Gaussian 09 GINC-KIMIK2135 CBGUSER 000118416 EM64L-G09RevD.01 25-Aug-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 213.0856609999999 0 1 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10254.inp" -scrdir="/scratch/" chk=000118416.chk nprocshared=8 mem=61GB #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 000118416 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 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 (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 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 6 8 14 15 7 16 17 18 19 20 9 10 11 21 12 22 13 23 13 24 15 25 26 27 1.6145 1.6184 1.5022 1.7848 1.3689 1.4164 1.1619 1.514 1.0955 1.0947 1.094 1.094 1.0943 1.3911 1.391 1.3948 1.0836 1.3949 1.0863 1.3947 1.0875 1.3949 1.0875 1.4289 1.0925 1.093 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 16 6 6 6 18 18 19 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 25 25 26 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 8 14 7 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 12 15 15 25 26 27 26 27 27 105.2587 114.8999 103.1983 114.3819 105.1479 112.8227 125.0682 121.0691 112.4261 108.4778 110.2205 109.128 109.6755 106.7369 110.626 110.8566 110.7407 108.4123 108.4076 107.696 119.7284 119.72 120.5516 119.725 122.9659 117.3047 119.7166 120.5048 119.7787 120.0036 119.1694 120.8268 120.0054 119.1285 120.8661 119.998 119.992 120.01 109.8411 108.4767 111.2125 108.657 109.9194 108.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 5 5 15 15 13 13 23 23 -1 -2 179.9927 estimate D2E/DX2|estimate D2E/DX2 179.9957 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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 14 14 14 7 16 17 7 16 17 7 16 17 9 10 25 26 27 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 15 12 15 11 15 11 15 -69.9921 56.7618 179.9979 -48.5999 -175.6701 60.0047 175.4026 -63.8223 52.7071 65.3101 -173.9148 -57.3854 -59.9948 60.7802 177.3097 0.0043 -179.9609 -75.3237 166.0468 46.5853 179.1105 -60.5877 58.8908 58.71 179.0117 -61.5097 -57.8876 62.4141 -178.1073 -179.9484 0.8343 0.0166 -179.2008 179.9551 -0.0417 -0.0099 179.9934 -0.0154 -179.8394 179.2456 -0.5784 0.0021 -179.9992 179.9989 -0.0024 0.0077 179.9986 179.8288 -0.1804 -0.001 -179.9918 -179.9998 0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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= 7021 NPrTT= 35330 LenC2= 6315 LenP2D= 20653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00422 0.00588 0.01398 0.02152 0.02156 0.02159 0.02160 0.02164 0.02180 0.02193 0.02198 0.02303 0.02448 0.02734 0.04173 0.04970 0.05595 0.05801 0.06168 0.07392 0.07807 0.08059 0.09741 0.10161 0.10787 0.12163 0.13193 0.14010 0.15143 0.15897 0.15991 0.16001 0.16004 0.16014 0.16017 0.16136 0.16359 0.16475 0.19818 0.20252 0.22073 0.22316 0.23097 0.24005 0.25034 0.25748 0.25932 0.30298 0.31594 0.34217 0.34303 0.34329 0.34372 0.34418 0.34500 0.34540 0.34910 0.35104 0.35149 0.35305 0.36075 0.39440 0.41405 0.42419 0.43260 0.44001 0.45864 0.46569 0.47145 0.48134 0.50103 0.54330 0.63164 1.31327 RFO step: Lambda=-6.56594361D-08. 1 2 3 0.00221686 0.00000186 0.00000000 0.00000118 0.00000002 0.00000002 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 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 D48 D49 D50 D51 D52 D53 3.35053 3.28714 2.99755 3.52880 2.66764 2.79490 2.26116 2.91392 2.08525 2.08480 2.08592 2.08665 2.08540 2.67836 2.67479 2.65976 2.06841 2.65586 2.06672 2.68786 2.06795 2.69039 2.06789 2.71816 2.09232 2.07879 2.08676 1.80964 2.04514 1.71041 1.92440 1.88808 2.06015 2.18703 2.10748 1.93861 1.84867 1.87758 1.94931 1.96170 1.88267 1.91219 1.95019 1.94119 1.88760 1.88756 1.88320 2.15724 2.01200 2.11373 2.07519 2.10256 2.10536 2.08740 2.07950 2.11628 2.10823 2.08853 2.08640 2.09788 2.09649 2.08881 2.08388 2.10200 2.09731 1.94700 1.82587 1.93926 1.91162 1.91804 1.92008 3.14333 3.14275 -1.40043 0.72383 2.94532 -0.73912 -2.94218 1.06448 3.04397 -1.11952 0.89032 1.17100 -2.99249 -0.98265 -1.02814 1.09155 3.10139 -0.26713 2.89672 -1.13410 3.08398 1.01277 3.11157 -1.08001 1.02571 1.05191 -3.13967 -1.03395 -1.06697 1.02465 3.13036 -3.13016 -0.00095 -0.01206 3.11714 3.12647 -0.00952 0.00652 -3.12947 0.00793 -3.13993 -3.12126 0.01406 0.00325 -3.14028 3.13912 -0.00441 0.00158 3.13987 -3.13375 0.00453 -0.00726 3.13764 3.13627 -0.00202 0.00010 0.00001 -0.00010 -0.00006 0.00000 0.00005 0.00007 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00018 0.00021 -0.00025 -0.00024 0.00009 0.00017 0.00008 -0.00001 0.00005 0.00003 0.00002 0.00002 0.00003 -0.00004 0.00006 0.00006 0.00002 0.00002 0.00000 0.00001 0.00001 0.00006 0.00001 0.00001 0.00007 0.00001 0.00001 -0.00015 -0.00012 0.00003 0.00012 -0.00013 0.00019 -0.00018 -0.00015 0.00016 0.00014 -0.00002 -0.00002 -0.00005 -0.00020 -0.00004 0.00002 0.00006 0.00001 -0.00002 -0.00002 0.00005 -0.00011 0.00006 -0.00005 0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00004 -0.00009 0.00005 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00006 -0.00004 0.00005 -0.00008 0.00008 0.00035 -0.00022 0.00085 0.00082 0.00102 0.00102 0.00119 0.00095 -0.00046 -0.00031 -0.00048 -0.00027 -0.00012 -0.00030 -0.00047 -0.00032 -0.00050 0.00163 0.00151 0.00133 0.00127 0.00123 0.00014 0.00014 0.00016 -0.00012 -0.00013 -0.00011 0.00019 0.00019 0.00021 -0.00012 -0.00026 0.00000 -0.00014 0.00013 0.00012 0.00002 0.00001 -0.00003 -0.00003 0.00011 0.00011 -0.00001 0.00004 0.00000 0.00005 0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00020 0.00001 0.00000 -0.00010 -0.00005 0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 0.00000 -0.00006 -0.00001 -0.00007 0.00006 -0.00003 0.00010 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00002 0.00004 0.00005 -0.00016 0.00009 -0.00003 0.00001 0.00004 0.00022 0.00018 0.00016 -0.00025 -0.00024 -0.00024 -0.00029 -0.00027 -0.00027 -0.00026 -0.00025 -0.00025 0.00054 0.00028 0.00018 0.00019 0.00020 0.00030 0.00029 0.00030 0.00025 0.00024 0.00025 0.00031 0.00029 0.00031 -0.00025 -0.00026 0.00003 0.00002 0.00021 0.00017 -0.00005 -0.00009 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00007 0.00004 -0.00002 -0.00009 0.00007 -0.00007 0.00009 0.00007 -0.00009 0.00013 -0.00003 0.00038 0.00022 -0.00025 -0.00035 0.00004 0.00020 0.00007 0.00003 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00009 -0.00011 -0.00003 0.00011 -0.00020 0.00025 -0.00021 -0.00005 0.00016 0.00019 -0.00001 -0.00004 -0.00007 -0.00022 -0.00006 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00007 -0.00010 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00013 -0.00009 0.00007 -0.00004 0.00013 0.00018 -0.00014 0.00082 0.00083 0.00106 0.00124 0.00137 0.00111 -0.00071 -0.00055 -0.00072 -0.00056 -0.00040 -0.00057 -0.00074 -0.00058 -0.00075 0.00217 0.00179 0.00150 0.00146 0.00143 0.00044 0.00043 0.00046 0.00012 0.00011 0.00014 0.00050 0.00048 0.00052 -0.00037 -0.00052 0.00004 -0.00012 0.00035 0.00029 -0.00003 -0.00008 0.00000 -0.00001 0.00016 0.00014 -0.00002 -0.00003 0.00003 0.00003 -0.00005 0.00005 -0.00004 0.00006 0.00006 -0.00004 0.00007 -0.00003 3.35091 3.28737 2.99730 3.52846 2.66768 2.79510 2.26123 2.91395 2.08528 2.08484 2.08593 2.08666 2.08541 2.67833 2.67486 2.65981 2.06841 2.65585 2.06672 2.68786 2.06796 2.69046 2.06790 2.71816 2.09235 2.07878 2.08675 1.80955 2.04502 1.71038 1.92451 1.88789 2.06040 2.18681 2.10742 1.93878 1.84886 1.87757 1.94927 1.96163 1.88244 1.91213 1.95020 1.94125 1.88762 1.88755 1.88319 2.15731 2.01190 2.11376 2.07517 2.10259 2.10536 2.08738 2.07948 2.11631 2.10825 2.08848 2.08643 2.09788 2.09649 2.08881 2.08386 2.10199 2.09733 1.94706 1.82575 1.93917 1.91169 1.91800 1.92021 3.14351 3.14261 -1.39961 0.72467 2.94638 -0.73788 -2.94081 1.06559 3.04326 -1.12007 0.88960 1.17044 -2.99289 -0.98322 -1.02888 1.09097 3.10064 -0.26496 2.89850 -1.13259 3.08545 1.01420 3.11201 -1.07958 1.02617 1.05203 -3.13956 -1.03381 -1.06647 1.02513 3.13088 -3.13053 -0.00147 -0.01203 3.11703 3.12682 -0.00923 0.00649 -3.12955 0.00793 -3.13995 -3.12110 0.01420 0.00323 -3.14031 3.13916 -0.00438 0.00153 3.13991 -3.13379 0.00460 -0.00719 3.13760 3.13634 -0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.007875 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.353575e-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 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 6 8 14 15 7 16 17 18 19 20 9 10 11 21 12 22 13 23 13 24 15 25 26 27 1.773 1.7395 1.5862 1.8674 1.4117 1.479 1.1966 1.542 1.1035 1.1032 1.1038 1.1042 1.1035 1.4173 1.4154 1.4075 1.0946 1.4054 1.0937 1.4224 1.0943 1.4237 1.0943 1.4384 1.1072 1.1 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 1 1 1 7 7 16 6 6 6 18 18 19 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 3 3 3 25 25 26 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 8 14 7 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 21 21 12 22 22 13 23 23 13 24 24 12 15 15 25 26 27 26 27 27 103.6846 117.1778 97.9994 110.2598 108.179 118.0377 125.3075 120.7494 111.0744 105.9211 107.5773 111.6871 112.3974 107.8688 109.5603 111.7377 111.222 108.1516 108.1492 107.8994 123.6006 115.2792 121.1077 118.8999 120.468 120.6283 119.5992 119.1463 121.2537 120.7927 119.6642 119.5422 120.1994 120.1202 119.6803 119.3973 120.4356 120.1668 111.5549 104.6148 111.1114 109.528 109.8954 110.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 5 15 13 23 -1 180.0994 -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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 8 8 14 14 14 7 16 17 7 16 17 7 16 17 9 10 25 26 27 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 15 12 15 11 15 11 -80.2388 41.4727 168.7546 -42.3485 -168.5748 60.9903 174.4069 -64.1435 51.0115 67.0934 -171.457 -56.3019 -58.9084 62.5412 177.6963 -15.3052 165.9696 -64.979 176.6992 58.0275 178.2797 -61.8799 58.7688 60.2699 -179.8896 -59.2409 -61.1326 58.7078 179.3565 -179.3448 -0.0544 -0.6912 178.5992 179.1334 -0.5457 0.3736 -179.3055 0.4541 -179.905 -178.8351 0.8058 0.1864 -179.9247 179.8586 -0.2526 0.0907 179.901 -179.5507 0.2597 -0.4157 179.7734 179.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.0856609999999 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614489 0.000000 1.618366 2.569235 0.000000 1.502226 2.627841 2.623552 0.000000 7.782286 6.741774 7.872328 7.842852 0.000000 1.784808 2.666076 2.704483 2.742659 9.348782 0.000000 2.745799 4.033986 3.214070 3.257465 10.526075 1.513987 0.000000 2.649582 1.368948 3.238454 3.261988 5.372826 4.007070 5.302069 0.000000 2.988531 2.387007 3.247920 3.149981 4.836153 4.675370 5.723886 1.391085 0.000000 3.913504 2.386870 4.483697 4.569416 4.836647 5.003003 6.414797 1.391044 2.416062 0.000000 4.382655 3.658726 4.504619 4.416434 3.502841 6.062667 7.113717 2.409305 1.394808 2.789802 0.000000 5.058780 3.658603 5.463048 5.519189 3.503402 6.318754 7.680572 2.409205 2.789626 1.394853 2.415895 0.000000 5.247628 4.150941 5.471663 5.456584 2.590833 6.766828 7.982428 2.781993 2.415842 2.416103 1.394716 1.394948 0.000000 2.644055 3.015758 1.416354 3.933432 8.120865 3.205964 3.807942 3.644181 3.923473 4.598520 5.044102 5.585195 5.774333 0.000000 6.640213 5.579852 6.778410 6.754089 1.161922 8.190155 9.382136 4.210904 3.722450 3.722827 2.445294 2.445716 1.428911 7.047369 0.000000 2.371701 2.891784 3.643506 2.993604 9.523096 1.095475 2.139897 4.210190 5.007735 5.056312 6.355674 6.394037 6.949698 4.185584 8.367668 0.000000 2.394660 2.824752 2.907466 3.654226 9.480883 1.094663 2.146264 4.153859 4.995744 4.965664 6.339464 6.315771 6.903251 2.888595 8.323864 1.757562 0.000000 3.715687 4.821050 4.196648 4.261644 11.457944 2.157793 1.094049 6.150283 6.702073 7.154602 8.096677 8.475049 8.888798 4.573583 10.304415 2.473652 2.476365 0.000000 2.964712 4.335270 2.840010 3.586827 10.572703 2.160662 1.094024 5.506344 5.784114 6.675155 7.140073 7.879174 8.080412 3.310548 9.448436 3.057941 2.508767 1.774803 0.000000 2.948470 4.376211 3.598959 2.913946 10.609367 2.159449 1.094337 5.546589 5.795372 6.738196 7.155210 7.938101 8.118531 4.494600 9.485692 2.493577 3.061341 1.775005 1.767002 0.000000 2.630327 2.674271 2.725123 2.522553 5.616295 4.413635 5.220443 2.179405 1.083613 3.415240 2.122819 3.872324 3.378798 3.694211 4.566905 4.862191 4.880760 6.265392 5.191720 5.178113 0.000000 4.247789 2.633303 4.927017 5.065638 5.648457 4.971667 6.460161 2.156176 3.402012 1.086288 3.876084 2.151906 3.399006 4.869916 4.595341 4.903509 4.781369 7.061528 6.806182 6.885890 4.321991 0.000000 4.981949 4.530396 4.944356 4.802335 3.501329 6.736972 7.635734 3.389924 2.146350 3.877235 1.087517 3.406979 2.163898 5.585899 2.683533 7.088340 7.092692 8.668915 7.582031 7.580568 2.421991 4.963522 0.000000 6.018147 4.529853 6.443229 6.528634 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176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.50598 -18.82643 -18.80530 -18.73481 -14.01278 -10.00113 -9.97095 -9.95494 -9.94518 -9.93793 -9.93566 -9.93211 -9.92771 -9.92652 -9.90851 -6.48545 -4.70259 -4.70136 -4.69809 -1.05404 -0.99904 -0.91989 -0.85427 -0.82069 -0.75084 -0.72844 -0.71589 -0.68274 -0.64465 -0.59929 -0.59137 -0.55057 -0.52637 -0.51916 -0.47551 -0.46172 -0.45171 -0.44129 -0.42380 -0.41940 -0.41045 -0.40737 -0.39439 -0.37703 -0.36947 -0.36296 -0.35471 -0.34540 -0.33807 -0.32667 -0.30893 -0.30526 -0.30055 -0.29706 -0.28025 -0.26249 -0.25795 -0.24626 -0.23377 -0.07860 -0.06476 -0.00435 0.00063 0.02010 0.03047 0.05544 0.06885 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11.074083 2.204125 1.104206 5.761538 6.271523 6.805282 7.658537 8.101286 8.485767 3.604353 9.895565 3.125741 2.574621 1.788049 0.000000 3.010472 4.530948 3.799189 3.107478 10.963459 2.197147 1.103546 5.736981 6.059572 6.911143 7.450362 8.155643 8.402274 4.767087 9.795270 2.559203 3.126537 1.787487 1.784969 0.000000 2.873588 2.763328 3.545276 2.393179 5.745310 4.620008 5.565947 2.186345 1.094554 3.457483 2.179175 3.936299 3.454679 4.542020 4.659689 4.748396 5.130987 6.558846 5.784872 5.426991 0.000000 4.320459 2.571092 4.846603 5.346163 5.746097 4.944052 6.447475 2.169667 3.447808 1.093660 3.922296 2.183169 3.452478 4.553182 4.660537 4.926604 4.562181 7.015551 6.741637 6.974716 4.347235 0.000000 5.287117 4.653306 5.687123 4.872616 3.552350 6.992573 8.046317 3.426634 2.168666 3.923229 1.094314 3.447646 2.180715 6.371364 2.705953 7.036100 7.353980 9.018365 8.235244 7.930074 2.506769 5.016597 0.000000 6.211016 4.558792 6.599551 6.839975 3.546079 7.226781 8.696088 3.432552 3.936162 2.171672 3.448347 1.094280 2.183389 6.404107 2.704262 7.170108 6.986673 9.371590 8.952334 9.074872 5.030539 2.521998 4.350914 0.000000 3.113598 3.502024 2.148630 4.549411 9.430583 3.134966 3.643905 4.507731 5.345985 5.104716 6.518085 6.326766 6.955803 1.107209 8.294812 4.126896 2.540978 4.238040 3.126354 4.503904 5.339083 4.877400 7.294489 6.987666 0.000000 3.680505 4.131087 2.053917 4.769255 8.933822 4.438246 4.830403 4.699211 5.173248 5.351528 6.153665 6.309629 6.672543 1.100047 7.878470 5.436395 4.125026 5.624903 4.143689 5.440689 5.113117 5.402808 6.768400 7.015703 1.802853 0.000000 3.052289 2.736000 2.140875 4.391607 7.706214 3.854681 4.795750 3.237236 4.060066 3.666389 5.030290 4.725934 5.324710 1.104264 6.601271 4.629465 3.394276 5.550106 4.486072 5.466308 4.311690 3.610124 5.851450 5.381234 1.810376 1.805805 0.000000 1.4224252 0.2296300 0.2237251 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= 176 176 176 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 35330 LenC2= 6246 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.45D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1008.47986004194 -1008.28900675007 0.190853291866 -1008.71601057645 -0.427003826381 -1008.89008548072 -0.174074904266 -1008.93020394593 -0.040118465207 -1008.93354967822 -0.003345732294 -1008.93406643904 -0.000516760816 -1008.93418171787 -0.000115278831 -1008.93420075097 -0.000019033108 -1008.93420591809 -0.000005167114 -1008.93413511457 0.000070803523 -1008.93413410326 0.000001011311 -1008.93413553861 -0.000001435353 -1008.93413557644 -0.000000037835 -1008.93413560166 -0.000000025221 -1008.93413560408 -0.000000002419 -1008.93413560465 -0.000000000568 -1008.93413560469 -0.000000000038 -1008.93413560469 0.000000000000 -1008.93413560 19 1.006265081874e+03 -4.578215904155e+03 1.458644459784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 8187281408 MDV= 8048491354 LenX= 8048491354 LenY= 8048457789 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23331493e+00 -1.26869756e+00 1.59782293e+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 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.055143574 -0.018943309 -0.007265567 0.027705664 -0.059258093 0.020353206 0.005396434 0.051126690 0.021247639 0.009222731 0.048719847 -0.074380656 0.072960762 0.016561624 0.000723445 -0.013218139 -0.029106513 0.005573923 -0.005039778 0.009010641 -0.001767144 0.009998965 0.004144676 -0.001399013 0.010041350 0.020315750 -0.001781156 0.000976304 -0.015494900 0.003215931 -0.007831676 0.012151799 -0.002753148 -0.001699948 -0.015870112 0.003612082 0.019387795 0.004642324 -0.000299048 -0.000656694 -0.002371433 0.025943245 -0.062708914 -0.014597835 -0.000565772 0.003097925 -0.004185846 -0.003687602 0.001691464 -0.004663875 0.005367508 -0.004459209 -0.003449894 0.000422803 -0.003129051 0.005867560 0.004399006 -0.001501214 0.003476952 -0.005161055 -0.006739760 0.002165986 -0.002687735 -0.003733650 -0.004189517 0.000385060 0.002691919 0.003469471 -0.000756401 0.003978676 -0.002039463 0.000694925 -0.007914316 -0.004834926 0.005349132 0.000792531 0.004872940 0.001507242 0.005833401 -0.007520544 0.003709150 0.074380656 0.020242950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.97508251362 -1008.97513102886 -0.000048515239 -1008.97512901595 0.000002012908 -1008.97513143439 -0.000002418441 -1008.97513144697 -0.000000012574 -1008.97513147816 -0.000000031187 -1008.97513147938 -0.000000001229 -1008.97513147944 -0.000000000059 -1008.97513147946 -0.000000000017 -1008.97513147946 0.000000000004 -1008.97513148 10 1.004609852936e+03 -4.489723898256e+03 1.415735794658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 8187281408 MDV= 8048491354 LenX= 8048491354 LenY= 8048457789 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.509476 -18.823129 -18.807084 -18.759824 -14.015629 -9.998259 -9.970127 -9.956837 -9.951567 -9.948904 -9.939450 -9.937612 -9.932496 -9.927797 -9.921249 -6.480438 -4.698108 -4.696823 -4.694339 -0.992902 -0.954253 -0.897088 -0.838088 -0.804008 -0.743029 -0.714559 -0.706678 -0.662322 -0.628676 -0.592945 -0.582912 -0.542320 -0.514623 -0.494769 -0.458768 -0.453032 -0.441923 -0.420929 -0.416758 -0.416243 -0.403066 -0.396222 -0.388461 -0.376586 -0.369784 -0.355644 -0.351300 -0.344563 -0.341203 -0.324907 -0.305452 -0.301302 -0.295717 -0.291425 -0.269108 -0.259411 -0.254090 -0.250463 -0.225921 -0.082312 -0.064844 -0.056657 -0.023307 -0.014393 0.013687 0.030863 0.042767 0.056850 0.067651 0.077706 0.088925 0.098891 0.101034 0.117543 0.126308 0.130151 0.135130 0.139444 0.146041 0.157104 0.159243 0.166673 0.170020 0.185356 0.188997 0.202975 0.212110 0.229574 0.245396 0.251212 0.257060 0.263855 0.265861 0.272378 0.285489 0.286777 0.307248 0.310973 0.315744 0.321277 0.335481 0.340126 0.343494 0.360965 0.368536 0.375750 0.385232 0.398627 0.406483 0.411014 0.420587 0.427806 0.433700 0.459047 0.467610 0.480109 0.495666 0.506290 0.525398 0.584143 0.594921 0.603850 0.617242 0.620043 0.632182 0.660807 0.686876 0.702094 0.712147 0.733283 0.747160 0.770685 0.793657 0.815828 0.826209 0.849966 0.872267 0.893670 0.903648 0.916360 0.930055 0.952535 0.976856 1.002182 1.012598 1.019614 1.036755 1.053468 1.063690 1.071791 1.075844 1.097414 1.102402 1.138513 1.156582 1.251895 1.268596 1.334777 1.347313 1.437325 1.517530 1.564506 1.738908 4.641326 4.728026 4.785679 6.247962 22.238633 22.475595 22.484910 22.508617 22.547678 22.570517 22.598167 22.645035 22.689352 22.749737 31.483113 41.443303 41.481469 41.542053 166.613666 106.132809 29.116504 29.118062 29.118716 22.048172 15.957861 15.959255 15.955450 15.955509 15.947925 15.955109 15.954836 15.954449 15.954054 15.957488 15.606671 14.672498 14.671223 14.674500 2.521326 2.649025 2.804542 2.157236 1.638409 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3.810252 2.952761 2.808793 2.943726 3.028716 3.098838 3.029334 2.991624 2.679316 3.057926 2.795310 2.743440 2.841804 3.039513 2.805300 2.623504 2.765699 2.716816 2.991137 2.624644 2.676227 2.844227 3.807125 2.843807 2.929404 4.946565 5.038329 5.423677 11.469257 11.531402 11.463058 25.462213 57.410961 57.392114 57.411832 57.408917 57.407136 57.402912 57.380836 57.394109 57.397470 57.380964 80.059726 105.850162 105.847751 105.841246 431.462026 1.004609852936D+03 PT2163.600S 2017-08-25T18:57:23.000+02:00 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 O O O N C C C C C C C C C C H H H H H H H H H H H H 1.294697 -0.547969 -0.486183 -0.592318 0.000701 -0.720836 -0.633934 0.409718 -0.326965 -0.377651 -0.395607 -0.358412 0.420662 -0.526349 -0.264728 0.292837 0.248692 0.233016 0.227177 0.258774 0.321520 0.266394 0.266210 0.265989 0.226902 0.256620 0.241044 0.00000 -9.99826 -9.97013 -9.95684 -9.95157 -9.94890 -9.93945 -9.93761 -9.93250 -9.92780 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0.00078 0.00175 0.00728 -0.00748 0.03324 0.01665 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74231 1.22721 0.95532 1.02575 1.03967 0.33503 1.82896 1.82976 1.82952 0.16561 0.16521 0.16532 0.55141 0.56224 0.55470 0.34787 0.22523 0.18352 1.13236 0.85939 0.93259 0.95579 0.98264 1.16654 1.27141 0.27106 0.46479 0.51608 1.13246 0.85935 0.94125 0.95275 1.30397 1.14131 0.94518 0.52780 0.44593 0.23670 1.13273 0.85903 0.96653 1.01895 1.18597 1.08524 1.03967 0.49186 0.41985 0.40443 1.16045 0.82963 0.95282 0.76539 1.05829 0.81761 0.82647 0.16162 0.22106 0.23101 1.17423 0.81426 0.71507 0.75442 0.85313 0.88781 0.95258 0.09880 0.16446 0.26210 1.17422 0.81442 0.72241 0.69075 0.84839 0.92135 0.94311 0.11860 0.18765 0.20912 1.17450 0.81404 0.77820 0.30239 0.74568 0.92987 0.83793 -0.05451 -0.04167 0.13363 1.17433 0.81410 0.75121 0.54588 0.93416 0.89233 0.80772 0.05283 0.13031 0.21474 1.17435 0.81411 0.75129 0.54041 0.91430 0.90309 0.81023 0.05822 0.17642 0.22621 1.17441 0.81399 0.75519 0.57830 0.91595 0.90116 0.78221 0.07221 0.15818 0.20505 1.17441 0.81404 0.75610 0.55805 0.92791 0.88876 0.78459 0.11277 0.12214 0.20685 1.17429 0.81411 0.75320 0.39528 0.86730 0.91110 0.85535 -0.09826 -0.18421 0.11684 1.17438 0.81438 0.74962 0.67813 0.96957 0.91869 0.73629 0.18645 0.18053 0.08583 1.17460 0.81368 0.78749 0.32920 0.95133 0.78984 0.78848 0.13795 0.25682 0.22465 0.50330 0.20681 0.50559 0.23576 0.50810 0.25783 0.50775 0.25724 0.50642 0.24012 0.50395 0.19119 0.51069 0.22943 0.51232 0.22758 0.51299 0.22733 0.51335 0.27178 0.51038 0.23455 0.51119 0.24335 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 O O O N C C C C C C C C C C H H H H H H H H H H H H 1.265350 -0.552649 -0.486700 -0.604262 -0.024328 -0.676869 -0.630007 0.379937 -0.317618 -0.368635 -0.356656 -0.345630 0.394999 -0.493884 -0.254050 0.289891 0.258647 0.234072 0.235008 0.253468 0.304863 0.259880 0.260096 0.259676 0.214867 0.255067 0.245466 0.00000 -2.67094070e+00 -1.51874147e+00 1.22765799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7889 -3.8603 3.1204 8.4099 -112.3233 -96.9517 -92.6306 6.6050 -4.8855 -0.1447 -11.6881 3.6835 8.0046 6.6050 -4.8855 -0.1447 -229.5810 -31.6863 21.4920 52.8430 -56.5870 14.4204 18.5832 -9.3286 3.2107 -16.4747 -6663.9905 -525.6241 -559.7776 35.2191 113.2871 92.0604 18.6274 -6.8464 61.3833 -1008.0871 -990.3302 -187.0145 11.8243 14.7965 34.9423 0 -1008.9751315 5.396E-9 3.543E-5 -8.6898002,2.7385775,5.9512227,4.9106621,-3.6322601,-0.1076105 C01 [X(C10H12N1O3P1)] -2.6709407 -1.5187415 1.227658 @ -0.000134459 0.000108765 -0.000127076 0.000077195 -0.000064568 0.000036324 -0.000006213 0.000002341 -0.000022101 0.000011328 -0.000068327 0.000072542 0.000072989 0.000000006 0.000002255 0.000078828 0.000081500 0.000012279 -0.000017793 0.000003453 -0.000001533 -0.000004541 0.000018593 -0.000032315 -0.000012722 0.000008908 0.000008038 0.000010414 -0.000023920 0.000010747 0.000012496 -0.000000794 0.000007686 -0.000016977 -0.000016840 0.000006770 0.000021559 0.000000198 -0.000007174 0.000008669 -0.000015360 0.000060834 -0.000073013 0.000007739 0.000006881 -0.000009619 -0.000011953 -0.000008340 -0.000002123 -0.000022568 -0.000008557 0.000000660 -0.000001376 -0.000001839 -0.000000980 0.000008297 0.000001269 -0.000000493 0.000006863 -0.000004764 -0.000005749 0.000002423 0.000003662 -0.000004370 -0.000002641 -0.000004505 0.000000128 0.000005592 0.000004634 0.000002121 -0.000004435 0.000000104 -0.000004577 -0.000013010 -0.000004899 -0.000004580 0.000000520 -0.000005654 0.000001822 -0.000009408 -0.000005266 213.0856609999999 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000118416 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30923.inp" -scrdir="/scratch/" chk=000118416-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 000118416 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 0 0 0 2 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 (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| 0.000383 0.000067 0.080889 0.031244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.4031003283 182 420 182 59 59 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 0 213.0856609999999 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.773026 0.000000 1.739480 2.762007 0.000000 1.586238 2.868615 2.729992 0.000000 8.093478 6.863964 8.385292 8.098766 0.000000 1.867361 2.748120 2.922268 2.964432 9.570120 0.000000 2.817006 4.159661 3.426198 3.461586 10.869827 1.541981 0.000000 2.833649 1.411654 3.539201 3.443999 5.455622 4.128060 5.484962 0.000000 3.250440 2.493200 3.868353 3.221773 4.920984 4.879915 6.036502 1.417328 0.000000 4.070821 2.388041 4.613504 4.840679 4.912175 5.069605 6.527670 1.415440 2.466826 0.000000 4.652111 3.753058 5.109925 4.529751 3.573256 6.267680 7.443851 2.432694 1.407487 2.828935 0.000000 5.258377 3.687734 5.697046 5.791280 3.568610 6.416782 7.846563 2.437993 2.841902 1.405419 2.457229 0.000000 5.505548 4.229590 5.914402 5.674238 2.634943 6.938864 8.257237 2.820684 2.460452 2.452558 1.422352 1.423693 0.000000 2.800711 3.137621 1.478999 4.099971 8.568242 3.471558 4.097503 3.887786 4.549663 4.570793 5.652639 5.674898 6.151729 0.000000 6.913706 5.667625 7.248904 6.978433 1.196554 8.374887 9.681784 4.259072 3.774191 3.766326 2.482908 2.480728 1.438390 7.452782 0.000000 2.415608 2.902513 3.832074 3.196444 9.528918 1.103466 2.202928 4.198580 4.961121 5.069764 6.303391 6.388674 6.929502 4.421099 8.345613 0.000000 2.438943 2.802566 3.071479 3.832582 9.629319 1.103230 2.211606 4.203622 5.192264 4.895630 6.522308 6.291067 7.003298 3.115259 8.436230 1.783768 0.000000 3.796452 4.922800 4.421078 4.480178 11.731874 2.176198 1.103823 6.299674 6.966938 7.227312 8.369775 8.586981 9.104497 4.885256 10.538193 2.540597 2.556487 0.000000 3.046386 4.486560 3.047124 3.773610 11.074084 2.204125 1.104206 5.761539 6.271523 6.805282 7.658538 8.101287 8.485767 3.604353 9.895566 3.125741 2.574622 1.788049 0.000000 3.010471 4.530948 3.799189 3.107478 10.963459 2.197146 1.103546 5.736981 6.059572 6.911142 7.450362 8.155643 8.402274 4.767087 9.795270 2.559203 3.126537 1.787487 1.784969 0.000000 2.873589 2.763328 3.545277 2.393179 5.745309 4.620008 5.565948 2.186346 1.094555 3.457484 2.179175 3.936299 3.454679 4.542021 4.659689 4.748397 5.130987 6.558846 5.784873 5.426991 0.000000 4.320459 2.571092 4.846603 5.346163 5.746097 4.944052 6.447475 2.169667 3.447808 1.093661 3.922296 2.183169 3.452478 4.553182 4.660538 4.926604 4.562181 7.015551 6.741637 6.974715 4.347236 0.000000 5.287117 4.653305 5.687123 4.872616 3.552350 6.992572 8.046318 3.426634 2.168666 3.923229 1.094314 3.447645 2.180715 6.371364 2.705953 7.036100 7.353980 9.018365 8.235244 7.930074 2.506769 5.016598 0.000000 6.211016 4.558792 6.599551 6.839975 3.546080 7.226781 8.696088 3.432551 3.936162 2.171672 3.448347 1.094280 2.183390 6.404107 2.704262 7.170108 6.986673 9.371589 8.952334 9.074872 5.030539 2.521998 4.350914 0.000000 3.113598 3.502024 2.148630 4.549412 9.430583 3.134966 3.643905 4.507731 5.345984 5.104715 6.518085 6.326765 6.955802 1.107209 8.294811 4.126896 2.540977 4.238039 3.126354 4.503904 5.339083 4.877400 7.294489 6.987665 0.000000 3.680504 4.131087 2.053916 4.769255 8.933821 4.438246 4.830403 4.699211 5.173247 5.351528 6.153665 6.309629 6.672542 1.100047 7.878470 5.436395 4.125025 5.624902 4.143689 5.440689 5.113117 5.402808 6.768400 7.015703 1.802853 0.000000 3.052289 2.736000 2.140875 4.391607 7.706214 3.854681 4.795751 3.237237 4.060066 3.666389 5.030290 4.725934 5.324709 1.104265 6.601271 4.629465 3.394276 5.550106 4.486073 5.466308 4.311690 3.610124 5.851450 5.381234 1.810376 1.805805 0.000000 C10H12NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:7,14,6,11,12,9,10,15,13,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1,15.4/rA:27P4OOO1N1CCC3C3C3C3C3C3CC2HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s2;s8;s8;s9;s10;s11s12;s3;s5s13;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4224252 0.2296299 0.2237251 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= 7021 NPrTT= 35330 LenC2= 6246 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.45D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1008.52441892089 -1008.07853586481 0.445883056073 -1008.59028370428 -0.511747839464 -1008.88219300237 -0.291909298091 -1008.95702051286 -0.074827510492 -1008.96765721765 -0.010636704794 -1008.97390337548 -0.006246157823 -1008.97498032702 -0.001076951545 -1008.97511372055 -0.000133393528 -1008.97514411792 -0.000030397368 -1008.97515137174 -0.000007253821 -1008.97516757284 -0.000016201097 -1008.97516573359 0.000001839243 -1008.97516813954 -0.000002405945 -1008.97516810802 0.000000031516 -1008.97516818002 -0.000000072002 -1008.97516818306 -0.000000003035 -1008.97516818322 -0.000000000161 -1008.97516818329 -0.000000000071 -1008.97516818330 -0.000000000005 -1008.97516818 20 1.004609644231e+03 -4.489723550132e+03 1.415735637390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 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= 8.64D-15 1.19D-09 XBig12= 4.55D+02 1.62D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 2.74D+02 5.71D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 1.51D+00 1.94D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 7.79D-04 5.17D-03. 58 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.63D-07 6.85D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 2.36D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 3.85D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.770 1.619 121.448 -10.337 -13.410 100.354 397.382 5.944 252.932 -26.570 -52.500 182.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.400S 2017-08-25T19:02:47.000+02:00 -76.50948 -18.82313 -18.80706 -18.75982 -14.01563 -9.99826 -9.97013 -9.95685 -9.95158 -9.94891 -9.93946 -9.93762 -9.93250 -9.92781 -9.92125 -6.48044 -4.69811 -4.69682 -4.69434 -0.99290 -0.95424 -0.89709 -0.83809 -0.80401 -0.74303 -0.71456 -0.70668 -0.66232 -0.62868 -0.59295 -0.58292 -0.54232 -0.51463 -0.49477 -0.45877 -0.45304 -0.44193 -0.42093 -0.41676 -0.41624 -0.40307 -0.39622 -0.38847 -0.37659 -0.36979 -0.35564 -0.35130 -0.34457 -0.34120 -0.32490 -0.30545 -0.30130 -0.29572 -0.29143 -0.26910 -0.25941 -0.25409 -0.25047 -0.22593 -0.08232 -0.06486 -0.05665 -0.02330 -0.01440 0.01367 0.03086 0.04277 0.05684 0.06765 0.07769 0.08892 0.09889 0.10103 0.11754 0.12632 0.13014 0.13512 0.13945 0.14604 0.15710 0.15925 0.16668 0.17002 0.18534 0.18900 0.20296 0.21212 0.22956 0.24537 0.25118 0.25702 0.26385 0.26584 0.27238 0.28547 0.28677 0.30722 0.31097 0.31573 0.32126 0.33545 0.34010 0.34345 0.36089 0.36854 0.37573 0.38522 0.39853 0.40649 0.41101 0.42057 0.42778 0.43371 0.45903 0.46759 0.48009 0.49567 0.50627 0.52536 0.58413 0.59489 0.60384 0.61727 0.62004 0.63218 0.66080 0.68687 0.70208 0.71213 0.73325 0.74714 0.77070 0.79367 0.81585 0.82619 0.84993 0.87228 0.89367 0.90365 0.91635 0.93004 0.95253 0.97683 1.00218 1.01260 1.01959 1.03674 1.05347 1.06368 1.07179 1.07585 1.09742 1.10240 1.13852 1.15660 1.25188 1.26858 1.33475 1.34730 1.43729 1.51750 1.56450 1.73890 4.64132 4.72803 4.78567 6.24796 22.23863 22.47559 22.48490 22.50862 22.54767 22.57051 22.59817 22.64503 22.68935 22.74973 31.48311 41.44332 41.48147 41.54205 166.61366 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 O O O N C C C C C C C C C C H H H H H H H H H H H H 1.265329 -0.552656 -0.486658 -0.604258 -0.024329 -0.676992 -0.629932 0.380026 -0.317649 -0.368751 -0.356621 -0.345555 0.394866 -0.493999 -0.254025 0.289921 0.258711 0.234071 0.235000 0.253464 0.304947 0.259860 0.260117 0.259653 0.214899 0.255080 0.245480 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 P O O O N C C C C C C C C C C 1.265329 -0.552656 -0.486658 -0.604258 -0.024329 -0.128360 0.092603 0.380026 -0.012701 -0.108890 -0.096503 -0.085902 0.394866 0.221460 -0.254025 0.00000 2.65547994e+00 1.80075029e+00 -8.08070371e-01 2.33770185e+02 1.61852066e+00 1.21447651e+02 -1.03372750e+01 -1.34099122e+01 1.00354305e+02 -5.9513 -0.0007 0.0006 0.0016 6.7249 16.9047 26.2490 30.3725 51.5303 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 25.8054 29.8622 51.3468 61.5186 81.6247 94.9466 125.8804 139.5770 160.8261 174.4724 187.9148 234.4102 244.4905 255.6040 272.9080 323.6649 369.3924 407.1152 423.4423 464.1604 479.6201 544.1550 556.6115 565.7169 597.9013 646.1251 684.6104 730.4433 740.7954 778.2277 836.2411 837.9744 860.2615 966.1970 968.4631 982.0789 986.9602 1006.3709 1024.9118 1055.2128 1081.2797 1109.9552 1116.1766 1126.5494 1178.6592 1196.9749 1214.9975 1241.3543 1282.9382 1306.0443 1356.4836 1407.4983 1421.2716 1424.2884 1435.1459 1465.2746 1466.9850 1472.9656 1486.6715 1488.9016 1566.8017 1611.3893 2176.7813 2972.8144 2997.9985 3033.3814 3073.6119 3088.3437 3097.2219 3111.1289 3125.9756 3151.1490 3155.6633 3168.9877 3177.9797 4.6390 4.4149 2.7386 3.0110 3.6176 4.0003 2.5069 1.8653 3.6077 2.6805 2.3342 3.3827 3.8841 5.6632 3.4815 8.4117 4.8519 2.9967 7.5837 5.4646 7.1463 7.6105 3.7692 5.3525 8.4479 7.4632 5.2911 3.8609 7.4673 1.2389 6.7077 1.3138 1.5479 2.1897 2.6101 1.3505 1.8029 2.9425 2.1467 2.0234 2.8228 1.2461 1.3535 1.2936 1.5588 2.5808 2.9004 1.2110 1.3351 1.2713 5.5730 1.1802 3.6655 1.1107 1.0934 1.0511 1.0598 1.0361 1.0701 2.2897 7.4147 6.1784 12.6288 1.0327 1.0358 1.0592 1.1018 1.1019 1.1003 1.1027 1.1024 1.0903 1.0889 1.0975 1.0979 0.0018 0.0023 0.0043 0.0067 0.0142 0.0212 0.0234 0.0214 0.0550 0.0481 0.0486 0.1095 0.1368 0.2180 0.1528 0.5192 0.3901 0.2926 0.8012 0.6937 0.9686 1.3277 0.6880 1.0093 1.7793 1.8357 1.4611 1.2137 2.4144 0.4421 2.7637 0.5436 0.6749 1.2044 1.4424 0.7674 1.0347 1.7558 1.3286 1.3274 1.9445 0.9045 0.9935 0.9673 1.2759 2.1786 2.5227 1.0994 1.2947 1.2777 6.0418 1.3776 4.3625 1.3275 1.3268 1.3297 1.3438 1.3245 1.3936 2.9906 10.7244 9.4521 35.2567 5.3774 5.4850 5.7423 6.1329 6.1921 6.2189 6.2884 6.3471 6.3790 6.3886 6.4939 6.5330 0.9268 1.1395 1.7097 4.7400 0.2351 2.0577 2.3379 2.8452 6.9647 4.1399 0.6832 3.7894 27.2634 0.6146 1.5749 24.3044 2.7034 0.2622 22.2327 3.9698 48.7883 3.6535 10.4963 22.3838 123.5878 0.8371 62.2138 0.8820 162.1055 27.9354 216.5700 15.9743 84.3252 57.7830 71.4690 0.4995 31.4103 15.4478 17.0108 32.5647 86.3631 0.2084 14.4608 0.8079 173.5738 24.7886 206.0593 5.6470 2.4187 0.6335 6.0679 18.1245 3.9291 2.1516 11.5388 4.8240 12.9324 15.8966 25.5051 169.7248 10.4156 135.8367 60.2683 48.5344 22.9768 7.0756 39.6567 4.7571 12.9090 15.5262 11.7752 3.0576 3.4606 3.0819 3.1282 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.05 -0.02 0.06 0.09 0.12 0.08 0.00 -0.06 0.05 0.12 -0.04 -0.11 -0.13 -0.05 -0.09 -0.05 -0.04 -0.11 -0.10 -0.02 0.03 0.06 -0.03 -0.06 -0.08 -0.01 0.10 0.16 -0.04 -0.09 -0.12 -0.01 0.07 0.12 -0.03 -0.03 -0.03 0.23 0.09 -0.07 -0.03 -0.07 -0.08 -0.12 -0.13 -0.01 -0.02 -0.09 -0.11 -0.07 -0.19 -0.16 0.04 -0.06 -0.14 -0.08 -0.11 -0.03 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