 8.392936 7.632658 6.900775 2.164668 4.129183 3.407628 1.087130 3.876708 2.144571 3.394655 9.617354 8.176027 4.723925 3.943921 4.319369 0.000000 2.866180 6.894602 4.904970 7.686559 9.228619 7.201932 7.798803 3.389910 5.174327 2.146403 3.876705 1.087091 3.406376 2.163275 10.133673 7.450214 4.611789 5.273397 2.448146 4.963763 0.000000 2.866405 7.512366 4.904615 8.760418 10.265376 9.078180 8.467650 3.389867 5.868397 3.876643 2.146310 3.406235 1.086988 2.163284 11.368665 9.668689 6.133534 5.551190 4.963353 2.452794 4.313624 0.000000 13.150856 5.107335 8.079675 3.552970 2.048439 4.042324 4.132497 9.372607 6.575617 9.602280 10.354883 10.777554 11.453007 11.646458 1.092740 4.329201 6.668652 6.716950 9.033488 10.405957 11.117395 12.263235 0.000000 12.106877 4.791738 7.576778 2.931999 2.066727 2.731092 3.606726 8.643564 5.922561 8.639263 9.719360 9.720571 10.691798 10.692446 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71947 -88.11459 -88.10250 -76.51387 -18.80832 -18.80181 -18.73373 -9.97602 -9.96779 -9.96592 -9.96128 -9.95323 -9.93269 -9.93151 -9.93130 -9.93077 -9.20059 -7.71987 -7.70587 -7.02594 -7.01251 -7.01180 -6.49292 -5.74370 -5.73710 -5.72982 -5.72783 -5.72378 -5.71367 -4.70890 -4.70821 -4.70771 -1.03585 -0.98168 -0.91343 -0.84728 -0.80786 -0.78152 -0.72965 -0.71210 -0.69091 -0.66551 -0.65855 -0.59787 -0.58477 -0.55032 -0.53805 -0.49840 -0.48697 -0.47112 -0.45166 -0.44622 -0.43757 -0.43100 -0.42629 -0.41877 -0.41650 -0.40575 -0.40300 -0.38164 -0.36355 -0.36119 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97435 1.00996 1.08866 0.92311 1.78921 1.79931 1.80041 0.22793 0.22712 0.22751 0.75679 0.88508 0.89385 0.65322 0.85763 0.90961 0.74106 1.22732 0.97775 1.00800 1.07997 0.86217 1.78877 1.80204 1.80628 0.21162 0.21021 0.20902 0.58775 0.74668 0.80714 0.28090 0.75574 0.81234 0.74103 1.22737 0.97741 1.00793 1.07729 0.85359 1.78775 1.80342 1.80571 0.21232 0.20999 0.20980 0.56786 0.76696 0.79368 0.22585 0.68119 0.75729 0.74224 1.22732 0.95340 1.02701 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0.000000 6.471399 3.211155 0.000000 9.261220 2.327949 4.107750 0.000000 10.186900 3.173576 5.706758 1.733764 0.000000 9.369736 3.319644 4.477246 1.714245 2.626412 0.000000 10.006324 3.286024 4.111627 1.587320 2.853729 2.766507 0.000000 4.624957 3.669456 1.846768 5.277920 6.642884 5.547293 5.656050 0.000000 7.057339 1.900943 1.878048 3.145072 4.493067 4.176427 3.214673 2.843384 0.000000 4.106298 4.684367 2.833080 6.449238 7.774984 6.890486 6.679670 1.415019 3.624186 0.000000 4.106613 3.771694 2.830291 5.414539 6.599796 5.382366 6.137948 1.414693 3.643750 2.452403 0.000000 2.792073 5.582353 4.154435 7.536416 8.728896 7.901284 7.933091 2.452406 4.832914 1.413871 2.836797 0.000000 2.791931 4.837377 4.152464 6.667420 7.694591 6.619827 7.480095 2.451940 4.847407 2.836103 1.414088 2.465382 0.000000 1.823194 5.621876 4.648256 7.604725 8.669028 7.759252 8.255829 2.801763 5.315176 2.428155 2.428360 1.409036 1.408473 0.000000 10.769722 3.715330 6.415028 2.761362 1.481360 4.035668 3.382389 7.326097 4.883829 8.286553 7.434110 9.231129 8.469710 9.290506 0.000000 8.999045 3.642568 5.150012 2.766789 3.090340 1.481592 4.128477 5.783907 4.911606 7.162749 5.254745 7.960473 6.288812 7.558961 4.542516 0.000000 8.128265 2.476790 2.428851 2.891855 4.287508 4.115742 2.451298 3.796462 1.102769 4.519183 4.656109 5.803359 5.910978 6.371623 4.564860 5.125605 0.000000 6.659018 2.430939 2.477034 4.066203 5.206747 5.198787 4.124058 2.891201 1.099575 3.264016 3.816203 4.371563 4.799722 5.004949 5.367707 5.822872 1.818524 0.000000 4.968803 5.072147 2.957242 6.693621 8.079637 7.291784 6.674359 2.178630 3.668683 1.094680 3.443148 2.176825 3.930714 3.423377 8.477517 7.754337 4.374900 3.196866 0.000000 4.970332 3.463177 2.949314 4.795294 5.938704 4.510018 5.672791 2.175744 3.695948 3.441230 1.093791 3.930557 2.178495 3.423944 6.929515 4.256956 4.615949 4.133732 4.343224 0.000000 2.921860 6.486363 5.018366 8.473354 9.653746 8.927713 8.781001 3.447644 5.624497 2.185430 3.930377 1.093636 3.452790 2.179331 10.060289 9.027703 6.536137 5.025826 2.518047 5.024139 0.000000 2.921534 5.324788 5.015526 7.070909 7.949145 6.845262 8.047912 3.447046 5.645209 3.929649 2.185342 3.452729 1.093588 2.178610 8.796920 6.281305 6.703047 5.671874 5.024253 2.520802 4.350468 0.000000 11.416474 4.557852 7.407264 3.655742 2.055962 4.664630 4.393833 8.217435 5.897457 9.195154 8.200979 10.062683 9.157755 10.023349 1.099694 4.929211 5.643877 6.347526 9.445545 7.645877 10.900410 9.385105 0.000000 11.447429 4.295692 6.613082 3.025407 2.135230 4.382203 3.103659 7.733915 5.095732 8.652202 8.004725 9.701839 9.125694 9.892215 1.103625 5.165102 4.544653 5.600708 8.717262 7.534594 10.496852 9.539522 1.809106 0.000000 10.056440 3.216823 6.071554 3.012363 2.138410 4.464906 3.649685 6.808170 4.380398 7.646259 6.966424 8.526351 7.918671 8.627211 1.105759 4.901852 4.189412 4.670707 7.825020 6.596987 9.298484 8.293667 1.808255 1.813685 0.000000 7.932056 3.085602 4.644841 3.004936 3.471335 2.137869 4.440162 4.975893 4.443747 6.331945 4.309946 7.020459 5.258577 6.539636 4.796944 1.106252 4.884986 5.249909 7.013808 3.322818 8.090623 5.222094 5.238220 5.526167 4.910450 0.000000 9.343635 4.593800 5.593836 3.645766 4.069201 2.051137 4.814157 6.222528 5.671251 7.632649 5.612342 8.405621 6.614616 7.939954 5.544393 1.099617 5.876926 6.626897 8.253152 4.548663 9.490942 6.527100 5.895818 6.091913 5.970115 1.809144 0.000000 9.664832 4.040635 6.044692 3.061963 2.730471 2.133229 4.499168 6.641224 5.538497 7.979897 6.091080 8.734463 7.040574 8.298478 4.117542 1.102736 5.699760 6.380767 8.569279 5.128294 9.785418 6.970158 4.275111 4.835075 4.587477 1.814915 1.812341 0.000000 0.7240975 0.1323672 0.1266540 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 44324 LenC2= 7604 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.18D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2171.60417632074 -2171.08071629876 0.523460021984 -2171.80594959499 -0.725233296237 -2172.02072777911 -0.214778184119 -2172.09415651742 -0.073428738314 -2172.10565977845 -0.011503261027 -2172.10722270051 -0.001562922059 -2172.10747739717 -0.000254696662 -2172.10751897390 -0.000041576728 -2172.10753220525 -0.000013231352 -2172.10753537651 -0.000003171259 -2172.10783576095 -0.000300384444 -2172.10783581744 -0.000000056487 -2172.10783570540 0.000000112038 -2172.10783602569 -0.000000320287 -2172.10783604368 -0.000000017989 -2172.10783604420 -0.000000000518 -2172.10783604429 -0.000000000095 -2172.10783604428 0.000000000010 -2172.10783604 19 2.166748808498e+03 -8.242620563830e+03 2.352021835453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98133718e-01 1.10502584e+00 1.08355061e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036852564 0.020567284 -0.014661722 0.004725868 -0.054771982 0.057108258 0.002773813 -0.035310709 0.029297588 -0.010280093 -0.006996605 -0.015478482 0.020208532 -0.038414956 0.044727821 -0.008133307 0.048540970 -0.006538950 -0.017892411 -0.001264819 -0.083451063 0.011227076 0.002360675 -0.003125255 -0.003441954 0.033569164 -0.030059266 -0.000547575 0.011759765 0.003106613 -0.004177398 -0.011481900 -0.004200737 0.001248340 0.013797771 0.003446317 -0.009454542 -0.008263081 -0.004499237 0.022834183 -0.013338731 0.008743269 0.021894613 0.011815805 -0.012772216 0.001924827 0.014428348 0.025977247 -0.002353120 0.006128712 0.000152445 -0.000595257 0.000681961 -0.005295864 0.004029648 0.001529884 0.003392952 0.002981982 -0.004245064 -0.000765329 -0.002300022 0.004996979 0.000099856 -0.004457934 -0.001328057 -0.002720446 0.001954942 -0.004823186 0.003437789 0.002162329 0.009724293 0.000449978 0.000716102 0.001450636 -0.008483139 -0.005137864 -0.001844473 0.008058703 0.000550447 0.005280361 -0.001946163 0.006391338 -0.004549045 0.005999033 0.083451063 0.019015562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2172.17698934650 -2172.17700462953 -0.000015283031 -2172.17700439621 0.000000233321 -2172.17700473344 -0.000000337233 -2172.17700473987 -0.000000006428 -2172.17700474504 -0.000000005177 -2172.17700474545 -0.000000000405 -2172.17700474550 -0.000000000047 -2172.17700474543 0.000000000068 -2172.17700475 9 2.164881852397e+03 -8.243186370119e+03 2.353985873769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 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0.31214 -1.31577 0.25813 0.15024 0.05983 0.14060 -0.07756 -0.01789 0.09635 -0.01484 0.20272 -0.02957 -0.02685 -0.00406 -0.01650 -0.01474 -0.03404 -0.00030 0.05307 0.02558 0.00012 0.00417 0.00246 0.07826 -0.02868 0.01608 0.00228 0.00209 0.08579 0.04247 -0.16748 -0.00231 -0.00788 -0.00432 -0.00920 -0.01481 0.01365 -0.00170 0.01944 0.01574 -0.00602 0.00295 0.00036 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97460 1.01043 1.08854 0.92825 1.79221 1.79298 1.80231 0.22823 0.22809 0.22766 0.78806 0.79875 0.91430 0.76466 0.77574 0.96667 0.74114 1.22721 0.97934 1.00757 1.08515 0.88318 1.79281 1.79475 1.80510 0.21239 0.21209 0.21065 0.61483 0.64139 0.77212 0.55215 0.58400 0.88437 0.74107 1.22731 0.97827 1.00770 1.08050 0.86853 1.79367 1.80090 1.80007 0.21168 0.21071 0.21085 0.63842 0.72901 0.71834 0.42408 0.65109 0.63457 0.74234 1.22717 0.95566 1.02615 1.03005 0.43089 1.82869 1.83123 1.82767 0.16577 0.16449 0.16622 0.54188 0.57773 0.52688 0.36413 0.14905 0.32489 1.13247 0.85936 0.94166 0.95013 1.12495 1.20600 1.05687 0.40710 0.49629 0.33432 1.13247 0.85935 0.94475 0.94818 1.31432 1.04505 1.02991 0.52440 0.31682 0.35995 1.13276 0.85902 0.96962 1.01504 1.17813 0.93654 1.18455 0.49521 0.32632 0.49671 1.17444 0.81406 0.74064 0.61248 0.85538 0.86495 0.84613 0.08063 0.05664 0.17845 1.17442 0.81416 0.71324 0.90638 0.87918 0.85156 0.87959 0.23004 0.20166 0.22298 1.17443 0.81407 0.75822 0.52306 0.86204 0.92300 0.81446 -0.02516 0.18966 0.17711 1.17444 0.81405 0.76035 0.51654 0.89094 0.88207 0.82401 0.16096 -0.04937 0.21713 1.17439 0.81411 0.75564 0.51008 0.90249 0.87794 0.83395 0.17558 -0.04281 0.19296 1.17439 0.81410 0.75568 0.51047 0.86176 0.92839 0.82467 -0.00175 0.17762 0.14955 1.17453 0.81400 0.75409 0.63826 0.81839 0.84231 0.86638 0.03517 0.00186 0.14970 1.17438 0.81441 0.75077 0.67353 0.93559 0.98173 0.70487 0.17777 0.20413 0.06214 1.17438 0.81438 0.75190 0.67554 0.97838 0.68697 0.95756 0.18525 0.05597 0.19873 0.49718 0.15301 0.50416 0.17308 0.51229 0.22627 0.51205 0.22990 0.51061 0.22882 0.51073 0.22950 0.51098 0.24203 0.51057 0.24064 0.50977 0.25515 0.50971 0.26013 0.51060 0.23962 0.51034 0.23605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S S P O O O C C C C C C C C C H H H H H H H H H H H H -0.049332 -0.000243 0.273234 1.119113 -0.509145 -0.475190 -0.593902 -0.223796 -0.873227 -0.210891 -0.191115 -0.194335 -0.194879 -0.094698 -0.479334 -0.479071 0.349813 0.322755 0.261435 0.258048 0.260569 0.259775 0.246993 0.248785 0.235082 0.230165 0.249773 0.253617 0.00000 2.73556921e-01 -1.08936407e+00 -7.77212897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6953 -2.7689 -1.9755 3.4717 -123.2266 -133.3809 -117.3036 -17.7342 -5.2188 -13.4175 1.4105 -8.7439 7.3334 -17.7342 -5.2188 -13.4175 21.1290 -143.0426 -42.4445 -41.8828 -45.0958 -80.4097 1.6623 -47.1530 -21.3737 -10.7266 -8119.0620 -1741.3078 -828.4434 -1111.5811 -407.3455 -933.9349 -41.7228 -185.1377 -46.1073 -1791.7417 -1419.8296 -410.5512 -115.3575 -85.1100 -315.8431 0 -2172.1770047 4.63E-9 1.594E-5 1.0486411,-6.5008619,5.4522208,-13.184907,-3.8800729,-9.9755541 C01 [X(C9H12Cl1O3P1S2)] 0.2735569 -1.0893641 -0.7772129 @ -0.000011380 0.000004198 0.000004680 -0.000000580 0.000006466 0.000017076 -0.000005855 -0.000013387 0.000036192 -0.000024645 -0.000027500 -0.000016137 0.000029225 0.000004323 -0.000037428 -0.000003049 -0.000000132 -0.000002315 0.000007701 -0.000003440 0.000021119 0.000033317 0.000029790 -0.000009695 -0.000014587 0.000000892 -0.000060944 -0.000008284 -0.000003053 0.000012969 -0.000011690 -0.000000971 0.000002743 -0.000007997 0.000005564 0.000006975 0.000004672 -0.000006189 0.000007948 0.000006129 0.000016393 0.000000314 -0.000023204 -0.000034962 0.000019404 0.000052934 0.000011325 -0.000014504 0.000004095 0.000007820 0.000010312 0.000003822 0.000010386 0.000013527 0.000005075 0.000009713 0.000007986 0.000002409 -0.000005679 -0.000000338 -0.000001230 0.000013694 0.000008384 -0.000002658 0.000002269 0.000000063 -0.000000127 -0.000002514 -0.000012194 0.000011258 0.000007691 -0.000004486 -0.000014372 0.000007320 -0.000003391 -0.000016893 -0.000012233 0.000001510 -0.000010050 -0.000016048 -0.000005748 -0.000004038 -0.000011736 -0.000004020 286.6512609999999 AuxInfo=1/0/N:12,13,10,11,9,14,8,1,2,3;15,16,7,5,6,4/E:(1,2)(3,4);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;3.1/rA:28ClS1SPOOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000081778 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12ClO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.6512609999999 0 1 AuxInfo=1/0/N:12,13,10,11,9,14,8,1,2,3;15,16,7,5,6,4/E:(1,2)(3,4);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;3.1/rA:28ClS1SPOOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32604.inp" -scrdir="/scratch/" chk=000081778-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081778 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 35 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000089 0.095025 0.032109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.1416414081 216 480 216 77 77 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.6512609999999 AuxInfo=1/0/N:12,13,10,11,9,14,8,1,2,3;15,16,7,5,6,4/E:(1,2)(3,4);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;3.1/rA:28ClS1SPOOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.200169 0.000000 6.471400 3.211155 0.000000 9.261221 2.327950 4.107750 0.000000 10.186900 3.173576 5.706757 1.733764 0.000000 9.369736 3.319644 4.477246 1.714245 2.626412 0.000000 10.006324 3.286024 4.111626 1.587320 2.853728 2.766506 0.000000 4.624958 3.669456 1.846768 5.277920 6.642884 5.547293 5.656049 0.000000 7.057339 1.900943 1.878048 3.145072 4.493066 4.176426 3.214673 2.843384 0.000000 4.106298 4.684367 2.833080 6.449238 7.774984 6.890486 6.679670 1.415019 3.624186 0.000000 4.106613 3.771694 2.830291 5.414539 6.599795 5.382366 6.137947 1.414694 3.643750 2.452403 0.000000 2.792073 5.582353 4.154435 7.536416 8.728895 7.901284 7.933091 2.452406 4.832914 1.413871 2.836797 0.000000 2.791931 4.837376 4.152464 6.667420 7.694591 6.619826 7.480095 2.451941 4.847407 2.836103 1.414087 2.465383 0.000000 1.823194 5.621876 4.648256 7.604725 8.669028 7.759251 8.255829 2.801763 5.315177 2.428155 2.428361 1.409036 1.408474 0.000000 10.769722 3.715330 6.415028 2.761362 1.481359 4.035668 3.382389 7.326097 4.883829 8.286553 7.434110 9.231129 8.469710 9.290506 0.000000 8.999045 3.642568 5.150012 2.766790 3.090341 1.481592 4.128476 5.783907 4.911606 7.162750 5.254745 7.960473 6.288812 7.558961 4.542516 0.000000 8.128266 2.476791 2.428851 2.891855 4.287508 4.115742 2.451298 3.796462 1.102769 4.519183 4.656109 5.803359 5.910978 6.371623 4.564860 5.125606 0.000000 6.659018 2.430939 2.477034 4.066203 5.206746 5.198786 4.124058 2.891200 1.099575 3.264016 3.816203 4.371562 4.799722 5.004949 5.367707 5.822872 1.818524 0.000000 4.968803 5.072147 2.957242 6.693621 8.079637 7.291783 6.674359 2.178630 3.668682 1.094680 3.443148 2.176825 3.930714 3.423377 8.477516 7.754337 4.374900 3.196866 0.000000 4.970332 3.463176 2.949314 4.795294 5.938704 4.510018 5.672790 2.175744 3.695947 3.441230 1.093791 3.930557 2.178494 3.423945 6.929515 4.256956 4.615949 4.133731 4.343224 0.000000 2.921860 6.486363 5.018366 8.473354 9.653746 8.927713 8.781001 3.447644 5.624498 2.185430 3.930378 1.093636 3.452791 2.179331 10.060289 9.027703 6.536137 5.025826 2.518047 5.024140 0.000000 2.921534 5.324788 5.015527 7.070909 7.949145 6.845262 8.047912 3.447047 5.645209 3.929650 2.185342 3.452730 1.093588 2.178610 8.796920 6.281306 6.703047 5.671874 5.024254 2.520803 4.350468 0.000000 11.416475 4.557853 7.407265 3.655742 2.055962 4.664630 4.393833 8.217435 5.897457 9.195154 8.200979 10.062684 9.157755 10.023349 1.099695 4.929211 5.643878 6.347526 9.445545 7.645876 10.900410 9.385106 0.000000 11.447429 4.295693 6.613083 3.025406 2.135230 4.382203 3.103659 7.733915 5.095732 8.652202 8.004726 9.701839 9.125694 9.892215 1.103626 5.165102 4.544653 5.600709 8.717262 7.534594 10.496853 9.539522 1.809106 0.000000 10.056441 3.216824 6.071554 3.012364 2.138410 4.464906 3.649685 6.808170 4.380399 7.646259 6.966425 8.526351 7.918671 8.627212 1.105759 4.901852 4.189413 4.670708 7.825020 6.596987 9.298485 8.293668 1.808256 1.813685 0.000000 7.932056 3.085601 4.644841 3.004936 3.471335 2.137869 4.440162 4.975894 4.443747 6.331946 4.309946 7.020459 5.258577 6.539636 4.796944 1.106252 4.884987 5.249909 7.013808 3.322818 8.090623 5.222095 5.238220 5.526167 4.910450 0.000000 9.343636 4.593799 5.593836 3.645766 4.069201 2.051137 4.814157 6.222528 5.671250 7.632649 5.612342 8.405622 6.614615 7.939954 5.544392 1.099617 5.876926 6.626897 8.253152 4.548663 9.490943 6.527101 5.895818 6.091913 5.970115 1.809144 0.000000 9.664832 4.040635 6.044692 3.061963 2.730471 2.133229 4.499168 6.641224 5.538497 7.979897 6.091080 8.734463 7.040574 8.298479 4.117542 1.102736 5.699760 6.380767 8.569279 5.128294 9.785419 6.970159 4.275111 4.835074 4.587477 1.814915 1.812340 0.000000 C9H12ClO3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.6512609999999 AuxInfo=1/0/N:12,13,10,11,9,14,8,1,2,3;15,16,7,5,6,4/E:(1,2)(3,4);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;3.1/rA:28ClS1SPOOO1C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3;s2s3;s8;s8;s10;s11;s1s12s13;s5;s6;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7240975 0.1323672 0.1266540 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= 9316 NPrTT= 44324 LenC2= 7604 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.18D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2171.69765193918 -2171.13174572333 0.565906215848 -2171.74499981314 -0.613254089809 -2171.98763012026 -0.242630307117 -2172.15848084023 -0.170850719971 -2172.16976990532 -0.011289065094 -2172.17637439672 -0.006604491399 -2172.17689859729 -0.000524200569 -2172.17692835310 -0.000029755805 -2172.17693419468 -0.000005841584 -2172.17695532123 -0.000021126546 -2172.17694914439 0.000006176832 -2172.17695609252 -0.000006948128 -2172.17695605672 0.000000035798 -2172.17695622550 -0.000000168771 -2172.17695623045 -0.000000004959 -2172.17695623073 -0.000000000278 -2172.17695623083 -0.000000000102 -2172.17695623081 0.000000000028 -2172.17695623 19 2.164881951319e+03 -8.243186251292e+03 2.353985702334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752375. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.23D-14 1.15D-09 XBig12= 4.65D+02 9.50D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.23D-14 1.15D-09 XBig12= 1.20D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 1.23D-14 1.15D-09 XBig12= 1.25D+00 1.45D-01. 84 vectors produced by pass 3 Test12= 1.23D-14 1.15D-09 XBig12= 1.17D-03 4.44D-03. 72 vectors produced by pass 4 Test12= 1.23D-14 1.15D-09 XBig12= 3.25D-07 4.78D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.15D-09 XBig12= 3.13D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.15D-09 XBig12= 4.46D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.830 -7.541 164.900 13.198 4.788 125.846 425.450 -34.926 355.319 62.930 -5.772 242.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.900S 2017-06-13T06:21:49.000+02:00 -100.71227 -88.11292 -88.09988 -76.51258 -18.81098 -18.81054 -18.76814 -9.98214 -9.96805 -9.96355 -9.96272 -9.95422 -9.93572 -9.93533 -9.93521 -9.93434 -9.19128 -7.71300 -7.70076 -7.01706 -7.00335 -7.00292 -6.48322 -5.73590 -5.73209 -5.72419 -5.72253 -5.71947 -5.70940 -4.69966 -4.69960 -4.69850 -0.98378 -0.94515 -0.89936 -0.82400 -0.78193 -0.74975 -0.70523 -0.70178 -0.67153 -0.64845 -0.64291 -0.58446 -0.57786 -0.54432 -0.53138 -0.47216 -0.47134 -0.44827 -0.43890 -0.42821 -0.42642 -0.41995 -0.41351 -0.40362 -0.40315 -0.39894 -0.38962 -0.36978 -0.36739 -0.35210 -0.34241 -0.33608 -0.31939 -0.31043 -0.30466 -0.29286 -0.27789 -0.26970 -0.26453 -0.26030 -0.25648 -0.25321 -0.23932 -0.23003 -0.21190 -0.10968 -0.06937 -0.06425 -0.03797 -0.02446 -0.01662 -0.00851 0.01063 0.01768 0.04070 0.07108 0.07482 0.07586 0.09405 0.10746 0.11390 0.11567 0.13513 0.13803 0.14932 0.15935 0.16314 0.16676 0.16950 0.17240 0.18899 0.19580 0.20766 0.22700 0.22718 0.23911 0.24311 0.25171 0.26180 0.27884 0.28351 0.28826 0.29562 0.30612 0.31410 0.31634 0.33083 0.33718 0.35040 0.36939 0.37902 0.38033 0.39132 0.39157 0.39695 0.40347 0.41503 0.43681 0.45940 0.48066 0.48634 0.49607 0.50946 0.52026 0.55619 0.56529 0.58001 0.59089 0.59626 0.60080 0.61425 0.62302 0.64128 0.67349 0.67747 0.68584 0.70519 0.71156 0.71907 0.73825 0.75382 0.76417 0.77401 0.78239 0.82583 0.83816 0.84538 0.87312 0.89085 0.90617 0.92313 0.93201 0.93385 0.94946 0.98267 0.99384 1.01654 1.03634 1.05114 1.07366 1.07666 1.08728 1.09886 1.12437 1.15424 1.16926 1.19485 1.31270 1.43178 1.46478 1.47638 1.61046 4.61302 4.64547 4.71066 5.10822 5.13468 5.14887 5.15897 5.18338 5.20884 5.86566 5.89670 5.90065 6.18816 7.29255 7.46244 8.79071 22.25332 22.47346 22.47688 22.48237 22.51817 22.54524 22.61128 22.65202 22.75098 41.41020 41.44098 41.48444 166.54274 191.51751 191.71083 217.69003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S S P O O O C C C C C C C C C H H H H H H H H H H H H -0.049344 -0.000326 0.273201 1.119553 -0.509172 -0.475246 -0.594004 -0.223718 -0.873497 -0.210870 -0.191111 -0.194419 -0.194860 -0.094623 -0.479397 -0.479149 0.349872 0.322818 0.261412 0.258048 0.260579 0.259761 0.246998 0.248795 0.235100 0.230170 0.249787 0.253640 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 15 16 Cl S S P O O O C C C C C C C C C -0.049344 -0.000326 0.273201 1.119553 -0.509172 -0.475246 -0.594004 -0.223718 -0.200807 0.050542 0.066936 0.066160 0.064901 -0.094623 0.251497 0.254449 0.00000 1.83101745e-02 -8.61126004e-01 1.05985516e+00 2.59830206e+02 -7.54073234e+00 1.64899676e+02 1.31984593e+01 4.78805697e+00 1.25846354e+02 -8.5039 -4.8686 0.0026 0.0028 0.0028 4.1858 14.2573 19.9688 22.2342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9666 19.8195 21.9406 27.7493 56.7208 68.2136 72.2286 94.1796 105.8962 132.0068 138.0214 162.0855 194.5607 204.9072 222.4728 237.7357 267.1532 293.9304 299.9441 330.0143 345.3188 350.4251 384.4207 410.9430 432.1115 491.6591 504.3785 583.7060 614.1516 619.5970 640.5273 679.0408 702.3221 715.4546 818.1483 827.2438 844.3235 952.1659 964.5620 966.9543 970.1764 991.6555 1043.9039 1067.3242 1073.1011 1097.1976 1112.0609 1116.2253 1127.8391 1130.2682 1173.1112 1177.1559 1244.2198 1280.6082 1357.8522 1376.6920 1382.0884 1422.1807 1426.4537 1454.2115 1457.0167 1458.0398 1469.9932 1471.5470 1573.6864 1577.4519 2983.8544 2984.3499 3034.1491 3088.4192 3092.1931 3133.3091 3136.3627 3136.6950 3151.7512 3158.3896 3174.0165 3178.8719 6.1621 5.4389 5.1611 7.8234 7.9696 3.5221 3.1650 1.2876 3.8447 3.5659 1.2684 4.0925 5.2032 5.0522 5.3943 6.2639 11.6024 6.0785 14.8954 5.0351 5.4454 8.1156 7.4036 2.8871 9.8222 4.4318 4.4975 8.3068 9.7140 7.1708 8.8767 10.8094 3.7898 7.1725 1.4269 1.2428 1.6123 1.3368 10.9258 1.3831 11.0582 5.7579 15.9067 5.5775 2.0600 1.3631 1.2431 1.2452 1.2854 1.2934 1.0295 1.1137 1.0967 1.2368 4.7085 3.7793 1.0917 1.1209 1.1201 2.1971 1.0503 1.0506 1.0537 1.0529 6.3894 7.9616 1.0313 1.0308 1.0562 1.1044 1.1021 1.1033 1.1095 1.1047 1.0892 1.0888 1.0968 1.0979 0.0005 0.0013 0.0015 0.0035 0.0151 0.0097 0.0097 0.0067 0.0254 0.0366 0.0142 0.0633 0.1160 0.1250 0.1573 0.2086 0.4879 0.3094 0.7896 0.3231 0.3826 0.5872 0.6446 0.2873 1.0806 0.6312 0.6741 1.6675 2.1587 1.6219 2.1457 2.9366 1.1014 2.1631 0.5627 0.5011 0.6772 0.7141 5.9892 0.7619 6.1325 3.3361 10.2130 3.7435 1.3976 0.9669 0.9058 0.9141 0.9633 0.9736 0.8348 0.9092 1.0003 1.1951 5.1149 4.2202 1.2286 1.3358 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