Gaussian 09 GINC-KIMIK2071 CBGUSER 000283501 EM64L-G09RevD.01 27-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 242.09876419999983 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1934.inp" -scrdir="/scratch/" chk=000283501.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 000283501 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 31 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 26 27 1.5254 1.6459 1.637 1.4584 1.4 1.4073 1.3987 1.4015 1.3986 1.3994 1.3986 1.093 1.3977 1.0886 1.3957 1.0883 1.3972 1.0914 1.3988 1.0907 1.3998 1.0903 1.4006 1.0901 1.4002 1.0903 1.0886 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 3 3 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 100.5355 96.1478 115.5766 99.2801 119.322 121.578 117.9305 115.3743 122.6796 114.213 122.9508 116.9316 119.6148 123.236 117.6627 122.0191 120.3167 117.7688 120.5521 121.6784 118.0586 119.9977 121.9427 117.7076 120.9166 121.3742 120.7001 119.3122 119.9876 120.3916 119.5863 120.022 120.3308 119.674 119.9951 120.449 119.5717 119.9793 120.2958 119.884 119.8202 120.4463 119.7805 119.7731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 5 2 3 5 1 1 1 1 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 4 4 4 6 6 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 10 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27 -81.6426 -179.7347 45.8102 179.0054 -79.227 53.8432 -53.6433 130.7855 -107.1724 78.0136 -175.4515 4.9999 -0.2659 -179.8145 175.5125 -4.1279 -0.0451 -179.6855 -174.7545 4.9521 -0.1453 179.5613 174.7059 -4.8538 0.2346 -179.3251 0.3399 -179.7367 179.8966 -0.18 -0.077 -179.9776 -179.7801 0.3193 0.2867 -179.8752 179.9196 -0.2422 -0.1026 179.985 179.4549 -0.4574 -0.1094 179.9333 179.9677 0.0104 0.2025 -179.8197 -179.8974 0.0805 -0.2142 179.7431 179.9482 -0.0945 -0.1095 179.9126 179.8024 -0.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7070 LenP2D= 22892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.01621 0.02031 0.02066 0.02084 0.02090 0.02093 0.02101 0.02103 0.02105 0.02105 0.02108 0.02109 0.02110 0.02112 0.02114 0.02122 0.02123 0.02242 0.02448 0.02545 0.02867 0.11710 0.15604 0.15941 0.15998 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16044 0.17021 0.17610 0.18396 0.21407 0.21954 0.22000 0.22005 0.22048 0.23411 0.23518 0.23975 0.24680 0.25155 0.25810 0.31699 0.34490 0.34679 0.34744 0.34780 0.34792 0.34837 0.34937 0.34980 0.35001 0.35200 0.37793 0.41670 0.41838 0.41852 0.42154 0.44298 0.45552 0.45584 0.45680 0.45790 0.45840 0.45897 0.46100 0.46156 0.46591 0.51012 0.61267 RFO step: Lambda=-5.30413094D-08. 1 2 0.00068655 0.00000026 0.00000013 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.23977 3.25992 3.23812 2.98157 2.71977 2.72097 2.66627 2.66249 2.66099 2.66463 2.67174 2.06815 2.67086 2.06700 2.66952 2.06682 2.67024 2.06819 2.67213 2.06955 2.67336 2.06940 2.67349 2.06952 2.67356 2.06958 2.06919 2.06939 1.79552 1.68502 1.99156 1.75066 2.06998 2.10816 2.16577 2.13155 2.13424 2.01076 2.13656 2.04563 2.09777 2.13700 2.06120 2.10893 2.11300 2.06738 2.08987 2.12593 2.06924 2.08663 2.12731 2.06500 2.09578 2.12240 2.10676 2.07967 2.09674 2.10018 2.08506 2.09793 2.10009 2.08428 2.09879 2.10205 2.08413 2.09699 2.09245 2.09550 2.09523 2.09472 2.09412 2.09434 -1.51222 3.03907 0.70441 3.13266 -1.32824 0.98315 -0.74827 2.45333 -2.00161 1.21817 -3.07973 0.07281 -0.00246 -3.13310 3.07403 -0.06755 -0.00747 3.13414 -3.06037 0.07676 0.00114 3.13827 3.06550 -0.07306 0.00631 -3.13224 0.00888 -3.13566 3.13949 -0.00504 -0.00716 3.13871 3.13900 0.00168 0.01110 -3.13860 -3.13051 0.00298 -0.00782 3.13989 3.13068 -0.00479 -0.00531 3.13874 3.13925 0.00012 0.00565 -3.13653 -3.14025 0.00075 -0.00491 3.13422 -3.13833 0.00080 0.00201 -3.13899 3.13744 -0.00356 -0.00003 0.00002 -0.00009 0.00008 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 -0.00010 0.00027 -0.00004 -0.00019 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00008 0.00001 -0.00001 -0.00004 0.00014 -0.00012 0.00013 0.00007 -0.00006 -0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00011 0.00013 0.00007 0.00011 0.00008 0.00015 -0.00041 -0.00034 0.00003 0.00009 -0.00004 0.00002 -0.00003 -0.00005 0.00003 0.00001 0.00004 0.00007 -0.00002 0.00000 -0.00004 -0.00005 0.00004 0.00002 0.00004 0.00006 -0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 0.00002 -0.00005 0.00001 -0.00007 0.00002 -0.00007 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00008 -0.00001 0.00007 -0.00002 -0.00009 0.00004 -0.00017 -0.00003 0.00007 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00007 0.00003 -0.00008 -0.00003 -0.00003 0.00006 -0.00008 0.00017 0.00006 -0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00000 0.00020 0.00016 0.00013 0.00006 0.00013 0.00010 -0.00037 -0.00044 -0.00037 -0.00053 0.00005 -0.00005 0.00012 0.00002 -0.00001 0.00008 -0.00008 0.00001 -0.00003 -0.00016 0.00013 0.00000 -0.00002 0.00016 -0.00019 -0.00001 -0.00003 -0.00017 0.00007 -0.00008 -0.00006 -0.00016 0.00008 -0.00002 -0.00004 0.00012 -0.00014 0.00002 0.00017 0.00018 -0.00001 0.00000 -0.00009 -0.00010 0.00005 0.00004 0.00004 -0.00009 0.00014 0.00002 0.00013 0.00014 -0.00003 -0.00002 -0.00009 0.00003 -0.00010 0.00002 -0.00022 0.00008 -0.00027 0.00024 0.00002 -0.00023 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00005 -0.00007 -0.00004 -0.00007 0.00020 -0.00020 0.00030 0.00013 -0.00009 -0.00004 0.00001 0.00008 -0.00008 0.00000 0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00000 0.00014 0.00020 0.00003 0.00018 0.00020 0.00021 -0.00029 -0.00029 -0.00078 -0.00087 0.00008 0.00004 0.00008 0.00004 -0.00004 0.00004 -0.00005 0.00002 0.00001 -0.00009 0.00011 0.00000 -0.00006 0.00011 -0.00015 0.00001 0.00001 -0.00012 0.00005 -0.00008 -0.00002 -0.00011 0.00009 0.00000 -0.00007 0.00008 -0.00015 0.00001 0.00010 0.00012 -0.00006 -0.00004 -0.00012 -0.00008 0.00000 0.00005 -0.00003 -0.00007 0.00007 0.00003 0.00016 0.00011 0.00000 -0.00005 -0.00001 0.00002 -0.00004 0.00000 3.23955 3.26000 3.23785 2.98181 2.71979 2.72074 2.66627 2.66250 2.66101 2.66466 2.67172 2.06814 2.67083 2.06701 2.66951 2.06683 2.67020 2.06821 2.67213 2.06955 2.67336 2.06939 2.67348 2.06951 2.67356 2.06958 2.06919 2.06938 1.79556 1.68497 1.99149 1.75062 2.06990 2.10836 2.16557 2.13185 2.13437 2.01067 2.13652 2.04564 2.09785 2.13692 2.06120 2.10896 2.11297 2.06744 2.08984 2.12589 2.06929 2.08662 2.12728 2.06504 2.09579 2.12235 2.10680 2.07968 2.09670 2.10018 2.08506 2.09795 2.10007 2.08425 2.09883 2.10206 2.08412 2.09699 2.09243 2.09545 2.09530 2.09470 2.09415 2.09434 -1.51208 3.03927 0.70444 3.13285 -1.32804 0.98336 -0.74856 2.45303 -2.00239 1.21730 -3.07965 0.07285 -0.00238 -3.13306 3.07399 -0.06751 -0.00752 3.13417 -3.06036 0.07666 0.00125 3.13827 3.06544 -0.07295 0.00616 -3.13223 0.00889 -3.13578 3.13954 -0.00512 -0.00717 3.13860 3.13909 0.00167 0.01103 -3.13852 -3.13066 0.00298 -0.00772 3.14001 3.13062 -0.00484 -0.00544 3.13867 3.13926 0.00017 0.00562 -3.13660 -3.14018 0.00079 -0.00476 3.13433 -3.13833 0.00075 0.00200 -3.13897 3.13740 -0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.002755 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.801145e-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 1 1 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 7 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 26 27 1.7144 1.7251 1.7135 1.5778 1.4392 1.4399 1.4109 1.4089 1.4081 1.4101 1.4138 1.0944 1.4134 1.0938 1.4126 1.0937 1.413 1.0944 1.414 1.0952 1.4147 1.0951 1.4147 1.0951 1.4148 1.0952 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 3 3 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 102.8759 96.5448 114.1082 100.3056 118.601 120.7886 124.0896 122.1288 122.2827 115.2079 122.4159 117.2059 120.1933 122.4412 118.0979 120.833 121.0661 118.4522 119.7406 121.8067 118.5587 119.5552 121.8861 118.3157 120.0796 121.6044 120.7087 119.1564 120.1346 120.3314 119.4654 120.2027 120.3263 119.4204 120.2517 120.4384 119.4117 120.1489 119.8887 120.0631 120.048 120.0186 119.9845 119.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 4 5 2 3 5 1 1 1 1 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 4 4 4 6 6 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 6 6 7 7 7 8 10 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 -86.6439 174.1259 40.3598 179.4885 -76.1026 56.3302 -42.8729 140.5653 -114.6838 69.796 -176.4555 4.172 -0.1408 -179.5133 176.1289 -3.8701 -0.4278 179.5732 -175.3463 4.3979 0.0654 179.8096 175.6401 -4.1858 0.3616 -179.4643 0.5087 -179.6599 179.8797 -0.2889 -0.41 179.8348 179.8512 0.0961 0.6358 -179.8285 -179.3652 0.1705 -0.4483 179.9022 179.3748 -0.2747 -0.3044 179.8368 179.8659 0.007 0.3238 -179.71 -179.9229 0.0433 -0.2814 179.5775 -179.8133 0.0456 0.1152 -179.851 179.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.09876419999983 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525448 0.000000 1.645939 2.440139 0.000000 1.637040 2.354095 2.501607 0.000000 1.458431 2.524866 2.680907 2.703220 0.000000 2.612998 3.146344 1.399991 3.836616 3.170167 0.000000 2.575793 3.681022 3.124236 1.407257 3.212347 4.429873 0.000000 3.167545 3.916460 2.455789 4.583978 3.064120 1.398694 4.989716 0.000000 3.514446 4.545169 4.398690 2.391485 3.736371 5.639123 1.398565 6.008734 0.000000 3.703555 3.798252 2.352391 4.743691 4.464843 1.401536 5.449001 2.460317 6.749081 0.000000 3.280590 4.470550 3.111457 2.425925 3.982916 4.308225 1.399419 4.911391 2.461661 5.203946 0.000000 4.503158 5.040031 3.700731 5.950783 4.332657 2.393519 6.376295 1.398624 7.398371 2.811054 6.210042 0.000000 4.726583 5.877521 5.379417 3.662604 4.823907 6.561167 2.393956 6.829158 1.397699 7.682149 2.817547 8.177499 0.000000 4.891744 4.953247 3.634781 6.073147 5.403774 2.398462 6.735843 2.819424 8.002311 1.395729 6.438460 2.427943 8.890921 0.000000 4.556303 5.819794 4.402553 3.684118 5.013232 5.473808 2.393469 5.897956 2.816395 6.384862 1.397179 7.133090 2.430267 7.532163 0.000000 5.215757 5.477351 4.157476 6.582250 5.350415 2.762395 7.131164 2.431159 8.284655 2.425687 6.870053 1.398822 9.109994 1.400563 7.861472 0.000000 5.149348 6.411837 5.380734 4.161550 5.367737 6.490766 2.757614 6.780104 2.427440 7.525673 2.428056 8.058591 1.399764 8.684103 1.400192 8.921036 0.000000 2.990680 4.008629 2.747191 4.378952 2.448582 2.184526 4.613189 1.093011 5.440667 3.454322 4.661406 2.166598 6.197159 3.912425 5.532742 3.421449 6.236354 0.000000 3.633329 4.426095 4.837223 2.610356 3.712651 6.044797 2.165403 6.377781 1.088634 7.166780 3.440387 7.762112 2.176421 8.413573 3.904812 8.673809 3.423826 5.772631 0.000000 3.898486 3.773585 2.543149 4.632172 4.937795 2.161947 5.417028 3.435592 6.768067 1.088335 5.153977 3.899051 7.728533 2.177124 6.381290 3.423904 7.563410 4.340314 7.191250 0.000000 3.233997 4.297432 2.537175 2.672603 4.146718 3.647624 2.172325 4.433970 3.445366 4.350484 1.091406 5.645834 3.908808 5.578835 2.175102 6.131433 3.424948 4.420381 4.332551 4.231855 0.000000 5.208260 5.826582 4.599054 6.688757 4.756760 3.385557 7.017577 2.153928 7.915353 3.901729 6.881297 1.090694 8.619091 3.415371 7.691158 2.161349 8.516467 2.484335 8.249421 4.989742 6.420056 0.000000 5.579998 6.672104 6.378762 4.542248 5.518685 7.538442 3.387139 7.723579 2.155713 8.699330 3.907812 9.062652 1.090291 9.894670 3.416905 10.057428 2.162230 7.011389 2.507809 8.767529 4.999090 9.434989 0.000000 5.797718 5.693252 4.504432 6.881445 6.415386 3.391425 7.590795 3.909492 8.898115 2.154719 7.244267 3.414582 9.793820 1.090092 8.339249 2.162496 9.546143 5.002484 9.315404 2.511314 6.314628 4.313572 10.818431 0.000000 5.323559 6.582466 4.871780 4.573513 5.811697 5.797413 3.386873 6.215426 3.906653 6.579900 2.155087 7.332495 3.416543 7.635887 1.090289 7.972233 2.162157 5.944867 4.995096 6.567594 2.503528 7.885111 4.314453 8.380433 0.000000 6.278592 6.489060 5.245619 7.667391 6.334810 3.850994 8.206859 3.414348 9.345619 3.409399 7.917095 2.158510 10.145153 2.159394 8.862859 1.088600 9.926832 4.315716 9.729779 4.324217 7.167031 2.486355 11.081876 2.486867 8.919759 0.000000 6.208919 7.495512 6.380763 5.250312 6.347758 7.429388 3.846675 7.646125 3.411306 8.453143 3.411591 8.871171 2.158634 9.563057 2.158940 9.751897 1.089063 7.072288 4.323284 8.508348 4.322894 9.267538 2.486187 10.418124 2.485789 10.724903 0.000000 0.9088132 0.2420241 0.2201322 -9.98343 -9.98155 -9.92011 -9.91991 -9.91955 -9.91949 -9.91883 -9.91865 -9.91842 -9.91829 -9.91628 -9.91424 -6.54186 -4.75858 -4.75679 -4.75599 -1.19675 -1.04366 -1.00647 -0.96928 -0.79981 -0.79633 -0.70885 -0.69886 -0.69829 -0.69060 -0.62571 -0.58311 -0.57170 -0.56736 -0.54231 -0.51766 -0.51416 -0.47062 -0.46684 -0.45284 -0.43507 -0.43194 -0.42654 -0.41690 -0.40381 -0.40095 -0.39584 -0.39523 -0.38959 -0.37580 -0.34940 -0.33935 -0.33341 -0.33251 -0.33079 -0.32511 -0.31985 -0.30243 -0.29299 -0.28196 -0.24532 -0.24396 -0.23463 -0.22945 -0.05351 -0.05223 -0.05080 -0.04639 -0.02858 0.03072 0.04128 0.07677 0.07977 0.08996 0.09654 0.12020 0.12350 0.12783 0.13342 0.13408 0.14343 0.14509 0.14823 0.15910 0.16560 0.17787 0.20959 0.21350 0.21509 0.22193 0.25249 0.25954 0.26225 0.26540 0.26675 0.27128 0.29199 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.56216 -24.31275 -18.82695 -18.82373 -18.77393 -9.98343 -9.98155 -9.92011 -9.91991 -9.91955 -9.91949 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1.413823 7.795916 2.832677 6.393515 0.000000 4.998855 6.199626 5.662706 3.723258 5.255755 6.894095 2.424213 7.269568 1.413360 7.921305 2.838393 8.605492 0.000000 5.150332 5.464039 3.705980 6.327853 5.712179 2.425622 6.957947 2.841053 8.299960 1.412648 6.523090 2.448419 9.154692 0.000000 4.748733 6.137319 4.610140 3.748137 5.311209 5.656951 2.423861 6.172142 2.836234 6.450354 1.413030 7.363862 2.450621 7.591325 0.000000 5.457151 5.945228 4.236442 6.830155 5.624598 2.800621 7.391393 2.457690 8.643914 2.452614 7.004080 1.414029 9.462170 1.414750 7.999975 0.000000 5.402903 6.751180 5.645518 4.235985 5.758386 6.765978 2.798714 7.169137 2.453235 7.679368 2.454354 8.414207 1.414680 8.844348 1.414788 9.176472 0.000000 3.030653 4.175496 2.755619 4.498573 2.492167 2.184339 4.909951 1.094417 5.873337 3.459821 4.916643 2.189419 6.717703 3.935423 5.899835 3.453970 6.729628 0.000000 3.874302 4.682128 5.088971 2.631297 4.117903 6.395691 2.169656 6.793040 1.093808 7.489792 3.450677 8.199511 2.196269 8.780135 3.929742 9.094816 3.455158 6.197909 0.000000 4.130183 4.259650 2.586398 4.868830 5.236028 2.168296 5.583124 3.450495 6.975280 1.093716 5.197107 3.926026 7.888866 2.196375 6.383335 3.455023 7.637388 4.346488 7.457622 0.000000 3.286114 4.543956 2.616517 2.700348 4.261833 3.681131 2.175551 4.497451 3.453354 4.333919 1.094440 5.689016 3.932601 5.558174 2.194384 6.142147 3.455220 4.512085 4.339635 4.199901 0.000000 5.360835 6.147468 4.657626 6.878329 4.903321 3.415631 7.306052 2.169556 8.337909 3.927825 7.083238 1.095157 9.094979 3.442052 7.963473 2.180305 8.926230 2.512204 8.706874 5.021123 6.474750 0.000000 5.865889 6.987623 6.676190 4.599832 5.978011 7.904498 3.417925 8.211820 2.172428 8.970848 3.933469 9.548634 1.095078 10.199958 3.444125 10.462689 2.181556 7.584964 2.528637 8.951456 5.027649 9.980074 0.000000 6.068280 6.226785 4.574257 7.142121 6.742761 3.418836 7.786944 3.936192 9.160435 2.171353 7.289198 3.442711 10.001364 1.095141 8.333531 2.182194 9.635883 5.030551 9.659241 2.528460 6.268750 4.350007 11.064855 0.000000 5.485849 6.890227 5.038685 4.636156 6.066184 5.910498 3.417951 6.424340 3.931408 6.554605 2.171630 7.483790 3.443832 7.588374 1.095175 8.010514 2.181156 6.264119 5.024888 6.480211 2.524493 8.085334 4.350606 8.256119 0.000000 6.528659 6.967571 5.331092 7.923077 6.611813 3.895588 8.468134 3.447673 9.710559 3.443710 8.044270 2.179383 10.498797 2.179869 8.988099 1.094969 10.173829 4.357715 10.164891 4.363047 7.172953 2.512364 11.493777 2.514761 8.937431 0.000000 6.472033 7.844355 6.651526 5.330810 6.751263 7.706605 3.893789 8.054500 3.444037 8.590480 3.444829 9.241926 2.179212 9.702805 2.179442 10.001702 1.095075 7.604551 4.362498 8.556838 4.361406 9.706589 2.512854 10.474450 2.512327 10.963627 0.000000 0.7953275 0.2260875 0.2006491 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8001 NPrTT= 40856 LenC2= 6974 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.00D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1128.45609316578 -1128.29015715599 0.165936009785 -1128.66953302839 -0.379375872401 -1128.10491206040 0.564620967994 -1128.90749691223 -0.802584851833 -1128.93384792306 -0.026351010825 -1128.93704198052 -0.003194057465 -1128.93724061298 -0.000198632457 -1128.93729257313 -0.000051960155 -1128.93729590465 -0.000003331510 -1128.93725592494 0.000039979702 -1128.93725482831 0.000001096630 -1128.93725670909 -0.000001880773 -1128.93725678237 -0.000000073286 -1128.93725683025 -0.000000047876 -1128.93725683192 -0.000000001677 -1128.93725683206 -0.000000000132 -1128.93725683209 -0.000000000037 -1128.93725683207 0.000000000028 -1128.93725683 19 1.125745392186e+03 -5.285542962260e+03 1.715041021929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20908262e-02 1.12734530e+00 1.98244917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.050399243 0.060687586 0.048623604 -0.055595644 -0.115963898 0.058835149 0.002730662 0.021420280 0.013989539 0.023943113 -0.008630207 0.009838543 -0.020557701 0.007155202 -0.135890162 -0.011910164 0.011155669 0.011532551 0.015933041 0.000043368 0.002476216 0.004934076 0.000329840 -0.007858513 -0.000032238 -0.001878072 -0.000333315 0.001008206 -0.000118371 0.000751202 -0.004157184 0.000915740 0.004738246 -0.005431950 0.002710005 -0.008725749 0.008194497 -0.002679108 -0.008446881 -0.007504862 0.000676135 0.009236877 0.000475018 0.010779354 0.002394614 -0.010130276 0.003929913 -0.000759471 0.007648045 0.007582479 -0.002609224 0.001584938 -0.000244292 0.000894627 -0.000942946 -0.003403620 -0.000289145 0.002272321 -0.001266513 0.002393107 -0.001246632 -0.001167651 0.000991343 -0.001056830 0.000935548 -0.002716104 0.002493300 -0.000734079 -0.002181173 -0.002103284 0.000178025 0.002905689 0.000025430 0.003091306 0.001365553 -0.004139558 0.001792776 -0.000244071 0.003167378 0.002702585 -0.000913056 0.135890162 0.024995226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.98815216082 -1128.98821713179 -0.000064970971 -1128.98820458041 0.000012551376 -1128.98821807478 -0.000013494368 -1128.98821856977 -0.000000494993 -1128.98821862559 -0.000000055817 -1128.98821862760 -0.000000002005 -1128.98821862771 -0.000000000118 -1128.98821862777 -0.000000000052 -1128.98821862776 0.000000000009 -1128.98821863 10 1.124047624916e+03 -5.179619091619e+03 1.663392351533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.562167 -24.292596 -18.836881 -18.833147 -18.788234 -9.990790 -9.989519 -9.927176 -9.926975 -9.926683 -9.926505 -9.926244 -9.925843 -9.925300 -9.924594 -9.923611 -9.921500 -6.529775 -4.746607 -4.745795 -4.745660 -1.106772 -1.008694 -0.980672 -0.923504 -0.795815 -0.792782 -0.704912 -0.697350 -0.696541 -0.689795 -0.622969 -0.576296 -0.571296 -0.565982 -0.537681 -0.511121 -0.489037 -0.464733 -0.463478 -0.440276 -0.432194 -0.426538 -0.411457 -0.410445 -0.399666 -0.395144 -0.391943 -0.382737 -0.366461 -0.365717 -0.345967 -0.341076 -0.334603 -0.333903 -0.329394 -0.323052 -0.315848 -0.296912 -0.286461 -0.276286 -0.246110 -0.244765 -0.235365 -0.231728 -0.108590 -0.058781 -0.056741 -0.053894 -0.048239 -0.024219 -0.006562 0.044249 0.070390 0.079342 0.088494 0.097912 0.117882 0.120746 0.127641 0.128448 0.132434 0.140001 0.140554 0.142402 0.153771 0.160079 0.203599 0.205662 0.208493 0.211890 0.249533 0.250183 0.255651 0.257893 0.261064 0.264158 0.287762 0.297893 0.309642 0.315285 0.319438 0.323633 0.337619 0.340011 0.344238 0.347724 0.355412 0.363327 0.367226 0.371783 0.374738 0.381223 0.386806 0.389281 0.392990 0.403427 0.409893 0.412023 0.418860 0.435337 0.443387 0.445335 0.458703 0.467083 0.469737 0.476261 0.530295 0.545602 0.566826 0.582590 0.588693 0.596291 0.600636 0.604729 0.623457 0.625273 0.641161 0.644199 0.676056 0.689636 0.694434 0.715724 0.735781 0.752820 0.773190 0.793816 0.855682 0.861048 0.872237 0.894709 0.897867 0.903761 0.912743 0.929108 0.930997 0.953214 0.966125 0.984469 1.008362 1.041640 1.049140 1.069448 1.098744 1.112151 1.166442 1.167826 1.240983 1.249796 1.278465 1.312050 1.445197 1.465829 1.513383 1.619876 1.670931 1.850799 4.599960 4.623838 4.654832 6.139489 22.248178 22.251458 22.495821 22.501757 22.537019 22.538927 22.607466 22.610900 22.643714 22.646779 22.748406 22.750177 41.440294 41.483199 41.510502 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9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74231 1.22723 0.95478 1.02615 1.07740 0.18917 1.82872 1.82680 1.83107 0.16568 0.16577 0.16454 0.54248 0.51959 0.57696 0.31711 0.28636 0.15570 1.13107 0.86130 1.02362 0.95164 1.36238 1.18624 1.34031 0.52340 0.46176 0.51170 1.13239 0.85933 0.93732 0.96447 1.07426 1.13740 1.20134 0.34121 0.44245 0.47465 1.13240 0.85933 0.94108 0.95396 0.98690 1.17434 1.25285 0.31015 0.43141 0.50088 1.13277 0.85896 0.97505 1.00327 1.17512 1.19114 0.93272 0.47243 0.48873 0.32262 1.17450 0.81405 0.77581 0.32040 0.72569 0.81964 0.97005 -0.02448 0.17737 -0.12290 1.17449 0.81404 0.77400 0.33069 0.81096 0.83292 0.87363 0.01225 -0.04594 0.07661 1.17436 0.81413 0.75323 0.53700 0.90312 0.79574 0.92826 0.10093 0.19595 0.12691 1.17439 0.81411 0.75556 0.54322 0.86966 0.93663 0.81089 0.08060 0.17480 0.18816 1.17438 0.81412 0.75404 0.54368 0.89265 0.80259 0.92502 0.10184 0.20620 0.14728 1.17437 0.81411 0.75498 0.53576 0.90848 0.88840 0.82544 0.16123 0.04584 0.21381 1.17443 0.81415 0.75801 0.52572 0.88245 0.77820 0.93886 0.04164 0.19838 0.08540 1.17443 0.81418 0.75854 0.51591 0.88995 0.89649 0.81397 0.14413 -0.02434 0.20476 1.17443 0.81418 0.75825 0.51691 0.88423 0.77896 0.93736 0.05006 0.19451 0.08153 1.17443 0.81416 0.75777 0.52127 0.86908 0.92291 0.80837 0.00949 0.14552 0.16963 1.17442 0.81419 0.75596 0.52905 0.90983 0.78966 0.90515 0.16453 0.22619 -0.02828 1.17442 0.81419 0.75661 0.53003 0.88753 0.90955 0.80561 0.12738 0.07291 0.15774 0.50664 0.20516 0.50993 0.22861 0.51021 0.22710 0.50855 0.21426 0.51453 0.25003 0.51466 0.24879 0.51485 0.24880 0.51466 0.25042 0.51490 0.25025 0.51489 0.24998 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 P F O O O C C C C C C C C C C C C H H H H H H H H H H 1.402159 -0.353432 -0.564810 -0.543311 -0.552820 0.369871 0.346356 -0.329617 -0.347995 -0.361779 -0.322407 -0.197265 -0.188026 -0.190433 -0.192613 -0.240692 -0.235968 0.288203 0.261467 0.262684 0.277195 0.235439 0.236546 0.236346 0.234912 0.234852 0.235138 0.00000 1.34563912e-01 1.48425021e+00 3.14624354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3420 3.7726 0.7997 3.8716 -81.3141 -109.3802 -104.9111 -3.5727 -8.0895 1.0801 17.2210 -10.8451 -6.3760 -3.5727 -8.0895 1.0801 8.5574 58.4527 50.3937 25.3999 56.5674 -18.8118 -13.7084 22.7368 5.0481 9.2931 -4819.7174 -1212.4998 -690.0058 29.6789 150.3398 184.6877 -80.4592 337.5035 -114.3500 -1022.7984 -927.5320 -322.2741 -5.3499 119.5056 8.7103 0 -1128.9882186 3.687E-9 2.653E-5 12.8034241,-8.0630429,-4.7403813,-2.6561864,-6.0143554,0.8030225 C01 [X(C12H10F1O3P1)] 0.1345639 1.4842502 0.3146244 @ 0.000100726 -0.000053465 0.000110706 0.000006229 0.000024779 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AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000283501 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10FO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.09876419999983 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2562.inp" -scrdir="/scratch/" chk=000283501-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 000283501 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 31 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000048 0.081512 0.032815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.1908387638 198 460 198 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.09876419999983 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.714412 0.000000 1.725077 2.689460 0.000000 1.713538 2.558340 2.640029 0.000000 1.577776 2.763753 2.840976 2.862406 0.000000 2.798296 3.531415 1.439238 4.039394 3.409986 0.000000 2.762928 3.961755 3.338534 1.439874 3.506457 4.676637 0.000000 3.309044 4.224911 2.496253 4.765257 3.237867 1.410931 5.274856 0.000000 3.763215 4.837921 4.657296 2.431055 4.138006 5.962764 1.408139 6.405206 0.000000 3.939085 4.283177 2.404949 4.980371 4.756289 1.408931 5.654719 2.471253 7.016986 0.000000 3.425656 4.758982 3.289211 2.470564 4.215620 4.466360 1.410064 5.121420 2.470098 5.288081 0.000000 4.686875 5.412332 3.763270 6.160329 4.534724 2.422529 6.657169 1.413824 7.795917 2.832677 6.393516 0.000000 4.998854 6.199626 5.662706 3.723258 5.255755 6.894095 2.424213 7.269567 1.413360 7.921305 2.838393 8.605492 0.000000 5.150333 5.464040 3.705980 6.327853 5.712179 2.425623 6.957948 2.841054 8.299962 1.412649 6.523091 2.448420 9.154693 0.000000 4.748733 6.137319 4.610141 3.748138 5.311209 5.656951 2.423861 6.172142 2.836234 6.450353 1.413030 7.363862 2.450620 7.591326 0.000000 5.457151 5.945228 4.236442 6.830155 5.624598 2.800621 7.391393 2.457691 8.643915 2.452614 7.004081 1.414030 9.462170 1.414750 7.999975 0.000000 5.402903 6.751180 5.645519 4.235986 5.758386 6.765978 2.798714 7.169136 2.453235 7.679367 2.454354 8.414207 1.414680 8.844349 1.414787 9.176472 0.000000 3.030653 4.175496 2.755619 4.498572 2.492167 2.184339 4.909950 1.094417 5.873337 3.459821 4.916643 2.189419 6.717702 3.935424 5.899835 3.453970 6.729628 0.000000 3.874303 4.682129 5.088972 2.631298 4.117903 6.395692 2.169657 6.793040 1.093808 7.489792 3.450678 8.199512 2.196269 8.780136 3.929743 9.094817 3.455158 6.197910 0.000000 4.130183 4.259650 2.586398 4.868830 5.236028 2.168296 5.583124 3.450495 6.975281 1.093716 5.197107 3.926027 7.888866 2.196375 6.383336 3.455023 7.637388 4.346488 7.457623 0.000000 3.286114 4.543956 2.616517 2.700348 4.261833 3.681132 2.175550 4.497451 3.453354 4.333919 1.094440 5.689016 3.932601 5.558174 2.194384 6.142148 3.455220 4.512085 4.339636 4.199901 0.000000 5.360835 6.147468 4.657626 6.878328 4.903321 3.415631 7.306051 2.169556 8.337909 3.927826 7.083238 1.095157 9.094978 3.442052 7.963473 2.180305 8.926230 2.512204 8.706874 5.021123 6.474750 0.000000 5.865888 6.987622 6.676190 4.599832 5.978010 7.904498 3.417926 8.211819 2.172427 8.970848 3.933469 9.548633 1.095078 10.199959 3.444124 10.462689 2.181556 7.584963 2.528636 8.951456 5.027649 9.980073 0.000000 6.068280 6.226785 4.574256 7.142121 6.742761 3.418836 7.786943 3.936192 9.160435 2.171353 7.289198 3.442712 10.001363 1.095141 8.333531 2.182195 9.635883 5.030551 9.659242 2.528460 6.268750 4.350007 11.064855 0.000000 5.485849 6.890227 5.038685 4.636157 6.066184 5.910498 3.417951 6.424340 3.931409 6.554604 2.171629 7.483790 3.443832 7.588374 1.095175 8.010514 2.181156 6.264119 5.024889 6.480211 2.524493 8.085334 4.350607 8.256118 0.000000 6.528659 6.967571 5.331091 7.923077 6.611813 3.895588 8.468133 3.447673 9.710559 3.443710 8.044270 2.179383 10.498796 2.179868 8.988099 1.094968 10.173828 4.357715 10.164891 4.363046 7.172953 2.512364 11.493777 2.514761 8.937430 0.000000 6.472034 7.844355 6.651527 5.330811 6.751263 7.706605 3.893789 8.054500 3.444038 8.590480 3.444829 9.241926 2.179213 9.702806 2.179441 10.001703 1.095076 7.604551 4.362498 8.556839 4.361406 9.706589 2.512854 10.474450 2.512327 10.963627 0.000000 C12H10FO3P 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 0 242.09876419999983 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,2,5,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,17.4/rA:27P4FOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7953274 0.2260875 0.2006491 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= 8001 NPrTT= 40856 LenC2= 6974 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.00D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1128.49084644031 -1127.99273833351 0.498108106800 -1128.50473881528 -0.512000481775 -1127.92609805769 0.578640757593 -1128.97914206855 -1.053044010856 -1128.98015763539 -0.001015566843 -1128.98737946703 -0.007221831638 -1128.98791242444 -0.000532957414 -1128.98795402147 -0.000041597033 -1128.98796123136 -0.000007209889 -1128.98818945792 -0.000228226554 -1128.98818307455 0.000006383366 -1128.98819089716 -0.000007822605 -1128.98819079358 0.000000103577 -1128.98819096624 -0.000000172663 -1128.98819097423 -0.000000007986 -1128.98819097472 -0.000000000489 -1128.98819097475 -0.000000000031 -1128.98819097475 0.000000000002 -1128.98819097 19 1.124047765878e+03 -5.179619251755e+03 1.663392456138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022985. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 3.76D+02 5.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 1.11D+02 3.06D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 5.50D-01 1.26D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 2.31D-04 1.64D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 4.85D-08 2.02D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 4.35D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 1.41D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.836 10.602 133.765 11.672 6.723 122.768 356.642 31.393 260.622 30.127 19.325 277.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1353.700S 2018-03-27T08:15:06.000+02:00 -76.56216 -24.29259 -18.83686 -18.83314 -18.78823 -9.99078 -9.98953 -9.92718 -9.92698 -9.92669 -9.92652 -9.92624 -9.92584 -9.92530 -9.92459 -9.92362 -9.92150 -6.52977 -4.74660 -4.74579 -4.74565 -1.10677 -1.00869 -0.98067 -0.92350 -0.79582 -0.79278 -0.70491 -0.69736 -0.69654 -0.68980 -0.62297 -0.57629 -0.57130 -0.56598 -0.53768 -0.51112 -0.48903 -0.46473 -0.46347 -0.44027 -0.43220 -0.42653 -0.41145 -0.41045 -0.39966 -0.39514 -0.39194 -0.38274 -0.36646 -0.36572 -0.34596 -0.34108 -0.33461 -0.33390 -0.32940 -0.32305 -0.31584 -0.29691 -0.28646 -0.27628 -0.24611 -0.24476 -0.23537 -0.23173 -0.10859 -0.05879 -0.05675 -0.05390 -0.04823 -0.02417 -0.00655 0.04425 0.07039 0.07935 0.08850 0.09791 0.11789 0.12075 0.12764 0.12844 0.13242 0.13999 0.14055 0.14240 0.15377 0.16008 0.20359 0.20567 0.20851 0.21188 0.24954 0.25019 0.25565 0.25790 0.26105 0.26417 0.28772 0.29784 0.30962 0.31529 0.31946 0.32361 0.33762 0.34001 0.34422 0.34773 0.35542 0.36333 0.36727 0.37179 0.37473 0.38123 0.38682 0.38926 0.39301 0.40341 0.40989 0.41212 0.41884 0.43539 0.44340 0.44533 0.45869 0.46707 0.46975 0.47628 0.53028 0.54551 0.56682 0.58265 0.58876 0.59625 0.60064 0.60472 0.62337 0.62531 0.64112 0.64427 0.67600 0.68975 0.69445 0.71567 0.73582 0.75277 0.77318 0.79387 0.85568 0.86108 0.87224 0.89469 0.89789 0.90378 0.91281 0.92911 0.93100 0.95320 0.96611 0.98449 1.00835 1.04159 1.04915 1.06944 1.09872 1.11216 1.16643 1.16783 1.24097 1.24982 1.27846 1.31200 1.44518 1.46582 1.51339 1.61985 1.67101 1.85069 4.60000 4.62382 4.65487 6.13950 22.24818 22.25145 22.49582 22.50176 22.53702 22.53893 22.60746 22.61090 22.64371 22.64678 22.74840 22.75018 41.44030 41.48321 41.51052 52.90467 166.48148 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 P F O O O C C C C C C C C C C C C H H H H H H H H H H 1.402239 -0.353363 -0.564990 -0.543272 -0.552842 0.370135 0.346034 -0.329804 -0.347861 -0.361785 -0.322393 -0.197266 -0.188067 -0.190436 -0.192548 -0.240724 -0.235917 0.288237 0.261422 0.262719 0.277237 0.235448 0.236568 0.236347 0.234912 0.234863 0.235109 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 17 P F O O O C C C C C C C C C C C C 1.402239 -0.353363 -0.564990 -0.543272 -0.552842 0.370135 0.346034 -0.041567 -0.086439 -0.099066 -0.045156 0.038182 0.048500 0.045911 0.042364 -0.005861 -0.000808 0.00000 -2.45925714e-02 -1.52300389e+00 -1.80498509e-02 2.19836001e+02 1.06023532e+01 1.33765393e+02 1.16715572e+01 6.72296364e+00 1.22767942e+02 -1.1583 -0.0019 -0.0017 -0.0013 6.1749 10.9621 15.3640 24.3780 27.1980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0640 24.2398 27.1301 48.5248 79.7511 102.1033 170.5740 177.3772 214.7845 233.6757 261.5676 292.1596 353.0859 387.1390 394.9187 409.2418 410.1482 475.4144 482.0000 537.4498 542.1122 603.6219 609.0949 625.4585 687.2436 689.0305 693.6384 730.4181 764.2076 765.8701 830.2652 835.1081 836.3377 838.1975 918.3086 920.2742 972.6300 972.9594 986.4608 988.0561 994.2059 994.2699 1019.8466 1021.3499 1069.9790 1074.9779 1080.3923 1140.9327 1149.8082 1171.6739 1172.2899 1180.2982 1186.4966 1307.1157 1312.9727 1381.8783 1382.8208 1440.6222 1442.0702 1467.5588 1470.4925 1592.9644 1595.8281 1602.6759 1603.8132 3136.5649 3136.7993 3147.3705 3147.6778 3161.3957 3161.8905 3171.3773 3172.6734 3179.9238 3180.5431 4.7868 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