Gaussian 09 GINC-KIMIK2078 CBGUSER 000298908 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30202.inp" -scrdir="/scratch/" chk=000298908.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 000298908 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 17 10 25 11 13 5 6 10 7 11 8 12 9 13 9 18 19 14 15 16 20 17 16 21 17 22 23 24 1.3664 0.9917 1.2061 1.2101 1.4234 1.4261 1.4434 1.3863 1.5108 1.4302 1.4302 1.4235 1.4971 1.3721 1.0906 1.0949 1.3802 1.501 1.3735 1.0884 1.4998 1.4192 1.0851 1.3329 1.0908 1.0913 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 2 2 5 6 6 16 3 3 7 10 10 16 11 11 17 12 12 14 13 13 15 1 4 4 4 5 5 5 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 25 6 10 10 7 11 11 8 12 12 9 13 13 9 18 18 8 19 19 4 14 14 5 15 15 16 20 20 7 17 17 16 21 21 17 22 22 14 23 23 15 24 24 112.7692 119.0729 124.335 116.5865 120.1338 122.5202 117.2412 119.1246 120.0124 120.863 120.4299 121.0657 118.4894 120.6716 118.6307 120.6956 120.1625 118.2066 121.626 114.7955 122.4286 122.7114 123.9795 121.5529 114.1893 120.7537 118.5225 120.7236 123.0297 121.75 115.1876 118.8913 121.5922 119.5111 120.2366 115.5758 124.1165 120.8174 120.761 118.4155 121.0258 115.1805 123.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 25 25 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 18 18 1 1 4 4 2 2 5 5 6 6 20 20 3 3 7 7 10 10 21 21 11 11 22 22 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 14 7 11 7 11 8 12 8 12 1 14 1 14 9 13 9 13 2 15 2 15 9 18 9 18 16 20 16 20 8 19 8 19 3 17 3 17 7 19 7 19 16 21 16 21 17 22 17 22 14 23 14 23 15 24 15 24 12 23 12 23 13 24 13 24 172.036 -10.8119 -7.6058 168.568 171.5023 -12.324 4.0683 -176.0083 -175.1081 4.8153 -7.4356 175.4213 171.6927 -5.4505 6.2155 -172.3568 -170.156 11.2717 -36.063 149.9284 140.2152 -33.7934 0.8672 -179.6575 -179.0555 0.4197 -1.3929 178.4631 178.5292 -1.6148 -1.1907 178.019 177.4179 -3.3724 -166.4599 15.5882 14.9407 -163.0112 -2.3639 178.4541 178.1718 -1.0103 -174.4777 4.6681 2.4495 -178.4047 -143.9402 33.1187 30.2302 -152.711 -1.8265 179.0853 178.3207 -0.7675 161.8818 -17.8021 -20.1374 160.1786 1.317 -179.5738 -177.8469 1.2622 -3.1951 176.4607 -179.9904 -0.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 36966 LenC2= 6488 LenP2D= 22442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.02D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00605 0.01213 0.01466 0.01670 0.01694 0.01746 0.01814 0.01863 0.01916 0.01970 0.02031 0.02050 0.02073 0.02107 0.02146 0.02162 0.02177 0.02263 0.03483 0.04095 0.04300 0.15819 0.15918 0.15964 0.15984 0.15989 0.15994 0.15999 0.16084 0.21958 0.22098 0.22401 0.23368 0.23505 0.24212 0.24418 0.24590 0.24750 0.24903 0.25215 0.28535 0.30676 0.31187 0.32000 0.32587 0.34259 0.34619 0.34668 0.34732 0.34763 0.35022 0.35427 0.37040 0.38257 0.39733 0.40396 0.41474 0.42662 0.44849 0.47502 0.48739 0.49335 0.49429 0.49681 0.52563 0.57643 0.80186 1.00823 RFO step: Lambda=-6.91950487D-08. 1 2 3 0.00057907 0.00000102 0.00000000 0.00000096 0.00000011 0.00000011 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 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 D59 D60 D61 D62 D63 D64 D65 D66 2.63576 1.86871 2.39941 2.40652 2.73169 2.74626 2.72683 2.68006 2.84028 2.71319 2.70593 2.70156 2.83504 2.62618 2.07096 2.06797 2.65204 2.81984 2.63766 2.06923 2.80382 2.69083 2.07379 2.57914 2.07084 2.06899 2.07001 1.94883 2.07100 2.17106 2.03973 2.08141 2.15396 2.03554 2.07996 2.10195 2.10111 2.10824 2.11787 2.05705 2.11233 2.06731 2.10311 2.09462 2.05633 2.13154 2.04629 2.12167 2.11138 2.14926 2.07454 2.05155 2.09773 2.07749 2.10789 2.12157 2.10438 2.05691 2.10351 2.09023 2.08838 2.12176 2.01848 2.13785 2.09712 2.10354 2.08137 2.10412 2.03251 2.14564 2.96232 -0.27254 -0.20859 2.75945 2.87445 -0.44070 0.12725 -3.03361 -2.96018 0.16215 -0.21548 3.01879 2.86851 -0.18040 0.13636 -2.99767 -2.84328 0.30587 -0.41036 2.86720 2.56189 -0.44373 0.03062 3.14052 -3.09172 0.01818 -0.04097 3.11483 3.08112 -0.04626 0.02287 3.12556 -3.12603 -0.02334 3.08450 -0.02990 -0.04974 3.11904 -0.10713 3.07509 3.06679 -0.03417 -2.96752 0.12421 0.07735 -3.11410 -2.69476 0.34109 0.31687 -2.93046 -0.06921 3.12449 3.05793 -0.03156 3.05237 -0.04473 -0.11614 3.06996 0.05208 -3.14095 -3.03971 0.05044 -0.03334 3.06078 -3.06190 0.03222 0.00004 0.00000 -0.00006 -0.00001 -0.00006 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00009 -0.00004 -0.00004 -0.00003 -0.00018 0.00000 -0.00003 0.00004 -0.00010 -0.00005 -0.00001 0.00001 -0.00003 -0.00008 -0.00002 0.00000 -0.00006 0.00000 -0.00005 0.00005 -0.00003 0.00000 -0.00004 0.00011 0.00004 -0.00006 0.00002 0.00003 -0.00004 0.00001 -0.00006 -0.00008 0.00014 -0.00009 -0.00001 0.00010 0.00001 0.00002 -0.00002 0.00004 -0.00006 0.00001 -0.00007 -0.00001 0.00006 -0.00007 -0.00014 0.00019 0.00004 0.00002 -0.00006 -0.00012 0.00002 0.00010 -0.00010 0.00000 0.00009 -0.00001 0.00002 0.00001 0.00003 -0.00007 0.00004 -0.00004 0.00010 -0.00005 -0.00342 -0.00368 -0.00018 -0.00015 -0.00006 -0.00002 0.00019 0.00024 0.00008 0.00013 -0.00045 -0.00018 -0.00033 -0.00006 0.00007 0.00017 0.00004 0.00014 0.00042 0.00058 0.00046 0.00062 -0.00010 -0.00014 -0.00015 -0.00018 -0.00005 -0.00012 0.00000 -0.00007 0.00003 -0.00003 -0.00007 -0.00013 -0.00090 -0.00094 -0.00080 -0.00084 -0.00001 0.00005 0.00003 0.00009 0.00017 0.00012 -0.00012 -0.00016 -0.00046 -0.00017 -0.00061 -0.00032 -0.00012 0.00001 -0.00004 0.00009 0.00093 0.00054 0.00097 0.00058 0.00020 0.00007 0.00025 0.00012 -0.00019 0.00023 -0.00050 -0.00008 0.00009 0.00001 -0.00002 0.00000 -0.00008 0.00004 -0.00005 0.00007 0.00001 0.00000 -0.00005 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00001 0.00008 0.00002 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00005 0.00013 -0.00017 -0.00001 0.00002 0.00000 -0.00006 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00006 0.00011 -0.00011 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00001 -0.00008 0.00006 -0.00002 -0.00004 0.00006 -0.00005 0.00007 -0.00001 -0.00020 -0.00046 0.00019 0.00023 0.00010 0.00014 -0.00035 -0.00013 -0.00028 -0.00005 0.00013 0.00040 0.00004 0.00031 0.00004 0.00013 -0.00002 0.00006 -0.00065 -0.00046 -0.00059 -0.00040 0.00029 0.00019 0.00006 -0.00004 -0.00025 -0.00012 -0.00002 0.00010 -0.00011 -0.00006 -0.00019 -0.00014 -0.00006 0.00016 0.00003 0.00024 -0.00005 -0.00010 0.00005 0.00000 0.00000 -0.00005 -0.00028 -0.00033 0.00076 0.00073 0.00059 0.00056 0.00029 0.00027 0.00016 0.00014 0.00018 -0.00003 -0.00004 -0.00024 -0.00002 -0.00001 0.00003 0.00005 -0.00033 -0.00011 -0.00029 -0.00007 0.00014 -0.00002 -0.00002 0.00001 -0.00017 0.00000 -0.00009 0.00004 -0.00017 0.00000 -0.00007 0.00005 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00015 -0.00001 -0.00005 0.00006 -0.00002 0.00000 -0.00003 0.00013 0.00005 -0.00005 -0.00001 0.00008 0.00009 -0.00016 -0.00007 -0.00006 0.00014 -0.00014 0.00007 0.00008 0.00002 0.00000 -0.00003 0.00006 -0.00009 0.00003 -0.00012 -0.00005 0.00012 0.00004 -0.00026 0.00018 0.00006 0.00001 -0.00007 -0.00013 0.00002 0.00010 -0.00010 -0.00005 0.00015 0.00001 -0.00006 0.00008 0.00001 -0.00011 0.00010 -0.00009 0.00017 -0.00006 -0.00361 -0.00415 0.00001 0.00008 0.00004 0.00012 -0.00016 0.00011 -0.00019 0.00008 -0.00032 0.00022 -0.00028 0.00026 0.00011 0.00029 0.00001 0.00020 -0.00023 0.00012 -0.00014 0.00022 0.00019 0.00005 -0.00008 -0.00022 -0.00030 -0.00025 -0.00003 0.00003 -0.00008 -0.00009 -0.00026 -0.00027 -0.00095 -0.00078 -0.00077 -0.00060 -0.00006 -0.00005 0.00007 0.00009 0.00016 0.00007 -0.00040 -0.00049 0.00029 0.00056 -0.00002 0.00024 0.00017 0.00028 0.00011 0.00023 0.00111 0.00051 0.00094 0.00034 0.00018 0.00006 0.00028 0.00016 -0.00052 0.00012 -0.00080 -0.00015 2.63589 1.86869 2.39938 2.40652 2.73152 2.74627 2.72674 2.68010 2.84011 2.71319 2.70585 2.70162 2.83503 2.62613 2.07096 2.06797 2.65202 2.81983 2.63766 2.06923 2.80367 2.69082 2.07374 2.57919 2.07082 2.06899 2.06997 1.94896 2.07106 2.17101 2.03973 2.08149 2.15405 2.03538 2.07989 2.10189 2.10125 2.10809 2.11794 2.05713 2.11234 2.06732 2.10308 2.09468 2.05624 2.13157 2.04618 2.12162 2.11150 2.14929 2.07428 2.05173 2.09779 2.07749 2.10782 2.12144 2.10440 2.05701 2.10340 2.09018 2.08853 2.12177 2.01842 2.13793 2.09712 2.10343 2.08147 2.10403 2.03268 2.14559 2.95870 -0.27669 -0.20858 2.75953 2.87449 -0.44058 0.12709 -3.03350 -2.96038 0.16223 -0.21580 3.01901 2.86823 -0.18014 0.13647 -2.99738 -2.84327 0.30607 -0.41060 2.86732 2.56175 -0.44352 0.03080 3.14057 -3.09181 0.01796 -0.04127 3.11458 3.08110 -0.04623 0.02279 3.12547 -3.12629 -0.02361 3.08355 -0.03068 -0.05052 3.11844 -0.10720 3.07504 3.06687 -0.03408 -2.96736 0.12429 0.07695 -3.11459 -2.69447 0.34165 0.31684 -2.93022 -0.06904 3.12477 3.05804 -0.03133 3.05348 -0.04422 -0.11520 3.07029 0.05227 -3.14089 -3.03943 0.05060 -0.03386 3.06091 -3.06269 0.03207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.004657 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 17 10 25 11 13 5 6 10 7 11 8 12 9 13 9 18 19 14 15 16 20 17 16 21 17 22 23 24 1.3948 0.9889 1.2697 1.2735 1.4455 1.4533 1.443 1.4182 1.503 1.4358 1.4319 1.4296 1.5002 1.3897 1.0959 1.0943 1.4034 1.4922 1.3958 1.095 1.4837 1.4239 1.0974 1.3648 1.0958 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 2 2 5 6 6 16 3 3 7 10 10 16 11 11 17 12 12 14 13 13 15 1 4 4 4 5 5 5 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 25 6 10 10 7 11 11 8 12 12 9 13 13 9 18 18 8 19 19 4 14 14 5 15 15 16 20 20 7 17 17 16 21 21 17 22 22 14 23 23 15 24 24 111.6599 118.6596 124.3926 116.8681 119.2561 123.4127 116.6279 119.1729 120.4331 120.3848 120.7932 121.3449 117.8606 121.0273 118.4482 120.4993 120.013 117.8193 122.1285 117.2441 121.5625 120.9732 123.1433 118.8622 117.5453 120.1908 119.0311 120.773 121.5571 120.572 117.8524 120.522 119.7616 119.6552 121.5677 115.6505 122.4899 120.1559 120.5238 119.2538 120.5571 116.4544 122.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 25 25 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 18 18 1 1 4 4 2 2 5 5 6 6 20 20 3 3 7 7 10 10 21 21 11 11 22 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 14 7 11 7 11 8 12 8 12 1 14 1 14 9 13 9 13 2 15 2 15 9 18 9 18 16 20 16 20 8 19 8 19 3 17 3 17 7 19 7 19 16 21 16 21 17 22 17 22 14 23 14 23 15 24 15 24 12 23 12 23 13 24 13 169.7283 -15.6154 -11.9512 158.1048 164.6938 -25.2502 7.2907 -173.8131 -169.606 9.2902 -12.3461 172.9642 164.3537 -10.336 7.8128 -171.754 -162.9079 17.5253 -23.5121 164.2786 146.7853 -25.424 1.7542 179.9387 -177.1426 1.0419 -2.3475 178.4665 176.5353 -2.6507 1.3103 179.0813 -179.1082 -1.3372 176.729 -1.713 -2.8501 178.7079 -6.1384 176.1896 175.7143 -1.9578 -170.0265 7.117 4.432 -178.4246 -154.3985 19.5432 18.1551 -167.9033 -3.9654 179.02 175.2063 -1.8083 174.8878 -2.5626 -6.6542 175.8955 2.9842 -179.9634 -174.1623 2.8901 -1.9101 175.37 -175.4337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390221 0.000000 6.331780 5.077038 0.000000 2.367473 3.033635 4.814487 0.000000 2.824396 2.402892 3.609777 1.423379 0.000000 3.652882 4.377792 5.065565 1.426112 2.456125 0.000000 4.193700 3.516143 2.383377 2.434979 1.386319 2.817391 0.000000 4.821025 5.063119 4.229445 2.462628 2.815236 1.430167 2.423225 0.000000 5.031315 4.732360 2.860595 2.825032 2.438731 2.435190 1.423537 1.372119 0.000000 1.366445 3.066497 6.120270 1.443409 2.535165 2.441260 3.780224 3.755439 4.263095 0.000000 2.642954 1.206100 4.035734 2.573041 1.510773 3.855560 2.474207 4.314482 3.793850 3.062242 0.000000 4.151309 5.352479 6.471894 2.473757 3.765836 1.430157 4.247536 2.487813 3.741426 2.789969 5.035029 0.000000 5.150843 3.958181 1.210077 3.813871 2.511001 4.312440 1.497094 3.774903 2.510153 5.033754 2.862667 5.742431 0.000000 2.407206 4.323836 7.292287 2.478184 3.795223 2.832176 4.912012 4.261734 5.101019 1.380159 4.430770 2.428571 6.269144 0.000000 3.851913 2.366939 3.545362 3.810185 2.528608 4.965381 2.865078 5.131500 4.281294 4.400701 1.501012 6.249660 2.467066 5.780380 0.000000 3.682302 5.323679 7.429327 2.846500 4.268086 2.437379 5.086570 3.743318 4.872050 2.410747 5.254830 1.373514 6.556426 1.419207 6.577743 0.000000 4.898615 3.486347 2.371394 4.271494 2.876460 5.142298 2.530148 4.933299 3.817834 5.182423 2.458555 6.533315 1.499753 6.531081 1.332863 7.107426 0.000000 5.777510 6.123010 4.910580 3.443728 3.905273 2.174759 3.419507 1.090616 2.144752 4.613474 5.401853 2.699985 4.653894 4.877911 6.194711 4.068585 5.909252 0.000000 6.093282 5.621224 2.538957 3.919192 3.413455 3.440204 2.167633 2.158024 1.094896 5.356983 4.634985 4.642542 2.679062 6.173793 4.874469 5.856273 4.135839 2.503047 0.000000 5.238543 6.354739 6.908270 3.448647 4.624460 2.171762 4.863998 2.697390 4.064566 3.878259 5.980820 1.088410 6.330959 3.420307 7.133349 2.144459 7.278419 2.450376 4.785200 0.000000 2.692441 4.793762 8.253838 3.466833 4.687077 3.916989 5.889072 5.346256 6.165340 2.156703 5.087733 3.401616 7.185745 1.085096 6.420281 2.169963 7.301169 5.941468 7.244019 4.304622 0.000000 4.110313 2.665782 4.489940 4.608214 3.462732 5.863998 3.941454 6.150895 5.352333 4.935373 2.203762 7.071354 3.489170 6.293111 1.090806 7.245290 2.144130 7.223610 5.948883 8.009249 6.788449 0.000000 4.562542 6.310877 8.476933 3.937461 5.358675 3.433138 6.153639 4.632566 5.846365 3.389552 6.315557 2.147296 7.631830 2.163154 7.651595 1.091339 8.197809 4.774334 6.782325 2.487786 2.473182 8.288980 0.000000 5.870279 4.433023 2.619993 5.330267 3.951323 6.153211 3.478105 5.836461 4.636430 6.224323 3.481639 7.550712 2.198749 7.573269 2.141765 8.151170 1.091757 6.754686 4.762495 8.260022 8.323633 2.551908 9.239178 0.000000 0.991742 3.017838 7.307912 3.236589 3.802751 4.408697 5.177947 5.671211 5.980126 1.974759 3.509820 4.661410 6.123126 2.510485 4.669998 3.917098 5.796115 6.573997 7.052971 5.737379 2.370452 4.772144 4.623793 6.735709 0.000000 0.8680156 0.4325248 0.2970831 -9.98395 -9.93435 -9.93407 -9.93316 -9.92940 -9.92929 -9.92637 -9.92168 -9.92163 -9.91925 -9.91858 -9.91123 -1.00097 -0.99405 -0.98709 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180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80292 -18.76901 -18.76540 -9.99875 -9.99629 -9.98395 -9.93435 -9.93407 -9.93316 -9.92940 -9.92929 -9.92637 -9.92168 -9.92163 -9.91925 -9.91858 -9.91123 -1.00097 -0.99405 -0.98709 -0.82263 -0.78318 -0.75485 -0.71946 -0.70131 -0.67402 -0.62830 -0.59592 -0.58826 -0.57853 -0.52935 -0.51889 -0.48045 -0.47469 -0.46506 -0.44232 -0.43150 -0.41990 -0.41090 -0.40381 -0.39855 -0.38732 -0.37881 -0.37294 -0.36703 -0.35888 -0.35454 -0.34253 -0.33232 -0.32173 -0.30270 -0.29902 -0.26583 -0.25134 -0.24314 -0.22174 -0.20668 -0.19739 -0.13396 -0.07673 -0.06410 -0.02735 -0.01326 0.01619 0.02459 0.06563 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2.528164 0.000000 5.309468 6.324779 6.924328 3.488846 4.673287 2.184299 4.899623 2.704633 4.090085 3.932497 6.002765 1.094988 6.366343 3.441753 7.229753 2.170523 7.381424 2.448177 4.809987 0.000000 2.691809 4.807334 8.320534 3.469115 4.715764 3.928531 5.924997 5.359204 6.189411 2.168592 5.171271 3.431423 7.233950 1.097402 6.578985 2.185898 7.446736 5.956573 7.263223 4.340954 0.000000 4.474325 2.606834 4.546217 4.752019 3.522850 6.002707 3.979039 6.241398 5.405242 5.153133 2.200730 7.239506 3.489027 6.530319 1.095842 7.453907 2.161103 7.311955 5.971415 8.165842 7.051158 0.000000 4.613606 6.269107 8.533871 3.965026 5.405847 3.448903 6.202175 4.652630 5.884960 3.438255 6.363621 2.167783 7.687505 2.179447 7.785863 1.094863 8.336502 4.791645 6.819911 2.512280 2.502396 8.505101 0.000000 6.088257 4.503416 2.622387 5.460885 4.024873 6.290003 3.529739 5.943918 4.706219 6.374614 3.508255 7.704200 2.202134 7.745987 2.165260 8.329231 1.095401 6.863100 4.804316 8.411234 8.504484 2.549208 9.423914 0.000000 0.988877 3.235364 7.434220 3.266319 3.870203 4.447219 5.251382 5.710093 6.031734 1.985311 3.713626 4.703439 6.217745 2.525766 4.915684 3.940266 5.998760 6.611039 7.096661 5.782147 2.350615 5.142347 4.646526 6.957489 0.000000 0.8429211 0.4182422 0.2902368 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 36966 LenC2= 6466 LenP2D= 22291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -762.687755325971 -762.768825186102 -0.081069860131 -762.851271943894 -0.082446757792 -762.332315278215 0.518956665679 -762.914162631607 -0.581847353392 -762.949911188592 -0.035748556985 -762.955810434311 -0.005899245719 -762.956224287094 -0.000413852783 -762.956251694778 -0.000027407684 -762.956255297965 -0.000003603187 -762.956258573735 -0.000003275770 -762.956258570813 0.000000002922 -762.956258748934 -0.000000178121 -762.956258819159 -0.000000070225 -762.956258835831 -0.000000016672 -762.956258837219 -0.000000001387 -762.956258837307 -0.000000000088 -762.956258837327 -0.000000000020 -762.956258837326 0.000000000001 -762.956258837 19 7.603199876210e+02 -4.004890802412e+03 1.369675290439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55042844e+00 3.47595569e-01 -7.63973484e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007047922 0.024790245 -0.011052523 0.025952836 0.056827263 0.054357336 -0.056294725 -0.062680236 0.009737415 0.010633633 0.005852019 0.003877730 0.005553214 0.019681989 -0.002680859 0.005860456 -0.011168050 -0.000431917 -0.008469866 -0.012501081 0.000554654 0.012927336 -0.003629749 0.001206486 -0.015861196 -0.004645585 -0.000008163 -0.012667727 -0.003868040 0.001488355 -0.037987907 -0.055966973 -0.043952918 -0.009218961 -0.013835836 -0.000072324 0.050064612 0.061764333 -0.010298333 0.007715384 -0.009195799 0.001134762 0.020377216 0.022514610 0.000457656 0.014918425 0.008211571 0.000614361 -0.019975881 -0.023488262 -0.005570235 0.001443602 -0.003234917 -0.000210679 -0.000425985 0.000440697 -0.000017606 0.001637811 -0.004410589 -0.000404281 0.003627852 0.006814070 -0.001078808 -0.003600634 0.003705036 0.002060247 0.002483077 -0.001537381 -0.000123909 -0.003820784 0.001570002 0.001044849 -0.001919709 -0.002009336 -0.000631296 0.062680236 0.020706609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.977375167146 -762.977395734412 -0.000020567266 -762.977394148210 0.000001586202 -762.977396054184 -0.000001905974 -762.977396008451 0.000000045733 -762.977396101561 -0.000000093110 -762.977396104538 -0.000000002977 -762.977396104687 -0.000000000149 -762.977396104727 -0.000000000040 -762.977396104727 0.000000000001 -762.977396105 10 7.593404230215e+02 -3.972191233617e+03 1.353884336716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805098 -18.769785 -18.767367 -10.002688 -10.002199 -9.989509 -9.945340 -9.942957 -9.940780 -9.939957 -9.939830 -9.936784 -9.928895 -9.928521 -9.925975 -9.924166 -9.918897 -0.988026 -0.960290 -0.957212 -0.818392 -0.780952 -0.753297 -0.720036 -0.700141 -0.674085 -0.634881 -0.595346 -0.589721 -0.577144 -0.529876 -0.520210 -0.477910 -0.477273 -0.465335 -0.439853 -0.433307 -0.420998 -0.409584 -0.397309 -0.394009 -0.382888 -0.374293 -0.368013 -0.363287 -0.356657 -0.350820 -0.341469 -0.330328 -0.322904 -0.307540 -0.295278 -0.264902 -0.251625 -0.243173 -0.220399 -0.212319 -0.201475 -0.149635 -0.086942 -0.074678 -0.033756 -0.019618 0.010007 0.023887 0.059406 0.084204 0.097597 0.105797 0.110632 0.124238 0.131385 0.139893 0.146725 0.152654 0.161379 0.170044 0.183250 0.199431 0.204606 0.213210 0.226672 0.231845 0.237484 0.246972 0.255322 0.262239 0.262864 0.282615 0.292406 0.296427 0.309209 0.314906 0.321459 0.326689 0.335678 0.336144 0.348011 0.349541 0.352623 0.359934 0.365096 0.366427 0.373829 0.378740 0.385427 0.395368 0.398219 0.405669 0.412358 0.418159 0.421707 0.432684 0.462983 0.469801 0.476728 0.482369 0.488622 0.493516 0.502165 0.525920 0.538643 0.547846 0.574518 0.579287 0.587910 0.616187 0.627356 0.632068 0.652102 0.674587 0.681483 0.709070 0.715231 0.738651 0.749480 0.761452 0.780293 0.806207 0.813205 0.838320 0.878639 0.880895 0.889491 0.912907 0.924225 0.925697 0.947473 0.970861 0.976659 0.988960 0.995193 1.011858 1.079056 1.081285 1.110208 1.135484 1.147381 1.168730 1.188213 1.220048 1.236401 1.254082 1.352045 1.402229 1.440734 1.657388 1.696467 1.736280 22.213366 22.440845 22.487632 22.536620 22.541784 22.554478 22.585974 22.620757 22.653261 22.670882 22.699799 22.748286 22.752769 22.780378 41.510747 41.530679 41.549262 29.116357 29.117147 29.116800 15.955073 15.955475 15.955867 15.952636 15.952986 15.953647 15.953495 15.952726 15.953867 15.953693 15.955621 15.954339 15.953568 15.954126 2.566849 2.601870 2.641736 1.543910 1.588510 1.579875 1.681961 1.676168 1.737272 1.856160 1.556236 1.542209 1.531706 1.620400 1.580265 1.278211 1.631505 1.472428 1.369248 1.517776 1.561063 1.327912 1.161493 1.453040 1.659460 1.594537 1.862482 1.728472 1.446504 1.743017 1.679405 1.560792 1.649348 1.800114 1.373607 1.576709 1.606671 1.287568 2.367721 2.333928 1.614653 1.931989 1.504947 1.604765 1.717738 1.796956 1.678747 1.508180 1.857016 1.533064 1.502710 1.370809 1.405219 1.556863 1.300758 1.466524 1.744866 1.734938 1.516628 1.366829 1.565901 1.866005 1.170206 1.533424 1.405042 1.610838 1.430595 1.119912 1.563626 1.348590 1.619192 1.524414 2.121756 1.733303 1.458607 1.458933 1.836041 2.017968 1.917180 1.893475 1.874444 1.842629 1.796338 1.718321 1.641004 1.775416 1.546924 2.216404 2.027592 1.862727 2.028957 1.838850 2.084985 2.018109 1.830914 1.710424 1.952375 2.226425 2.058245 1.967053 1.814737 2.514987 1.998327 2.207950 2.139143 2.419142 2.505221 1.992905 1.896161 2.314849 3.489476 2.615150 2.917945 2.858535 2.505920 2.502477 2.295146 2.065616 2.369040 2.273757 2.434904 2.504717 2.442024 2.864850 2.658692 2.489179 2.588214 2.877859 2.733710 2.938755 2.901394 2.821780 2.849950 2.869813 2.956656 2.947500 2.853585 2.875713 2.855783 2.657463 2.587990 2.912111 2.983117 2.980659 2.992128 2.971822 2.789127 2.849863 2.902409 5.146704 5.184182 5.107652 57.415940 57.408951 57.404924 57.399679 57.405380 57.400410 57.406952 57.407122 57.399187 57.405552 57.390331 57.389159 57.398938 57.382593 105.845693 105.844315 105.842464 7.593404230215D+02 PT2220.200S 2018-04-20T17:39:14.000+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 O O O C C C C C C C C C C C C C C H H H H H H H H -0.434510 -0.118026 -0.154181 0.080951 0.153478 0.461397 0.212781 -0.465724 -0.420619 0.233734 -0.024514 -0.476437 -0.037389 -0.450759 -0.234075 -0.200187 -0.265510 0.251925 0.281135 0.249459 0.234245 0.261802 0.232684 0.261162 0.367178 0.00000 -9.98951 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13230 0.85943 0.94817 0.90115 1.18361 0.99708 1.27798 0.40130 0.22333 0.49996 1.13259 0.85907 0.98194 0.87497 1.25178 1.12334 0.97104 0.37736 0.30207 0.30289 1.13257 0.85910 0.98010 0.86692 1.22784 1.18206 0.94063 0.34808 0.31816 0.34661 1.17429 0.81376 0.74685 0.48501 0.90591 0.90757 0.80502 -0.09246 -0.08200 0.21555 1.17435 0.81369 0.74843 0.51443 0.91442 0.90618 0.77630 -0.12421 -0.09490 0.20757 1.17438 0.81380 0.75709 0.45713 0.93086 0.90792 0.75984 -0.10660 -0.34202 0.20677 1.17435 0.81378 0.75111 0.49838 0.90217 0.92629 0.77591 -0.12856 -0.16288 0.23617 1.17439 0.81394 0.75297 0.58414 0.93064 0.93503 0.74380 0.14294 0.14178 0.23897 1.17437 0.81397 0.75263 0.57418 0.94567 0.93152 0.73827 0.13856 0.13091 0.21691 1.17444 0.81384 0.77289 0.34322 0.94667 0.78175 0.79826 -0.02476 0.01108 0.17129 1.17457 0.81380 0.78658 0.39965 0.89439 0.84466 0.74509 0.08170 0.10140 0.13282 1.17434 0.81404 0.74864 0.56077 0.90551 0.93953 0.78078 0.09342 0.19584 0.25272 1.17458 0.81376 0.78945 0.38226 0.90254 0.89270 0.69015 0.09282 0.08129 0.17947 1.17432 0.81412 0.74475 0.54362 0.90542 0.92126 0.80952 0.06890 0.16389 0.27311 1.17448 0.81396 0.76477 0.54932 0.90305 0.95850 0.72152 0.02384 0.13102 0.21047 1.17442 0.81412 0.75672 0.52875 0.94826 0.90702 0.74749 0.13153 -0.03123 0.23175 1.17445 0.81398 0.76112 0.55553 0.95351 0.90382 0.73888 0.14157 0.01687 0.22544 0.51468 0.23523 0.50872 0.20391 0.51494 0.23652 0.51237 0.26346 0.50820 0.23110 0.51516 0.25177 0.50863 0.22790 0.48099 0.15389 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 O O O C C C C C C C C C C C C C C H H H H H H H H -0.424326 -0.177052 -0.202084 0.120510 0.163744 0.440834 0.213286 -0.458598 -0.417005 0.211330 0.025344 -0.465593 0.000975 -0.418926 -0.250932 -0.208845 -0.285176 0.250089 0.287372 0.248541 0.224163 0.260698 0.233066 0.263462 0.365124 0.00000 1.54138450e+00 2.37512417e-01 -3.53203283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9178 0.6037 -0.8978 4.0644 -84.8277 -89.0890 -102.9695 -6.2506 -1.8544 -5.8893 7.4677 3.2064 -10.6741 -6.2506 -1.8544 -5.8893 72.1752 -0.0568 -9.7982 35.3993 66.8214 0.1094 -9.8139 -1.5679 -13.8722 -2.1478 -2934.1503 -1341.1648 -186.0830 -118.7274 -24.5820 41.9269 -82.4774 -6.0388 -35.2725 -685.7951 -591.7899 -312.7839 -44.9281 -15.9913 20.7022 0 -762.9773961 7.499E-9 3.074E-5 5.5520499,2.3838673,-7.9359172,-4.6471935,-1.3787067,-4.3785363 C01 [X(C14H8O3)] 1.5413845 0.2375124 -0.3532033 @ -0.000008178 0.000029494 -0.000037662 -0.000050796 -0.000035174 -0.000019838 0.000018470 0.000004412 -0.000007074 -0.000071525 0.000030951 0.000000598 0.000113923 0.000027625 0.000014492 0.000045227 -0.000026148 -0.000022222 -0.000073725 0.000000549 0.000011775 -0.000035728 0.000013825 0.000006230 0.000057541 -0.000015345 0.000006763 0.000009912 -0.000074694 0.000049418 0.000046167 -0.000029774 -0.000021262 -0.000023863 0.000021064 0.000000321 -0.000009066 0.000062480 -0.000014122 0.000028517 0.000013029 -0.000017283 -0.000000926 0.000039777 0.000032257 -0.000007434 0.000007575 0.000000238 -0.000033847 -0.000075800 0.000018423 -0.000002649 0.000000253 -0.000001241 -0.000006678 0.000005981 0.000004807 0.000003134 0.000000761 0.000005785 -0.000017605 -0.000004586 -0.000007868 0.000015291 0.000002704 -0.000016779 -0.000004059 -0.000014855 -0.000006570 0.000010850 0.000014586 0.000005677 -0.000002954 0.000001312 0.000015135 216.1479999999999 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298908 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30840.inp" -scrdir="/scratch/" chk=000298908-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 000298908 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000033 0.003907 0.000870 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.852969e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.9890804639 186 440 186 58 58 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 25 25 25 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 0 216.1479999999999 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649517 0.000000 6.453264 5.362238 0.000000 2.422867 3.031992 4.887567 0.000000 2.910176 2.440898 3.702023 1.445550 0.000000 3.716507 4.368010 5.102438 1.453260 2.493322 0.000000 4.276475 3.608035 2.423255 2.470796 1.418229 2.847937 0.000000 4.879811 5.073631 4.230409 2.491487 2.850959 1.435759 2.441846 0.000000 5.095408 4.795602 2.841018 2.861781 2.476100 2.459605 1.429606 1.389716 0.000000 1.394782 3.098649 6.186384 1.442974 2.555047 2.467708 3.809916 3.777875 4.288416 0.000000 2.871484 1.269712 4.170409 2.596440 1.503012 3.871853 2.486197 4.314990 3.800158 3.134814 0.000000 4.219524 5.323689 6.501356 2.504091 3.807196 1.431914 4.279793 2.488280 3.762418 2.838545 5.061098 0.000000 5.246467 4.109031 1.273474 3.856186 2.544734 4.346763 1.500237 3.792674 2.509792 5.072564 2.900632 5.778323 0.000000 2.442148 4.322671 7.352406 2.477104 3.822388 2.832483 4.943494 4.265021 5.119224 1.403396 4.498509 2.443899 6.313072 0.000000 4.103200 2.380740 3.623929 3.900580 2.561256 5.051766 2.886102 5.185487 4.312110 4.534112 1.492193 6.352867 2.474507 5.925102 0.000000 3.734815 5.290686 7.488267 2.870771 4.312463 2.451279 5.132804 3.761977 4.908810 2.454966 5.301750 1.395788 6.610216 1.423925 6.708333 0.000000 5.100925 3.587629 2.396918 4.372604 2.933137 5.238348 2.555781 4.996820 3.849908 5.304993 2.494334 6.641988 1.483719 6.667362 1.364823 7.242168 0.000000 5.835960 6.124130 4.893132 3.477443 3.945595 2.182083 3.440396 1.095905 2.162926 4.642316 5.401070 2.695874 4.670841 4.882315 6.247202 4.085772 5.969999 0.000000 6.147103 5.697640 2.469828 3.954497 3.447946 3.464321 2.168299 2.178631 1.094322 5.377867 4.638187 4.662284 2.665750 6.188430 4.885671 5.891816 4.140399 2.528164 0.000000 5.309469 6.324780 6.924328 3.488846 4.673288 2.184299 4.899624 2.704633 4.090085 3.932497 6.002766 1.094989 6.366344 3.441754 7.229753 2.170523 7.381425 2.448177 4.809987 0.000000 2.691810 4.807335 8.320534 3.469115 4.715765 3.928530 5.924998 5.359204 6.189411 2.168591 5.171272 3.431422 7.233951 1.097402 6.578985 2.185898 7.446737 5.956573 7.263223 4.340954 0.000000 4.474325 2.606834 4.546217 4.752019 3.522849 6.002707 3.979039 6.241397 5.405241 5.153133 2.200730 7.239506 3.489026 6.530320 1.095841 7.453906 2.161103 7.311954 5.971415 8.165842 7.051159 0.000000 4.613605 6.269107 8.533870 3.965026 5.405847 3.448903 6.202175 4.652630 5.884959 3.438254 6.363621 2.167782 7.687505 2.179447 7.785863 1.094863 8.336501 4.791644 6.819910 2.512280 2.502395 8.505101 0.000000 6.088257 4.503415 2.622388 5.460886 4.024873 6.290004 3.529739 5.943918 4.706220 6.374614 3.508255 7.704201 2.202134 7.745987 2.165261 8.329231 1.095401 6.863100 4.804316 8.411235 8.504484 2.549208 9.423914 0.000000 0.988878 3.235365 7.434220 3.266319 3.870204 4.447219 5.251383 5.710094 6.031734 1.985311 3.713626 4.703439 6.217745 2.525766 4.915683 3.940266 5.998761 6.611039 7.096661 5.782148 2.350616 5.142348 4.646526 6.957489 0.000000 C14H8O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,12,14,8,9,17,15,6,7,13,10,11,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s2s5;s6;s3s7;s10;s11;s12s14;s13s15;s8;s9;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8429212 0.4182422 0.2902368 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= 36966 LenC2= 6466 LenP2D= 22291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -762.719847998641 -762.787617900074 -0.067769901434 -762.859476756536 -0.071858856462 -762.389935071069 0.469541685467 -762.941380322595 -0.551445251526 -762.962566461772 -0.021186139177 -762.975854126382 -0.013287664610 -762.977233312593 -0.001379186211 -762.977310032529 -0.000076719936 -762.977319068826 -0.000009036297 -762.977401713103 -0.000082644276 -762.977401238204 0.000000474898 -762.977401958314 -0.000000720110 -762.977401969714 -0.000000011400 -762.977402029364 -0.000000059650 -762.977402039360 -0.000000009996 -762.977402039641 -0.000000000282 -762.977402039646 -0.000000000004 -762.977402039647 -0.000000000001 -762.977402040 19 7.593403894968e+02 -3.972191194320e+03 1.353884322319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509237. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.52D-15 1.28D-09 XBig12= 9.72D+02 1.64D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 3.56D+02 3.58D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 1.95D+00 1.13D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 1.55D-03 3.99D-03. 69 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 4.33D-07 4.35D-05. 14 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 5.46D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 7.16D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.795 9.626 189.918 8.400 -0.677 67.283 574.464 109.240 538.100 44.909 21.893 117.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408S 2018-04-20T17:45:19.000+02:00 -18.80510 -18.76978 -18.76736 -10.00269 -10.00220 -9.98951 -9.94534 -9.94296 -9.94078 -9.93996 -9.93983 -9.93679 -9.92890 -9.92852 -9.92597 -9.92417 -9.91890 -0.98803 -0.96029 -0.95721 -0.81839 -0.78095 -0.75330 -0.72004 -0.70014 -0.67409 -0.63488 -0.59535 -0.58972 -0.57715 -0.52988 -0.52021 -0.47791 -0.47727 -0.46534 -0.43985 -0.43331 -0.42100 -0.40958 -0.39731 -0.39401 -0.38289 -0.37429 -0.36801 -0.36329 -0.35666 -0.35082 -0.34147 -0.33033 -0.32290 -0.30754 -0.29528 -0.26490 -0.25162 -0.24317 -0.22040 -0.21232 -0.20148 -0.14963 -0.08694 -0.07468 -0.03376 -0.01962 0.01001 0.02388 0.05941 0.08421 0.09760 0.10579 0.11063 0.12424 0.13138 0.13989 0.14672 0.15265 0.16138 0.17005 0.18325 0.19943 0.20460 0.21321 0.22666 0.23184 0.23748 0.24698 0.25531 0.26223 0.26287 0.28262 0.29240 0.29642 0.30921 0.31490 0.32146 0.32669 0.33568 0.33614 0.34801 0.34955 0.35262 0.35993 0.36509 0.36643 0.37383 0.37874 0.38543 0.39537 0.39822 0.40567 0.41235 0.41817 0.42171 0.43267 0.46298 0.46980 0.47672 0.48238 0.48863 0.49351 0.50216 0.52591 0.53864 0.54785 0.57451 0.57930 0.58792 0.61619 0.62736 0.63208 0.65210 0.67459 0.68149 0.70907 0.71523 0.73865 0.74947 0.76145 0.78030 0.80622 0.81320 0.83832 0.87862 0.88089 0.88949 0.91290 0.92422 0.92570 0.94747 0.97087 0.97666 0.98897 0.99519 1.01185 1.07906 1.08128 1.11022 1.13548 1.14738 1.16870 1.18823 1.22001 1.23640 1.25408 1.35204 1.40223 1.44074 1.65738 1.69646 1.73627 22.21337 22.44084 22.48763 22.53662 22.54178 22.55448 22.58597 22.62076 22.65326 22.67088 22.69980 22.74829 22.75277 22.78038 41.51074 41.53068 41.54927 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 O O O C C C C C C C C C C C C C C H H H H H H H H -0.424328 -0.177037 -0.202093 0.120475 0.163814 0.440792 0.213228 -0.458561 -0.417034 0.211328 0.025305 -0.465554 0.001017 -0.418911 -0.250918 -0.208857 -0.285173 0.250071 0.287391 0.248529 0.224156 0.260705 0.233064 0.263463 0.365127 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 O O O C C C C C C C C C C C C C C -0.059201 -0.177037 -0.202093 0.120475 0.163814 0.440792 0.213228 -0.208490 -0.129642 0.211328 0.025305 -0.217025 0.001017 -0.194755 0.009788 0.024207 -0.021710 0.00000 1.54062703e+00 2.18220149e-01 -3.68638141e-01 2.48795468e+02 9.62577385e+00 1.89918398e+02 8.40012711e+00 -6.76846747e-01 6.72826500e+01 -12.4177 -4.5322 0.0006 0.0008 0.0009 4.6629 69.0465 74.3802 112.1152 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 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 69.0443 74.3790 112.1144 176.6843 187.5723 221.1779 253.3834 264.7253 276.6708 310.3521 324.2729 393.8209 429.0988 463.6708 477.7492 482.8933 493.1365 519.0258 568.3937 578.3619 590.5327 626.1975 639.1891 666.4239 734.3342 757.0642 773.7628 779.3129 825.4503 838.3045 856.7134 877.4281 890.9491 939.1704 967.7375 992.8372 1004.1868 1038.8862 1059.6272 1092.8445 1134.5905 1163.0021 1167.9835 1192.6426 1215.4793 1249.6564 1270.9338 1302.0106 1346.0973 1368.8222 1401.5404 1406.0527 1425.2057 1459.7545 1510.3556 1534.3330 1556.4096 1562.0024 1595.8710 1614.3115 1628.9632 3122.2590 3135.6852 3140.2712 3142.4028 3164.5168 3165.8048 3168.7532 3586.0177 5.8225 7.2518 7.8061 5.4658 5.0509 5.8532 3.7325 2.0304 3.7487 3.9081 3.7634 6.2379 6.7604 4.8548 5.2636 5.0710 4.3133 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