Gaussian 09 GINC-KIMIK2028 CBGUSER 000284279 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13030639999988 0 1 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27430.inp" -scrdir="/scratch/" chk=000284279.chk nprocshared=4 mem=7GB #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 000284279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 3 6 7 8 9 9 10 10 11 12 12 13 14 2 4 5 9 13 8 8 11 10 12 11 15 13 14 16 14 17 1.8518 1.6055 1.6036 1.8736 1.3846 1.2967 1.2931 1.4907 1.3988 1.4064 1.4104 1.0946 1.4184 1.4075 1.0943 1.4085 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 6 6 7 1 1 10 9 9 11 8 8 10 9 9 14 3 3 11 12 12 13 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 7 11 11 10 12 12 11 15 15 10 13 13 14 16 16 11 14 14 13 17 17 107.1678 105.8088 96.5188 123.2592 109.5006 111.0406 125.426 116.6164 117.9422 118.0552 117.769 124.1747 117.4707 123.0423 119.4854 117.5576 122.7279 119.7145 117.7135 120.9145 121.3717 121.3382 117.413 121.2336 119.6768 121.3638 118.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 6 6 7 7 1 1 12 12 1 1 10 10 9 9 15 15 8 8 10 10 9 9 16 16 3 3 11 11 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 10 12 10 12 10 12 10 13 10 13 11 15 11 15 14 16 14 16 8 13 8 13 3 14 3 14 13 17 13 17 12 17 12 17 75.8816 -104.4752 -173.286 6.3572 -33.8579 145.7853 -22.3591 157.6523 156.2913 -23.6973 178.4934 -1.0447 -1.1251 179.3369 -179.4766 0.7435 0.1429 -179.637 -178.4603 1.5286 1.0948 -178.9162 -2.4981 178.9608 177.5135 -1.0276 0.4238 -179.1887 -179.7973 0.5901 -178.5789 1.043 0.0175 179.6394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23307 LenC2= 3965 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.41D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00108 0.01374 0.01540 0.01844 0.01977 0.01993 0.02026 0.02053 0.02279 0.02471 0.07602 0.09738 0.09939 0.15293 0.16012 0.16023 0.21020 0.21364 0.22434 0.22643 0.23581 0.23707 0.24778 0.24958 0.25006 0.25013 0.25128 0.25291 0.31495 0.34297 0.34318 0.34448 0.35405 0.40718 0.41589 0.43934 0.44325 0.45213 0.48173 0.49573 0.50249 0.50527 0.68747 0.71179 RFO step: Lambda=-4.13949990D-09. 1 2 0.00021651 0.00000005 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.49977 3.03344 3.03045 3.53939 2.61502 2.43717 2.42665 2.81904 2.63983 2.65938 2.66813 2.06952 2.68262 2.65757 2.06761 2.66467 2.06590 1.85267 1.86218 1.68562 2.15460 1.91715 1.92931 2.18145 2.03675 2.06494 2.06048 2.05595 2.16673 2.05496 2.14626 2.08194 2.04658 2.15162 2.08498 2.05259 2.11266 2.11789 2.12908 2.03887 2.11520 2.09180 2.11855 2.07282 1.60980 -1.53835 -2.75642 0.37861 -0.32074 2.81429 -0.14351 2.99582 2.98781 -0.15605 3.12418 -0.00922 -0.01040 3.13939 -3.13247 -0.00035 0.00213 3.13425 -3.12781 0.01596 0.00590 -3.13352 -0.02026 3.12982 3.11901 -0.01409 0.00041 -3.13516 -3.13168 0.01594 -3.12786 0.00786 0.00567 3.14139 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 0.00012 0.00018 0.00016 0.00019 0.00017 0.00007 0.00002 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00007 0.00001 -0.00009 -0.00001 0.00005 0.00009 0.00001 0.00006 0.00008 -0.00006 0.00003 -0.00010 0.00007 0.00005 0.00000 -0.00003 -0.00011 -0.00008 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00054 0.00046 0.00057 0.00049 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00009 -0.00001 -0.00008 0.00000 0.00006 0.00013 -0.00002 0.00005 0.00006 0.00004 -0.00003 -0.00005 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00014 0.00012 0.00017 0.00014 0.00017 0.00014 0.00061 0.00048 0.00061 0.00049 -0.00002 0.00000 0.00001 0.00003 -0.00009 0.00008 -0.00012 0.00005 -0.00004 0.00008 -0.00006 0.00006 0.00014 0.00007 0.00002 -0.00006 0.00014 0.00009 -0.00003 -0.00008 -0.00012 -0.00008 -0.00005 0.00000 3.49976 3.03344 3.03045 3.53938 2.61503 2.43716 2.42663 2.81909 2.63985 2.65937 2.66810 2.06952 2.68261 2.65758 2.06761 2.66465 2.06590 1.85267 1.86215 1.68566 2.15462 1.91715 1.92929 2.18149 2.03672 2.06493 2.06047 2.05596 2.16673 2.05493 2.14623 2.08200 2.04658 2.15159 2.08501 2.05261 2.11267 2.11787 2.12905 2.03891 2.11520 2.09178 2.11854 2.07284 1.60994 -1.53824 -2.75626 0.37875 -0.32057 2.81443 -0.14290 2.99630 2.98842 -0.15556 3.12416 -0.00922 -0.01039 3.13942 -3.13255 -0.00027 0.00201 3.13429 -3.12785 0.01604 0.00583 -3.13346 -0.02012 3.12989 3.11903 -0.01415 0.00054 -3.13507 -3.13171 0.01586 -3.12798 0.00779 0.00561 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001226 0.000217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.011529e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 3 6 7 8 9 9 10 10 11 12 12 13 14 2 4 5 9 13 8 8 11 10 12 11 15 13 14 16 14 17 1.852 1.6052 1.6036 1.873 1.3838 1.2897 1.2841 1.4918 1.3969 1.4073 1.4119 1.0951 1.4196 1.4063 1.0941 1.4101 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 6 6 7 1 1 10 9 9 11 8 8 10 9 9 14 3 3 11 12 12 13 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 7 11 11 10 12 12 11 15 15 10 13 13 14 16 16 11 14 14 13 17 17 106.15 106.6952 96.5788 123.4495 109.8447 110.5413 124.9876 116.6974 118.3121 118.057 117.7972 124.1446 117.7403 122.9719 119.2862 117.2605 123.2787 119.4606 117.6049 121.0466 121.3462 121.9876 116.8185 121.1923 119.8514 121.3839 118.7638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 6 6 7 7 1 1 12 12 1 1 10 10 9 9 15 15 8 8 10 10 9 9 16 16 3 3 11 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 10 12 10 12 10 12 10 13 10 13 11 15 11 15 14 16 14 16 8 13 8 13 3 14 3 14 13 17 13 17 12 17 12 92.2347 -88.1411 -157.9313 21.6928 -18.377 161.2471 -8.2224 171.6476 171.1888 -8.9412 179.0023 -0.5281 -0.5959 179.8736 -179.4772 -0.0201 0.122 179.5791 -179.2104 0.9144 0.3379 -179.5373 -1.161 179.3254 178.7063 -0.8074 0.0233 -179.6313 -179.432 0.9133 -179.2132 0.4505 0.3246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13030639999988 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.851829 0.000000 6.016270 6.500806 0.000000 1.605517 2.786059 6.708392 0.000000 1.603609 2.760225 6.771427 2.823692 0.000000 5.353863 5.407479 4.178808 6.807385 5.253317 0.000000 6.404918 6.825550 2.701920 7.575442 6.557853 2.301590 0.000000 5.290861 5.598594 2.945848 6.568387 5.431126 1.296711 1.293065 0.000000 1.873575 2.779809 4.142892 2.845391 2.870408 4.153508 4.758952 3.755379 0.000000 2.816442 3.364222 3.721067 4.115151 3.217181 2.765330 3.611288 2.481262 1.398849 0.000000 4.126159 4.597154 2.443808 5.242553 4.587705 2.373915 2.387560 1.490650 2.401309 1.410416 0.000000 2.818395 3.685169 3.679001 3.080302 4.062889 5.032760 5.080559 4.331006 1.406350 2.478852 2.840898 0.000000 4.632482 5.192837 1.384647 5.379237 5.418415 3.658374 2.903746 2.553496 2.759004 2.446340 1.418447 2.434769 0.000000 4.127908 4.827823 2.386824 4.482570 5.215512 4.818009 4.295040 3.843613 2.408331 2.848065 2.463286 1.407526 1.408499 0.000000 2.969579 3.325942 4.607983 4.487754 2.876335 2.431694 3.898837 2.664542 2.196534 1.094616 2.169619 3.477179 3.436192 3.942600 0.000000 2.931066 3.847803 4.570774 2.591968 4.339881 6.095550 6.157442 5.424718 2.180983 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2.760396 2.445461 1.419583 2.437251 0.000000 4.126313 4.692573 2.379906 4.516608 5.248154 4.832365 4.291899 3.851027 2.406722 2.844441 2.465152 1.406325 1.410080 0.000000 2.966191 3.655126 4.615002 4.437920 2.717335 2.356476 3.927546 2.656944 2.194527 1.095145 2.169244 3.476340 3.435346 3.939536 0.000000 2.934564 3.551834 4.563033 2.684641 4.426682 6.086437 6.174350 5.429781 2.183066 3.460692 3.939167 1.094131 3.438411 2.185352 4.372219 0.000000 5.003765 5.490316 2.575382 5.140781 6.233170 5.795983 4.945666 4.720467 3.414527 3.937190 3.443367 2.184995 2.160337 1.093230 5.032148 2.544866 0.000000 1.1087248 0.3525792 0.2890497 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23307 LenC2= 3962 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1181.91069429316 -1181.32998523609 0.580709057077 -1181.76273434754 -0.432749111453 -1181.19079129764 0.571943049895 -1182.54834257836 -1.357551280716 -1182.40786129536 0.140481283004 -1182.51137541279 -0.103514117432 -1182.60881826875 -0.097442855968 -1182.61726677698 -0.008448508227 -1182.61988151662 -0.002614739633 -1182.62075868791 -0.000877171297 -1182.62077690500 -0.000018217088 -1182.62077850480 -0.000001599798 -1182.62091263710 -0.000134132297 -1182.62091240020 0.000000236893 -1182.62091259057 -0.000000190372 -1182.62091271727 -0.000000126698 -1182.62091276345 -0.000000046179 -1182.62091278436 -0.000000020913 -1182.62091278471 -0.000000000347 -1182.62091278520 -0.000000000491 -1182.62091278522 -0.000000000014 -1182.62091278523 -0.000000000015 -1182.62091279 23 1.178257112419e+03 -4.790263907752e+03 1.428920013743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52949667e-01 1.80347787e+00 2.21152180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 9 9 8 8 8 8 7 6 6 6 6 6 6 1 1 1 0.000023430 -0.000060489 0.000012282 0.000071952 0.000210987 -0.000037584 0.000131412 -0.000019204 0.000024016 -0.000047006 -0.000019661 0.000221582 -0.000042418 -0.000105025 -0.000208542 -0.002480533 0.007000333 0.002921325 0.007936061 -0.003084513 -0.003239567 -0.003864398 -0.002573551 0.000339755 -0.000079664 -0.000250115 -0.000033984 0.000109412 -0.000152952 0.000237275 -0.001373899 -0.001261034 -0.000013026 0.000095381 0.000108416 -0.000469591 -0.000301059 0.000233563 0.000162532 -0.000150197 -0.000011899 0.000011745 0.000007108 -0.000003329 0.000045869 -0.000006232 0.000007411 0.000031006 -0.000029348 -0.000018936 -0.000005094 0.007936061 0.001839734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.62134490802 -1182.62139925428 -0.000054346262 -1182.62139952804 -0.000000273755 -1182.62139725030 0.000002277741 -1182.62139982931 -0.000002579015 -1182.62139998232 -0.000000153007 -1182.62139998422 -0.000000001899 -1182.62139998427 -0.000000000053 -1182.62139998428 -0.000000000015 -1182.62139998433 -0.000000000048 -1182.62139998429 0.000000000044 -1182.62139998 11 1.178304202327e+03 -4.791027774160e+03 1.429274708641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.369255 -24.342468 -24.284560 -18.839354 -18.838523 -18.837982 -18.837965 -14.253826 -10.079009 -10.039161 -10.027616 -10.005842 -10.005155 -9.995158 -7.959883 -5.979732 -5.978273 -5.977048 -1.179279 -1.150770 -1.088096 -1.024229 -0.996064 -0.957764 -0.885849 -0.806390 -0.782261 -0.707003 -0.693946 -0.637249 -0.596500 -0.555478 -0.530152 -0.526565 -0.511700 -0.509951 -0.496218 -0.475293 -0.471901 -0.460567 -0.460153 -0.445473 -0.422660 -0.402427 -0.381577 -0.353618 -0.348165 -0.336613 -0.321225 -0.316567 -0.308293 -0.305279 -0.303009 -0.301675 -0.292232 -0.273664 -0.180777 -0.178470 -0.137411 -0.110285 -0.089662 -0.048601 -0.029073 -0.022754 0.023890 0.048169 0.071837 0.090249 0.114497 0.118667 0.141759 0.151431 0.179076 0.190986 0.201400 0.233846 0.263667 0.264826 0.267493 0.288698 0.299555 0.309478 0.318080 0.323573 0.327197 0.330707 0.343854 0.350702 0.381191 0.405052 0.427341 0.446665 0.456479 0.463305 0.477001 0.499992 0.507987 0.535426 0.537076 0.571741 0.578591 0.589236 0.614579 0.628141 0.641736 0.660239 0.678044 0.698687 0.714434 0.730677 0.751169 0.776531 0.785888 0.801319 0.848671 0.864464 0.876131 0.890144 0.895118 0.911848 0.926282 0.940150 0.978248 1.013427 1.042381 1.097726 1.129004 1.242706 1.317410 1.330137 1.354555 1.393032 1.516112 1.693908 1.706883 1.898738 4.946260 4.997063 5.036736 7.219072 22.161330 22.439613 22.491885 22.542929 22.601307 22.684452 31.297157 41.370183 41.372747 41.411571 41.517079 52.825099 52.931343 191.445158 121.098361 37.166930 37.171735 29.116388 29.117579 29.116541 29.117664 22.046916 15.957113 15.954209 15.952607 15.953148 15.954699 15.954133 18.407703 17.469247 17.476798 17.477639 3.620068 2.534095 3.333297 3.193827 2.819362 2.882669 1.632148 1.894756 1.880672 2.118912 2.575234 1.705833 2.474788 2.060060 1.898541 2.275627 1.834663 1.963438 2.512039 2.145494 1.736867 2.569695 2.186177 1.982829 1.801893 1.677420 2.790404 2.970341 3.016756 2.634027 1.381672 2.174624 2.351732 2.162166 2.259675 2.521195 2.438662 2.631032 3.449624 2.528222 2.435317 1.954633 2.653676 3.004599 2.895048 2.981729 2.067661 3.570439 1.539133 1.633562 2.226703 1.883503 2.163046 2.017835 1.887911 1.878644 1.280765 1.513981 1.417358 1.731373 1.704103 1.871376 2.391872 2.348995 2.302341 1.568473 2.007214 1.897409 1.746695 2.020463 2.532769 2.023677 1.575464 2.415052 2.148514 2.531284 2.809347 2.476234 2.665991 3.071039 2.571763 2.282972 2.342681 2.327655 2.583500 2.600731 2.611158 2.554318 2.565551 2.523212 2.521595 2.724328 2.577459 2.497928 2.554099 2.701737 2.887792 3.263984 3.245137 3.366939 3.059845 2.986431 2.872383 3.140110 3.089424 3.051206 3.090241 3.309904 2.703079 2.707866 4.014496 4.722203 3.335017 4.797928 4.898548 5.686938 5.408021 6.396633 13.792150 13.867388 13.883878 29.690376 57.407932 57.407716 57.406635 57.396136 57.397401 57.385492 80.066705 105.854109 105.854452 105.851576 105.838542 135.458281 135.434359 495.272317 1.178304202327D+03 PT1280S 2018-04-27T16:47:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F F O O O O N C C C C C C H H H 1.101071 -0.329455 -0.132974 -0.466926 -0.452621 -0.175839 -0.154522 0.022702 -0.104817 -0.273514 0.278594 -0.195940 0.251242 -0.297494 0.335655 0.304295 0.290543 0.00000 -18.83798 -18.83797 -14.25383 -10.07901 -10.03916 -10.02762 -10.00584 -10.00516 -9.99516 -7.95988 -5.97973 -5.97827 -5.97705 -1.17928 -1.15077 -1.08810 -1.02423 -0.99606 -0.95776 -0.88585 -0.80639 -0.78226 -0.70700 -0.69395 -0.63725 -0.59650 -0.55548 -0.53015 -0.52656 -0.51170 -0.50995 -0.49622 -0.47529 -0.47190 -0.46057 -0.46015 -0.44547 -0.42266 -0.40243 -0.38158 -0.35362 -0.34817 -0.33661 -0.32122 -0.31657 -0.30829 -0.30528 -0.30301 -0.30167 -0.29223 -0.27366 -0.18078 -0.17847 -0.13741 -0.11029 -0.08966 -0.04860 -0.02907 -0.02275 0.02389 0.04817 0.07184 0.09025 0.11450 0.11867 0.14176 0.15143 0.17908 0.19099 0.20140 0.23385 0.26367 0.26483 0.26749 0.28870 0.29956 0.30948 0.31808 0.32357 0.32720 0.33071 0.34385 0.35070 0.38119 0.40505 0.42734 0.44666 0.45648 0.46330 0.47700 0.49999 0.50799 0.53543 0.53708 0.57174 0.57859 0.58924 0.61458 0.62814 0.64174 0.66024 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11.2648 8.2411 -0.9069 0.9402 -0.4793 -84.4093 56.6310 -1.1181 -20.2858 15.3123 -5.1594 -40.5560 1.1587 -5.8675 -0.8249 -3420.4110 -904.9108 -208.8836 -33.7838 -33.6503 -0.8200 10.2593 -8.1941 6.8065 -727.6936 -557.2722 -196.3688 -1.4662 -22.2181 10.0105 0 -1182.6214 2.892E-9 8.858E-6 -14.5021905,8.3751359,6.1270546,-0.6742577,0.6990454,-0.3563403 C01 [X(C6H3F2N1O4S1)] -0.3685934 1.7696861 0.1824849 @ -0.000001874 0.000006776 -0.000002846 0.000003209 0.000000431 0.000002118 -0.000011140 -0.000011239 0.000001779 0.000000297 0.000004364 -0.000004266 -0.000000557 0.000001756 0.000003089 0.000010127 -0.000001964 0.000005323 -0.000000575 0.000006469 0.000003166 -0.000012074 -0.000011388 0.000000001 0.000011553 0.000011405 -0.000003144 -0.000027260 -0.000016273 -0.000002396 0.000024378 0.000014646 0.000010457 0.000003022 -0.000011258 0.000015226 0.000009087 0.000000912 -0.000007498 -0.000012392 0.000000930 -0.000009781 0.000007841 0.000002332 0.000002973 -0.000003009 0.000003135 -0.000008439 -0.000000636 -0.000001034 -0.000005761 220.13030639999988 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000284279 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H3F2NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13030639999988 0 1 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28086.inp" -scrdir="/scratch/" chk=000284279-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000017 0.022716 0.006355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.728527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.8274551693 154 360 154 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13030639999988 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.851997 0.000000 6.015928 6.498079 0.000000 1.605225 2.767754 6.713537 0.000000 1.603643 2.776323 6.764141 2.825992 0.000000 5.296312 5.759108 4.245135 6.712945 4.989461 0.000000 6.440610 6.974241 2.663538 7.577313 6.568990 2.282881 0.000000 5.286464 5.818433 2.972197 6.531117 5.332263 1.289697 1.284125 0.000000 1.872965 2.780775 4.143234 2.850615 2.861375 4.120655 4.783628 3.755435 0.000000 2.814372 3.549804 3.725529 4.087145 3.134638 2.725321 3.634070 2.479592 1.396937 0.000000 4.127776 4.732540 2.451816 5.226365 4.531437 2.370119 2.385671 1.491772 2.404383 1.411914 0.000000 2.819008 3.507339 3.674542 3.128415 4.111595 5.024915 5.095936 4.336341 1.407283 2.477645 2.845314 0.000000 4.633307 5.190892 1.383809 5.387645 5.410521 3.683099 2.885948 2.562149 2.760396 2.445461 1.419584 2.437252 0.000000 4.126313 4.692572 2.379907 4.516608 5.248154 4.832365 4.291900 3.851027 2.406721 2.844441 2.465153 1.406324 1.410081 0.000000 2.966191 3.655127 4.615002 4.437920 2.717336 2.356475 3.927545 2.656944 2.194527 1.095145 2.169243 3.476341 3.435346 3.939536 0.000000 2.934564 3.551833 4.563033 2.684642 4.426682 6.086438 6.174350 5.429781 2.183066 3.460693 3.939166 1.094131 3.438411 2.185352 4.372220 0.000000 5.003766 5.490315 2.575383 5.140781 6.233170 5.795984 4.945667 4.720467 3.414526 3.937190 3.443367 2.184994 2.160337 1.093229 5.032149 2.544866 0.000000 C6H3F2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13030639999988 AuxInfo=1/0/N:12,14,10,9,13,11,3,2,8,6,7,4,5,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17SFFO1O1O1O1NC3C3C3C3C3C3HHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;; 1.1087248 0.3525792 0.2890497 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= 4465 NPrTT= 23307 LenC2= 3962 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1181.91368888556 -1181.35088063971 0.562808245852 -1181.78519168081 -0.434311041102 -1181.16213289392 0.623058786891 -1182.55341731868 -1.391284424762 -1182.33906911602 0.214348202660 -1182.54970093012 -0.210631814100 -1182.56645211539 -0.016751185266 -1182.61913731893 -0.052685203543 -1182.62077451921 -0.001637200275 -1182.62133171020 -0.000557190993 -1182.62135497130 -0.000023261100 -1182.62135748189 -0.000002510590 -1182.62140682791 -0.000049346017 -1182.62140638220 0.000000445707 -1182.62140684432 -0.000000462120 -1182.62140691303 -0.000000068713 -1182.62140696228 -0.000000049248 -1182.62140698533 -0.000000023052 -1182.62140698549 -0.000000000155 -1182.62140698560 -0.000000000109 -1182.62140698561 -0.000000000015 -1182.62140698564 -0.000000000032 -1182.62140699 23 1.178304087989e+03 -4.791027539892e+03 1.429274589748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095323. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.02D-14 1.85D-09 XBig12= 4.55D+02 1.09D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.02D-14 1.85D-09 XBig12= 6.09D+02 6.61D+00. 51 vectors produced by pass 2 Test12= 1.02D-14 1.85D-09 XBig12= 1.53D+00 2.81D-01. 51 vectors produced by pass 3 Test12= 1.02D-14 1.85D-09 XBig12= 4.77D-03 1.18D-02. 51 vectors produced by pass 4 Test12= 1.02D-14 1.85D-09 XBig12= 2.81D-06 2.19D-04. 17 vectors produced by pass 5 Test12= 1.02D-14 1.85D-09 XBig12= 8.38D-10 3.19D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.85D-09 XBig12= 1.32D-13 6.96D-08. 2 vectors produced by pass 7 Test12= 1.02D-14 1.85D-09 XBig12= 3.02D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 277 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.956 -1.243 125.498 2.971 -0.115 56.514 344.744 11.966 362.906 7.840 -3.874 132.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.500S 2018-04-27T16:49:53.000+02:00 -88.36926 -24.34247 -24.28456 -18.83936 -18.83853 -18.83798 -18.83797 -14.25383 -10.07901 -10.03916 -10.02762 -10.00584 -10.00516 -9.99516 -7.95988 -5.97973 -5.97827 -5.97705 -1.17928 -1.15077 -1.08810 -1.02423 -0.99607 -0.95776 -0.88585 -0.80639 -0.78226 -0.70700 -0.69395 -0.63725 -0.59650 -0.55548 -0.53015 -0.52657 -0.51170 -0.50995 -0.49622 -0.47529 -0.47190 -0.46057 -0.46015 -0.44547 -0.42266 -0.40243 -0.38158 -0.35362 -0.34817 -0.33661 -0.32122 -0.31657 -0.30829 -0.30528 -0.30301 -0.30167 -0.29223 -0.27366 -0.18078 -0.17847 -0.13741 -0.11029 -0.08966 -0.04860 -0.02907 -0.02275 0.02389 0.04817 0.07183 0.09025 0.11450 0.11866 0.14176 0.15142 0.17907 0.19098 0.20136 0.23384 0.26367 0.26483 0.26749 0.28867 0.29955 0.30949 0.31808 0.32357 0.32720 0.33066 0.34384 0.35070 0.38119 0.40506 0.42735 0.44667 0.45647 0.46330 0.47701 0.49999 0.50798 0.53543 0.53708 0.57174 0.57860 0.58924 0.61458 0.62814 0.64174 0.66024 0.67804 0.69869 0.71444 0.73068 0.75117 0.77654 0.78589 0.80132 0.84867 0.86446 0.87613 0.89014 0.89512 0.91184 0.92629 0.94015 0.97825 1.01344 1.04238 1.09773 1.12900 1.24270 1.31740 1.33014 1.35456 1.39303 1.51611 1.69391 1.70688 1.89874 4.94625 4.99706 5.03673 7.21907 22.16133 22.43961 22.49188 22.54293 22.60130 22.68445 31.29715 41.37018 41.37275 41.41157 41.51708 52.82510 52.93134 191.44516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F F O O O O N C C C C C C H H H 1.104834 -0.331936 -0.130242 -0.462835 -0.456144 -0.179357 -0.154344 0.030513 -0.105394 -0.298290 0.270982 -0.177602 0.252257 -0.296902 0.342790 0.301196 0.290476 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 S F F O O O O N C C C C C C 1.104834 -0.331936 -0.130242 -0.462835 -0.456144 -0.179357 -0.154344 0.030513 -0.105394 0.044499 0.270982 0.123594 0.252257 -0.006426 0.00000 4.05126453e-01 1.75762543e+00 -2.17972817e-01 1.57955673e+02 -1.24287744e+00 1.25498005e+02 2.97085256e+00 -1.14540878e-01 5.65139740e+01 -7.3528 -2.7920 -0.0006 0.0004 0.0016 2.3678 10.1853 22.2547 76.0296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0336 22.1268 76.0276 104.9143 129.6951 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