Gaussian 09 GINC-KIMIK2111 CBGUSER 000151218 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.01356099999998 0 1 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21134.inp" -scrdir="/scratch/" chk=000151218.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 5 6 7 7 7 8 8 10 10 2 3 4 7 15 16 9 17 9 8 11 12 9 10 13 14 1.611 1.6112 1.4907 1.8009 0.9808 0.9808 1.3525 0.981 1.2228 1.4995 1.0949 1.0962 1.4874 1.3413 1.0859 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 1 1 1 8 8 11 7 7 9 5 5 6 8 8 13 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 3 4 7 4 7 7 15 16 17 8 11 12 11 12 12 9 10 10 6 8 8 13 14 14 103.8823 116.0034 102.6581 115.9863 102.6574 113.8651 119.1353 119.124 112.0133 108.0653 110.3355 109.2434 111.6328 110.9395 106.6149 116.8397 121.6872 121.4535 123.4943 112.7724 123.7317 120.5881 123.243 116.1688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 17 17 1 1 11 11 12 12 7 7 10 10 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 16 16 16 8 11 12 8 11 12 8 11 12 6 8 9 10 9 10 9 10 5 6 5 6 13 14 13 14 -75.2008 53.3154 178.1302 75.1671 -53.3596 -178.1633 -66.2062 171.4882 54.5925 -173.8121 63.8823 -53.0134 60.0018 -62.3038 -179.1995 0.2167 179.762 -87.8652 90.5469 33.6411 -147.9467 152.3992 -29.1886 178.872 -1.584 0.4558 179.9999 0.9206 -179.1884 179.2597 -0.8493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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= 3081 NPrTT= 15455 LenC2= 2907 LenP2D= 10032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.95D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00423 0.00883 0.00949 0.01493 0.02331 0.02840 0.03250 0.03529 0.04549 0.05934 0.06107 0.07203 0.08507 0.09592 0.10481 0.13157 0.14747 0.15728 0.16020 0.16028 0.16226 0.17902 0.21613 0.22381 0.24760 0.24996 0.25365 0.25822 0.27485 0.32914 0.34256 0.34279 0.34355 0.35470 0.35572 0.36551 0.48192 0.51110 0.51197 0.51372 0.53395 0.57492 0.66813 0.94214 RFO step: Lambda=-1.73317871D-07. 1 2 0.00135835 0.00000085 0.00000071 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.29250 3.27843 3.01172 3.52513 1.87300 1.87257 2.64401 1.87893 2.37271 2.86274 2.08241 2.08196 2.82283 2.57344 2.06965 2.06662 1.83513 1.97716 1.73701 2.00102 1.72495 2.14406 1.98601 1.99715 1.89981 1.97434 1.85544 1.83041 1.93456 1.95697 1.90632 2.00330 2.15763 2.12219 2.12833 1.97825 2.17658 2.10711 2.10554 2.07038 -1.77545 0.42252 2.72874 1.75254 -0.43056 -2.74263 -1.25448 2.90164 0.88338 -3.12385 1.03227 -0.98600 0.94164 -1.18542 3.07950 0.00660 3.14089 -1.83333 1.31961 0.24873 -2.88152 2.38418 -0.74607 3.07381 -0.07532 -0.07887 3.05518 -0.02564 3.13575 3.12804 0.00625 0.00000 0.00006 -0.00028 -0.00004 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00003 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00003 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00021 0.00038 -0.00051 -0.00010 -0.00001 0.00004 -0.00016 -0.00003 -0.00008 0.00002 0.00001 0.00004 0.00008 -0.00006 0.00001 0.00003 0.00025 -0.00017 -0.00017 -0.00029 0.00004 0.00038 -0.00014 -0.00052 0.00013 0.00011 0.00000 0.00001 0.00005 -0.00005 -0.00012 -0.00005 -0.00006 0.00011 0.00024 -0.00016 -0.00008 0.00005 0.00007 -0.00012 0.00077 0.00048 0.00072 -0.00075 -0.00054 -0.00087 0.00092 0.00079 0.00093 0.00068 0.00056 0.00069 0.00079 0.00066 0.00080 0.00033 0.00034 0.00058 0.00038 0.00068 0.00048 0.00052 0.00032 0.00041 0.00042 0.00061 0.00062 -0.00041 0.00019 -0.00063 -0.00003 -0.00011 0.00001 -0.00012 -0.00008 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00006 0.00001 -0.00002 0.00013 0.00001 0.00000 -0.00002 -0.00005 0.00005 0.00008 -0.00009 -0.00015 0.00013 0.00025 0.00017 0.00023 0.00018 -0.00005 -0.00006 -0.00009 -0.00001 0.00003 -0.00001 -0.00005 0.00006 -0.00022 0.00023 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00014 0.00012 0.00006 0.00009 0.00009 0.00084 0.00087 0.00089 0.00091 0.00094 0.00096 0.00108 0.00112 0.00113 0.00017 0.00004 -0.00026 -0.00029 -0.00027 -0.00030 -0.00030 -0.00032 0.00031 0.00017 0.00033 0.00019 0.00019 -0.00042 0.00017 -0.00045 0.00011 0.00039 -0.00063 -0.00019 -0.00001 0.00005 -0.00020 -0.00001 -0.00006 0.00008 0.00002 0.00002 0.00021 -0.00005 0.00000 0.00001 0.00020 -0.00011 -0.00009 -0.00038 -0.00010 0.00051 0.00011 -0.00035 0.00036 0.00029 -0.00006 -0.00005 -0.00004 -0.00006 -0.00009 -0.00006 -0.00011 0.00017 0.00002 0.00007 -0.00009 0.00005 0.00005 -0.00010 0.00075 0.00034 0.00084 -0.00070 -0.00045 -0.00078 0.00176 0.00167 0.00182 0.00159 0.00150 0.00165 0.00187 0.00178 0.00193 0.00050 0.00038 0.00032 0.00009 0.00041 0.00018 0.00022 -0.00001 0.00072 0.00059 0.00094 0.00081 -0.00022 -0.00023 -0.00046 -0.00047 3.29260 3.27882 3.01109 3.52494 1.87299 1.87262 2.64381 1.87892 2.37266 2.86282 2.08243 2.08199 2.82305 2.57339 2.06966 2.06663 1.83533 1.97704 1.73692 2.00063 1.72485 2.14457 1.98611 1.99680 1.90016 1.97462 1.85539 1.83037 1.93453 1.95691 1.90623 2.00325 2.15752 2.12236 2.12835 1.97832 2.17649 2.10716 2.10559 2.07028 -1.77469 0.42286 2.72958 1.75184 -0.43101 -2.74341 -1.25272 2.90331 0.88520 -3.12226 1.03377 -0.98434 0.94351 -1.18364 3.08143 0.00710 3.14127 -1.83301 1.31970 0.24914 -2.88134 2.38440 -0.74608 3.07453 -0.07473 -0.07793 3.05600 -0.02586 3.13552 3.12758 0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000038 0.004021 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.349701e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 3 5 5 6 7 7 7 8 8 10 10 2 3 4 7 15 16 9 17 9 8 11 12 9 10 13 14 1.7423 1.7349 1.5937 1.8654 0.9911 0.9909 1.3991 0.9943 1.2556 1.5149 1.102 1.1017 1.4938 1.3618 1.0952 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 9 1 1 1 8 8 11 7 7 9 5 5 6 8 8 13 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 3 4 7 4 7 7 15 16 17 8 11 12 11 12 12 9 10 10 6 8 8 13 14 14 105.1449 113.2827 99.5232 114.6499 98.8325 122.8457 113.7898 114.4284 108.8509 113.1211 106.3092 104.875 110.8422 112.1262 109.2244 114.7808 123.6233 121.5926 121.9443 113.3454 124.7089 120.7283 120.6385 118.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 17 17 1 1 11 11 12 12 7 7 10 10 7 7 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 15 15 15 16 16 16 8 11 12 8 11 12 8 11 12 6 8 9 10 9 10 9 10 5 6 5 6 13 14 13 -101.7255 24.2086 156.3454 100.413 -24.6693 -157.1412 -71.8763 166.2519 50.6138 -178.9835 59.1447 -56.4934 53.9521 -67.9197 176.4422 0.3783 179.9597 -105.042 75.6078 14.2511 -165.099 136.6035 -42.7467 176.1164 -4.3157 -4.5189 175.049 -1.4692 179.6653 179.2235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.01356099999998 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.610991 0.000000 1.611183 2.537069 0.000000 1.490745 2.631242 2.631162 0.000000 4.565071 4.969407 6.031215 4.356098 0.000000 3.602448 4.701946 4.762857 3.190900 2.269279 0.000000 1.800933 2.666493 2.666625 2.763708 3.729092 2.861638 0.000000 2.677048 3.090903 3.977228 3.190434 2.366158 2.393193 1.499470 0.000000 3.460284 4.178536 4.819972 3.340282 1.352462 1.222783 2.544524 1.487372 0.000000 3.450087 3.213013 4.734223 4.120433 2.712761 3.589770 2.482063 1.341349 2.468520 0.000000 2.410933 3.624906 2.920248 3.060272 3.985903 2.563282 1.094882 2.158161 2.678984 3.332842 0.000000 2.397137 2.825444 2.812695 3.660375 4.485888 3.864564 1.096184 2.150555 3.432989 2.654965 1.756914 0.000000 3.545234 2.957862 4.597174 4.518455 3.798459 4.496560 2.703246 2.112076 3.461937 1.085922 3.672740 2.463086 0.000000 4.369172 4.042541 5.748959 4.818266 2.412679 3.954995 3.489969 2.137468 2.735879 1.084091 4.250480 3.725215 1.841968 0.000000 2.257381 0.980779 2.936297 2.945620 5.672530 5.435841 3.605082 3.990152 4.959455 4.047482 4.507254 3.776538 3.771353 4.765566 0.000000 2.257468 2.935968 0.980818 2.945583 6.788059 5.498727 3.605201 4.834873 5.609410 5.546822 3.850696 3.765134 5.381392 6.526261 3.018802 0.000000 5.233671 5.772616 6.679088 4.796337 0.980965 2.397487 4.480443 3.236264 1.945768 3.692783 4.572341 5.312651 4.778646 3.348911 6.427967 7.399416 0.000000 2.1218634 0.7780931 0.6799602 -18.72109 -10.03582 -9.94101 -9.92318 -9.91637 -6.47567 -4.69235 -4.69183 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-4.2044 -13.6804 -31.9520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.01356099999998 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.742314 0.000000 1.734870 2.761315 0.000000 1.593735 2.787616 2.802877 0.000000 4.880359 5.453753 6.290460 4.961488 0.000000 4.040551 5.252566 4.992964 4.176316 2.322303 0.000000 1.865416 2.755157 2.735578 3.040514 3.777174 2.865731 0.000000 2.827372 3.310396 4.134077 3.548508 2.417733 2.437990 1.514898 0.000000 3.774569 4.620652 5.022667 4.037882 1.399150 1.255586 2.534422 1.493779 0.000000 3.502978 3.287810 4.906836 4.247753 2.766126 3.651768 2.536555 1.361804 2.493443 0.000000 2.418391 3.697110 2.856106 3.329251 3.957155 2.388291 1.101962 2.167288 2.570800 3.418294 0.000000 2.397656 2.775053 2.808503 3.853390 4.527660 3.765822 1.101728 2.183112 3.380161 2.798430 1.796561 0.000000 3.455835 2.735253 4.725291 4.420861 3.860106 4.567782 2.778895 2.139669 3.494618 1.095214 3.818240 2.698130 0.000000 4.467708 4.226932 5.951871 4.981784 2.408037 3.973632 3.529432 2.137386 2.721947 1.093608 4.295073 3.852025 1.882296 0.000000 2.326205 0.991149 3.313633 2.868486 5.996774 5.927552 3.642782 4.062616 5.279728 3.930498 4.539413 3.759330 3.374308 4.739475 0.000000 2.326715 3.309118 0.990922 2.903373 7.002867 5.643210 3.631370 4.963479 5.755280 5.736089 3.670280 3.793124 5.554920 6.750452 3.615411 0.000000 5.573806 6.316919 6.915310 5.495518 0.994285 2.387990 4.490107 3.270225 1.960920 3.754302 4.467545 5.296673 4.848936 3.373751 6.841990 7.578776 0.000000 1.9588566 0.6684584 0.5986151 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= 120 120 120 120 120 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= 3081 NPrTT= 15455 LenC2= 2868 LenP2D= 9814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.13D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -872.760128540783 -872.573052668885 0.187075871898 -872.980721173360 -0.407668504475 -873.179723222592 -0.199002049232 -873.237535966588 -0.057812743996 -873.246881429241 -0.009345462653 -873.249326690286 -0.002445261045 -873.249632431184 -0.000305740898 -873.249669543622 -0.000037112438 -873.249672293699 -0.000002750077 -873.249581383085 0.000090910615 -873.249581236978 0.000000146107 -873.249581532390 -0.000000295412 -873.249581576902 -0.000000044513 -873.249581598880 -0.000000021977 -873.249581600077 -0.000000001197 -873.249581600169 -0.000000000092 -873.249581600186 -0.000000000017 -873.249581600170 0.000000000016 -873.249581600 19 8.711307457719e+02 -3.415160943551e+03 9.944915772731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29182870. IVT= 64944 IEndB= 64944 NGot= 2818572288 MDV= 2790356089 LenX= 2790356089 LenY= 2790340764 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99509380e-01 1.36348156e+00 -1.56649827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 0.030417260 0.013007288 0.050024600 -0.011775910 0.062563847 -0.030182969 -0.057464980 -0.009156264 0.039147156 0.022990883 -0.080021163 -0.070877940 0.023875159 0.020298953 -0.016175662 -0.004134806 -0.046645272 0.013748374 0.007065103 0.011387040 0.017496910 0.005773165 -0.004949739 0.002587140 -0.018998213 0.025963909 0.005415828 0.002898439 0.018598096 -0.001710874 -0.001331575 -0.007686038 -0.002675612 -0.001812093 0.003678296 0.000102723 -0.005248205 0.004674986 0.001183413 0.006027193 -0.001766825 -0.003493730 0.001297146 0.003336072 -0.005207181 -0.004484033 -0.004524612 0.002308824 0.004905467 -0.008758573 -0.001691000 0.080021163 0.024816667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.288175737607 -873.288253745133 -0.000078007526 -873.288239549138 0.000014195995 -873.288255353531 -0.000015804393 -873.288336900545 -0.000081547014 -873.288336453725 0.000000446820 -873.288337054476 -0.000000600751 -873.288337042258 0.000000012218 -873.288337081113 -0.000000038855 -873.288337081764 -0.000000000651 -873.288337081777 -0.000000000014 -873.288337081779 -0.000000000001 -873.288337081780 -0.000000000002 -873.288337082 13 8.699306648738e+02 -3.349052356839e+03 9.620864229812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29179938. IVT= 64944 IEndB= 64944 NGot= 2818572288 MDV= 2790356089 LenX= 2790356089 LenY= 2790340764 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O 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 -76.504923 -18.821372 -18.800463 -18.799877 -18.778475 -18.751383 -10.051132 -9.958103 -9.942418 -9.932149 -6.475727 -4.692874 -4.692439 -4.689849 -1.028227 -0.976080 -0.947554 -0.940595 -0.882521 -0.772179 -0.684447 -0.616170 -0.587173 -0.524125 -0.501795 -0.461880 -0.441940 -0.434159 -0.410345 -0.407859 -0.395716 -0.379287 -0.362429 -0.349781 -0.345236 -0.326320 -0.300364 -0.286849 -0.284913 -0.268118 -0.246703 -0.244605 -0.242504 -0.109583 -0.047518 -0.003121 0.006608 0.018834 0.029849 0.058011 0.067014 0.091301 0.106048 0.114340 0.135420 0.139237 0.180222 0.189210 0.205792 0.214539 0.241720 0.275737 0.292078 0.315275 0.322474 0.332852 0.374753 0.386910 0.406164 0.416322 0.429505 0.434856 0.457433 0.474543 0.498885 0.529962 0.580466 0.596417 0.605776 0.616086 0.634778 0.647342 0.686245 0.701444 0.739739 0.759429 0.764477 0.777989 0.796067 0.820174 0.833963 0.840341 0.857825 0.887701 0.895947 0.928202 0.986768 1.007528 1.039315 1.116665 1.182525 1.219843 1.248268 1.378832 1.449932 1.565033 1.650206 1.701520 4.613151 4.636535 4.690269 6.155588 22.312006 22.515166 22.601156 22.655128 41.380385 41.432832 41.454204 41.502648 41.529255 166.505665 106.133094 29.116231 29.118276 29.118080 29.117066 29.119170 15.957216 15.956115 15.953546 15.955104 15.606884 14.674068 14.671768 14.674920 2.507414 2.547129 2.845813 2.745224 2.859510 1.584806 1.672301 1.739856 2.046966 1.780492 1.897123 1.375321 1.593659 2.030422 1.950330 1.791926 1.830245 1.562146 1.509783 2.037692 2.194367 2.265946 2.251172 2.398477 2.261717 1.627128 2.433568 2.306394 2.146865 1.798813 2.987473 2.258366 2.218526 2.092070 1.615122 1.914987 1.749816 2.091072 1.440986 1.602798 1.991518 1.462838 1.885636 1.225453 1.454361 1.467959 1.409534 1.544466 1.867041 2.247611 1.570459 1.453761 2.081408 2.173305 2.113059 1.863570 1.899721 2.526945 2.528910 2.563639 2.321134 2.988627 2.503880 2.634123 2.436802 2.531132 2.519631 2.591606 2.528297 2.677455 2.582871 2.714330 2.761718 2.761426 2.826552 3.064747 3.093175 2.788098 3.051443 2.710700 2.663766 2.906556 2.926617 2.632643 2.835487 2.722928 2.796490 2.723990 2.910817 4.531219 4.946072 4.866267 4.997926 5.193540 11.476054 11.484110 11.512560 25.410084 57.407490 57.391840 57.399370 57.393100 105.857941 105.854457 105.852242 105.847780 105.841564 431.338031 8.699306648738D+02 PT749.500S 2017-08-30T14:16:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O C C C C H H H H H H H 1.303236 -0.692480 -0.687423 -0.599861 -0.414798 -0.209168 -0.916926 0.353504 0.133126 -0.580366 0.329307 0.291331 0.232291 0.268303 0.403164 0.399366 0.387395 0.00000 -18.75138 -10.05113 -9.95810 -9.94242 -9.93215 -6.47573 -4.69287 -4.69244 -4.68985 -1.02823 -0.97608 -0.94755 -0.94060 -0.88252 -0.77218 -0.68445 -0.61617 -0.58717 -0.52412 -0.50180 -0.46188 -0.44194 -0.43416 -0.41034 -0.40786 -0.39572 -0.37929 -0.36243 -0.34978 -0.34524 -0.32632 -0.30036 -0.28685 -0.28491 -0.26812 -0.24670 -0.24460 -0.24250 -0.10958 -0.04752 -0.00312 0.00661 0.01883 0.02985 0.05801 0.06701 0.09130 0.10605 0.11434 0.13542 0.13924 0.18022 0.18921 0.20579 0.21454 0.24172 0.27574 0.29208 0.31527 0.32247 0.33285 0.37475 0.38691 0.40616 0.41632 0.42951 0.43486 0.45743 0.47454 0.49888 0.52996 0.58047 0.59642 0.60578 0.61609 0.63478 0.64734 0.68625 0.70144 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74229 1.22726 0.95437 1.02729 1.05475 0.26207 1.82986 1.82782 1.83125 0.16586 0.16629 0.16468 0.55480 0.52853 0.58049 0.36736 0.24055 0.22750 1.13238 0.85951 0.93700 0.95606 1.25166 1.07258 1.10690 0.53102 0.45066 0.38037 1.13238 0.85950 0.93779 0.95627 1.07041 1.22387 1.13810 0.36755 0.49011 0.49575 1.13274 0.85902 0.96840 0.99929 1.18317 1.09283 1.03023 0.50804 0.43908 0.40092 1.13235 0.85940 0.95338 0.88660 1.03310 1.18733 1.22802 0.26301 0.41508 0.46870 1.13255 0.85914 0.97754 0.85838 1.26136 1.05865 1.05017 0.44639 0.23272 0.36350 1.17416 0.81420 0.70512 0.86772 0.86024 0.97504 0.89254 0.10775 0.31311 0.17645 1.17441 0.81409 0.75698 0.37440 0.85021 0.90661 0.82289 -0.11325 -0.10544 0.13290 1.17465 0.81391 0.80937 0.24246 0.82009 0.87339 0.74329 0.10513 0.14003 0.14967 1.17448 0.81411 0.76119 0.66122 0.94181 0.91807 0.73053 0.23463 0.13633 0.20471 0.49703 0.17297 0.49998 0.19029 0.50826 0.23806 0.50750 0.22666 0.47057 0.13748 0.46958 0.13714 0.47126 0.14004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O C C C C H H H H H H H 1.246975 -0.678148 -0.671749 -0.613722 -0.426978 -0.240392 -0.886318 0.386200 0.128015 -0.577072 0.330002 0.309728 0.253688 0.265842 0.391950 0.393277 0.388700 0.00000 -1.68028956e-02 9.96905852e-01 -3.79307822e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0427 2.5339 -0.0964 2.5361 -50.1028 -68.4444 -69.3320 0.4625 0.8582 -3.7763 12.5236 -5.8180 -6.7056 0.4625 0.8582 -3.7763 40.6542 2.7302 3.0100 12.9440 -27.5966 -25.0683 17.6876 10.9678 -4.1764 18.8616 -1184.4544 -472.5841 -283.8053 4.1295 -4.5852 34.1567 12.1916 -23.4349 5.4186 -322.0868 -322.8452 -123.8686 -14.0028 -25.1018 -30.5424 0 -873.2883371 4.465E-9 6.14E-5 9.3109879,-4.3255219,-4.9854659,0.3438207,0.6380242,-2.8075724 C01 [X(C4H7O5P1)] -0.0168029 0.9969059 -0.0379308 @ 0.000131896 -0.000134346 -0.000203128 0.000010651 -0.000023452 -0.000034510 -0.000033608 -0.000026752 0.000035023 -0.000064463 0.000158372 0.000220616 -0.000046556 -0.000051048 0.000066552 -0.000001083 0.000002915 0.000004360 -0.000073560 0.000008157 -0.000037096 0.000023044 0.000066502 0.000020475 0.000068976 -0.000004209 -0.000061368 -0.000024212 -0.000019639 -0.000006638 0.000006241 -0.000009208 -0.000007264 0.000000933 -0.000003446 0.000018363 -0.000001325 0.000005095 -0.000009875 0.000005705 0.000002750 0.000005376 -0.000002254 0.000017446 0.000008797 -0.000010288 0.000007618 -0.000001775 0.000009904 0.000003245 -0.000017908 159.01356099999998 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000151218 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H7O5P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 159.01356099999998 0 1 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22385.inp" -scrdir="/scratch/" chk=000151218-Freq.chk nprocshared=8 mem=21GB #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 000151218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000287 0.000077 0.065054 0.024240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.764080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.7469253334 122 280 122 43 43 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 0 159.01356099999998 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.742313 0.000000 1.734871 2.761314 0.000000 1.593735 2.787616 2.802877 0.000000 4.880358 5.453752 6.290460 4.961487 0.000000 4.040551 5.252566 4.992964 4.176316 2.322303 0.000000 1.865415 2.755156 2.735577 3.040514 3.777173 2.865731 0.000000 2.827371 3.310395 4.134076 3.548508 2.417733 2.437991 1.514898 0.000000 3.774569 4.620651 5.022667 4.037882 1.399149 1.255587 2.534422 1.493780 0.000000 3.502977 3.287810 4.906835 4.247753 2.766126 3.651769 2.536555 1.361804 2.493443 0.000000 2.418391 3.697110 2.856106 3.329251 3.957155 2.388292 1.101962 2.167289 2.570801 3.418295 0.000000 2.397657 2.775053 2.808503 3.853391 4.527660 3.765823 1.101729 2.183112 3.380162 2.798431 1.796561 0.000000 3.455834 2.735252 4.725291 4.420860 3.860105 4.567782 2.778895 2.139668 3.494617 1.095213 3.818240 2.698130 0.000000 4.467707 4.226931 5.951870 4.981784 2.408036 3.973632 3.529432 2.137385 2.721945 1.093607 4.295073 3.852025 1.882295 0.000000 2.326205 0.991149 3.313632 2.868486 5.996774 5.927553 3.642782 4.062616 5.279728 3.930498 4.539413 3.759330 3.374308 4.739475 0.000000 2.326716 3.309119 0.990923 2.903373 7.002867 5.643210 3.631370 4.963479 5.755281 5.736089 3.670280 3.793125 5.554920 6.750452 3.615411 0.000000 5.573805 6.316918 6.915310 5.495517 0.994286 2.387990 4.490106 3.270225 1.960919 3.754302 4.467545 5.296673 4.848935 3.373751 6.841989 7.578776 0.000000 C4H7O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.01356099999998 AuxInfo=1/0/N:10,7,8,9,5,6,2,3,4,1/E:(7,8)/CRV:1.3,3.3,4.3,6.1,9.1,10.4/rA:17P4OOO1OO1CC3C3C3HHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s6s8;s8;s7;s7;s10;s10;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;; 1.9588563 0.6684585 0.5986152 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= 3081 NPrTT= 15455 LenC2= 2868 LenP2D= 9814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.13D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -872.795497666910 -872.484209966410 0.311287700500 -872.892785662642 -0.408575696231 -871.917713921300 0.975071741342 -873.244879476612 -1.327165555312 -873.256469893477 -0.011590416865 -873.283853025047 -0.027383131570 -873.287942195932 -0.004089170885 -873.288260505931 -0.000318309999 -873.288285242684 -0.000024736753 -873.288287617788 -0.000002375104 -873.288376584177 -0.000088966389 -873.288376370928 0.000000213249 -873.288376700886 -0.000000329958 -873.288376745146 -0.000000044260 -873.288376758385 -0.000000013239 -873.288376759307 -0.000000000923 -873.288376759317 -0.000000000009 -873.288376759328 -0.000000000011 -873.288376759337 -0.000000000009 -873.288376759 20 8.699304610148e+02 -3.349051887021e+03 9.620861239137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29180138. IVT= 65144 IEndB= 65144 NGot= 2818572288 MDV= 2790355889 LenX= 2790355889 LenY= 2790340564 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= 7503 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29167993. 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= 7503 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= 6.29D-15 1.85D-09 XBig12= 2.24D+02 9.46D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.29D-15 1.85D-09 XBig12= 9.95D+01 1.66D+00. 51 vectors produced by pass 2 Test12= 6.29D-15 1.85D-09 XBig12= 3.79D-01 1.38D-01. 51 vectors produced by pass 3 Test12= 6.29D-15 1.85D-09 XBig12= 2.84D-04 1.95D-03. 39 vectors produced by pass 4 Test12= 6.29D-15 1.85D-09 XBig12= 3.68D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 6.29D-15 1.85D-09 XBig12= 3.49D-12 2.10D-07. 1 vectors produced by pass 6 Test12= 6.29D-15 1.85D-09 XBig12= 4.75D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.756 -2.790 91.451 -4.631 0.729 62.912 126.028 -7.412 213.493 -16.764 -0.134 127.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT313S 2017-08-30T14:18:13.000+02:00 -76.50492 -18.82138 -18.80048 -18.79988 -18.77848 -18.75139 -10.05114 -9.95812 -9.94242 -9.93216 -6.47573 -4.69287 -4.69244 -4.68985 -1.02823 -0.97608 -0.94756 -0.94060 -0.88252 -0.77218 -0.68445 -0.61617 -0.58718 -0.52413 -0.50180 -0.46188 -0.44194 -0.43416 -0.41035 -0.40786 -0.39572 -0.37929 -0.36243 -0.34978 -0.34524 -0.32632 -0.30037 -0.28685 -0.28492 -0.26813 -0.24671 -0.24460 -0.24251 -0.10959 -0.04752 -0.00312 0.00660 0.01883 0.02985 0.05801 0.06701 0.09130 0.10604 0.11433 0.13542 0.13923 0.18022 0.18921 0.20580 0.21453 0.24170 0.27566 0.29207 0.31525 0.32243 0.33281 0.37473 0.38693 0.40612 0.41633 0.42950 0.43482 0.45742 0.47453 0.49887 0.52996 0.58048 0.59643 0.60577 0.61608 0.63478 0.64736 0.68623 0.70144 0.73974 0.75944 0.76447 0.77798 0.79608 0.82017 0.83396 0.84036 0.85782 0.88769 0.89594 0.92820 0.98676 1.00751 1.03933 1.11666 1.18251 1.21983 1.24827 1.37881 1.44993 1.56504 1.65022 1.70150 4.61316 4.63654 4.69027 6.15559 22.31200 22.51515 22.60116 22.65511 41.38038 41.43283 41.45420 41.50264 41.52925 166.50567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O C C C C H H H H H H H 1.246980 -0.678127 -0.671746 -0.613721 -0.426976 -0.240392 -0.886340 0.386079 0.128003 -0.576956 0.330007 0.309736 0.253718 0.265807 0.391952 0.393279 0.388697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O O O C C C C 1.246980 -0.286175 -0.278466 -0.613721 -0.038279 -0.240392 -0.246597 0.386079 0.128003 -0.057430 0.00000 4.29452676e-02 9.74128755e-01 -2.11418507e-01 8.87555290e+01 -2.79046593e+00 9.14514081e+01 -4.63064988e+00 7.29129630e-01 6.29122353e+01 -0.0024 -0.0017 -0.0007 4.1266 9.7126 12.0305 34.0375 37.4194 67.7333 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 33.7631 37.2789 67.7230 113.1243 131.8907 182.5739 257.6344 262.0159 294.5597 313.7926 338.4988 360.3494 367.3910 414.6985 513.2062 544.2221 587.3361 605.2406 668.3779 716.8774 758.1811 758.8209 789.4267 894.6777 960.0486 985.9402 992.2040 1003.9876 1042.3111 1080.9432 1166.4648 1239.2454 1286.4676 1354.7080 1416.3053 1424.3356 1616.6011 1655.2653 3046.1864 3115.7557 3121.6341 3232.5919 3536.8927 3591.0169 3597.5714 5.8408 6.1754 8.9406 3.9795 2.2045 9.3020 2.3348 3.9041 3.0121 5.5005 4.1194 1.5061 1.9918 4.0759 3.6590 4.1717 1.5683 1.8631 4.3328 7.8574 2.6513 4.3625 2.6885 1.8266 1.9157 1.9708 1.1841 1.3581 2.5813 2.2787 1.2864 1.4352 1.3907 2.7851 1.1743 1.2085 6.8720 6.4369 1.0585 1.0622 1.1047 1.1163 1.0643 1.0660 1.0663 0.0039 0.0051 0.0242 0.0300 0.0226 0.1827 0.0913 0.1579 0.1540 0.3191 0.2781 0.1152 0.1584 0.4130 0.5678 0.7280 0.3188 0.4021 1.1404 2.3791 0.8980 1.4800 0.9871 0.8615 1.0403 1.1288 0.6868 0.8066 1.6523 1.5687 1.0313 1.2986 1.3561 3.0115 1.3878 1.4445 10.5813 10.3911 5.7867 6.0756 6.3427 6.8726 7.8447 8.0991 8.1312 0.4252 0.8475 0.9150 6.6573 10.8291 1.8072 22.5990 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