Gaussian 09 GINC-KIMIK2077 CBGUSER 000269618 EM64L-G09RevD.01 27-Feb-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 204.2034999999999 0 1 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27590.inp" -scrdir="/scratch/" chk=000269618.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 000269618 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 5 15 4 4 6 7 8 9 12 10 16 11 17 9 18 19 13 21 13 22 14 20 23 15 24 25 1.7486 1.734 1.2161 1.4977 1.4015 1.4026 1.4849 1.4433 1.3705 1.3974 1.09 1.3975 1.0924 1.3448 1.0884 1.1033 1.3994 1.0886 1.3986 1.0889 1.4414 1.082 1.0895 1.3631 1.0824 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 2 2 3 1 1 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 13 7 7 13 5 5 14 10 10 11 12 12 15 1 1 14 1 3 3 3 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 15 6 7 7 3 8 8 9 12 12 10 16 16 11 17 17 9 18 18 8 19 19 13 21 21 13 22 22 14 20 20 11 23 23 15 24 24 14 25 25 93.1996 121.3866 118.5882 120.0093 121.2145 122.1844 116.5934 119.3977 109.5761 131.0261 119.8571 120.2696 119.8692 119.9585 119.517 120.5228 120.7763 116.5393 122.6758 124.003 116.5527 119.4443 120.085 119.9338 119.9812 119.9707 119.9254 120.1028 113.417 124.7868 121.7957 120.1109 119.9269 119.9617 113.5364 121.5934 124.8702 110.2709 121.407 128.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 1 1 12 12 1 1 9 9 3 3 16 16 3 3 17 17 4 4 18 18 6 6 21 21 7 7 22 22 5 5 20 20 12 12 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 15 15 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 12 14 25 2 8 2 8 10 16 10 16 11 17 11 17 9 18 9 18 8 19 8 19 14 20 14 20 13 21 13 21 13 22 13 22 5 19 5 19 11 23 11 23 10 23 10 23 15 24 15 24 1 25 1 25 -179.9955 -0.1062 0.1159 -179.9175 -142.215 38.775 36.3354 -142.6746 179.1498 -0.1121 0.6198 -178.6421 -179.6535 -0.1151 -1.0826 178.4557 13.4917 -165.4706 -167.5087 13.529 -174.0595 5.867 6.0787 -173.9947 0.0706 -179.6692 179.9428 0.203 0.1799 -179.7213 179.4447 -0.4564 0.7442 -179.6434 -178.7895 0.8229 -179.5749 0.5006 -0.6777 179.3978 -0.519 179.7255 179.3821 -0.3734 0.0554 179.8107 -179.5563 0.199 0.0162 -179.9551 179.7647 -0.2066 -0.0959 179.9404 179.8744 -0.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 6555 NPrTT= 33240 LenC2= 5705 LenP2D= 18915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00814 0.00946 0.01719 0.01765 0.01926 0.01931 0.02042 0.02077 0.02093 0.02099 0.02106 0.02109 0.02112 0.02119 0.02142 0.02214 0.02265 0.02784 0.03427 0.04534 0.04652 0.14216 0.14549 0.15955 0.16000 0.16000 0.16003 0.16009 0.16025 0.16053 0.16084 0.21570 0.21957 0.22002 0.22132 0.22233 0.22894 0.23484 0.24429 0.24889 0.25261 0.27636 0.29606 0.31222 0.33126 0.33335 0.34568 0.34686 0.34886 0.34913 0.34957 0.35097 0.35467 0.35732 0.36024 0.36469 0.39152 0.41274 0.41610 0.42003 0.45185 0.45739 0.45910 0.47367 0.47993 0.54600 0.56728 0.85169 RFO step: Lambda=-6.21338767D-09. 1 2 3 0.00194964 0.00000221 0.00000000 0.00000112 0.00000005 0.00000005 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 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 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 3.44325 3.37020 2.41574 2.84873 2.68723 2.68776 2.80250 2.72937 2.64880 2.66813 2.06815 2.66052 2.06929 2.59950 2.06734 2.07865 2.67195 2.07039 2.67650 2.07020 2.70731 2.06498 2.07080 2.63018 2.06428 2.05697 1.58122 2.16095 2.05004 2.07218 2.08951 2.10867 2.08500 2.07708 1.91626 2.28984 2.10309 2.11004 2.07005 2.10830 2.05380 2.12108 2.09485 2.08431 2.10400 2.20346 2.06247 2.01726 2.09800 2.09120 2.09398 2.09497 2.09379 2.09443 1.99460 2.13909 2.14949 2.08982 2.09564 2.09772 1.98004 2.15843 2.14472 1.95265 2.08228 2.24825 3.14097 -0.00026 0.00030 3.14138 -3.09332 0.05076 0.04336 -3.09575 3.13701 0.00133 0.00039 -3.13529 -3.13912 0.00098 -0.00218 3.13792 0.01322 -3.12183 -3.13088 0.01725 3.14066 -0.00048 -0.00139 3.14066 0.00016 -3.14141 -3.14101 0.00061 0.00168 -3.13946 3.13749 -0.00364 0.00189 -3.14018 -3.13815 0.00296 -3.13813 0.00301 -0.00315 3.13799 -0.00198 3.14050 3.13915 -0.00155 0.00020 3.14090 -3.14090 -0.00021 0.00007 3.14159 -3.14155 -0.00003 -0.00027 -3.14129 3.14140 0.00038 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00009 -0.00010 0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00010 0.00009 -0.00007 -0.00005 0.00011 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00010 0.00008 0.00003 0.00002 -0.00003 0.00002 -0.00267 -0.00286 -0.00241 -0.00260 0.00032 -0.00003 0.00006 -0.00029 -0.00023 -0.00002 0.00002 0.00022 -0.00034 -0.00084 -0.00015 -0.00065 0.00073 0.00072 0.00074 0.00072 -0.00001 0.00007 -0.00001 0.00006 -0.00009 -0.00022 0.00025 0.00013 -0.00006 -0.00003 -0.00027 -0.00024 -0.00022 -0.00021 0.00028 0.00030 0.00005 0.00003 0.00017 0.00015 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00005 -0.00009 -0.00003 0.00003 -0.00002 -0.00003 -0.00008 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00004 -0.00037 -0.00040 -0.00034 -0.00037 -0.00006 -0.00003 -0.00008 -0.00006 0.00011 -0.00006 0.00013 -0.00003 -0.00022 -0.00015 -0.00019 -0.00013 0.00055 0.00055 0.00060 0.00059 0.00003 0.00011 -0.00001 0.00007 -0.00003 0.00008 -0.00006 0.00005 -0.00006 -0.00012 0.00010 0.00005 0.00014 0.00015 0.00007 0.00008 0.00010 0.00006 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00009 -0.00007 -0.00002 -0.00003 -0.00004 -0.00004 0.00005 -0.00008 0.00008 -0.00009 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00005 -0.00001 -0.00002 -0.00005 0.00007 -0.00006 -0.00004 0.00010 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00005 0.00003 -0.00001 0.00000 0.00006 -0.00304 -0.00326 -0.00276 -0.00297 0.00026 -0.00007 -0.00002 -0.00035 -0.00012 -0.00008 0.00015 0.00018 -0.00056 -0.00100 -0.00034 -0.00078 0.00129 0.00126 0.00134 0.00132 0.00002 0.00018 -0.00003 0.00013 -0.00012 -0.00014 0.00020 0.00018 -0.00013 -0.00015 -0.00016 -0.00018 -0.00008 -0.00006 0.00036 0.00038 0.00015 0.00009 0.00016 0.00010 -0.00002 0.00004 0.00000 0.00006 -0.00002 0.00005 -0.00018 -0.00010 0.00001 -0.00005 -0.00006 -0.00013 3.44330 3.37013 2.41582 2.84864 2.68726 2.68776 2.80247 2.72936 2.64878 2.66810 2.06816 2.66052 2.06929 2.59950 2.06735 2.07865 2.67196 2.07039 2.67648 2.07020 2.70733 2.06498 2.07080 2.63017 2.06427 2.05697 1.58124 2.16091 2.05009 2.07218 2.08949 2.10861 2.08507 2.07702 1.91623 2.28994 2.10310 2.11001 2.07007 2.10830 2.05380 2.12109 2.09489 2.08432 2.10397 2.20343 2.06249 2.01726 2.09799 2.09123 2.09396 2.09498 2.09376 2.09444 1.99462 2.13908 2.14950 2.08983 2.09563 2.09773 1.98003 2.15839 2.14476 1.95267 2.08222 2.24829 3.14100 -0.00027 0.00030 3.14143 -3.09636 0.04750 0.04060 -3.09872 3.13727 0.00127 0.00037 -3.13564 -3.13924 0.00090 -0.00203 3.13811 0.01266 -3.12283 -3.13122 0.01647 -3.14124 0.00079 -0.00005 -3.14121 0.00018 -3.14123 -3.14103 0.00074 0.00155 -3.13959 3.13769 -0.00346 0.00177 -3.14033 -3.13831 0.00277 -3.13822 0.00295 -0.00279 3.13838 -0.00183 3.14059 3.13931 -0.00145 0.00018 3.14094 -3.14091 -0.00015 0.00004 -3.14154 3.14145 -0.00013 -0.00025 -3.14134 3.14133 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.008497 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 5 15 4 4 6 7 8 9 12 10 16 11 17 9 18 19 13 21 13 22 14 20 23 15 24 25 1.8221 1.7834 1.2784 1.5075 1.422 1.4223 1.483 1.4443 1.4017 1.4119 1.0944 1.4079 1.095 1.3756 1.094 1.1 1.4139 1.0956 1.4163 1.0955 1.4326 1.0927 1.0958 1.3918 1.0924 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 2 2 3 1 1 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 13 7 7 13 5 5 14 10 10 11 12 12 15 1 1 14 1 3 3 3 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 15 6 7 7 3 8 8 9 12 12 10 16 16 11 17 17 9 18 18 8 19 19 13 21 21 13 22 22 14 20 20 11 23 23 15 24 24 14 25 25 90.5973 123.8134 117.4586 118.7274 119.7202 120.8178 119.4618 119.0079 109.7939 131.1982 120.4979 120.8963 118.605 120.7967 117.6742 121.529 120.0262 119.4222 120.5505 126.2489 118.1706 115.5805 120.2067 119.8171 119.9762 120.0331 119.9651 120.0018 114.2822 122.5609 123.1569 119.738 120.0714 120.1905 113.4478 123.6689 122.8833 111.8789 119.306 128.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 5 5 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 1 1 12 12 1 1 9 9 3 3 16 16 3 3 17 17 4 4 18 18 6 6 21 21 7 7 22 22 5 5 20 20 12 12 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 15 15 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 12 14 25 2 8 2 8 10 16 10 16 11 17 11 17 9 18 9 18 8 19 8 19 14 20 14 20 13 21 13 21 13 22 13 22 5 19 5 19 11 23 11 23 10 23 10 23 15 24 15 24 1 25 1 179.9643 -0.0147 0.0171 179.9878 -177.2341 2.9081 2.4843 -177.3734 179.7375 0.0764 0.0224 -179.6387 -179.8581 0.0564 -0.1249 179.7897 0.7576 -178.8679 -179.3863 0.9883 -180.0534 -0.0272 -0.0797 -180.0535 0.0092 -179.9896 -179.9664 0.0348 0.0962 -179.8776 179.765 -0.2088 0.1085 -179.9193 -179.8027 0.1695 -179.8017 0.1727 -0.1806 179.7939 -0.1135 179.9377 179.8602 -0.0886 0.0117 179.9605 -179.9605 -0.0117 0.0038 -180.0003 180.0026 -0.0015 -0.0153 -179.9825 179.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.2034999999999 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359585 0.000000 6.514947 2.368532 0.000000 5.204848 1.216088 1.497741 0.000000 1.748606 4.274566 4.991936 3.819780 0.000000 6.840686 3.556353 1.401532 2.528640 5.253946 0.000000 7.664012 2.893104 1.402631 2.494212 6.178750 2.428590 0.000000 4.033287 2.368048 2.537619 1.484943 2.462212 3.013901 3.729699 0.000000 2.760146 2.835222 3.773055 2.461130 1.443299 4.268722 4.905509 1.344798 0.000000 8.206183 4.734009 2.422190 3.805358 6.591865 1.397388 2.798750 4.374279 5.653731 0.000000 8.902366 4.261618 2.424454 3.783721 7.347702 2.801548 1.397471 4.893450 6.147556 2.424483 0.000000 2.557681 5.270432 5.485579 4.578600 1.370481 5.505840 6.693855 3.098098 2.560875 6.718586 7.718079 0.000000 9.140285 5.017266 2.796628 4.294001 7.524470 2.423127 2.421101 5.152630 6.460189 1.399402 1.398588 7.728249 0.000000 2.549975 6.570309 6.918051 5.967607 2.350715 6.895084 8.131697 4.499449 3.764494 8.084449 9.157531 1.441368 9.136093 0.000000 1.733965 6.731378 7.489806 6.348869 2.530359 7.603873 8.694032 4.974545 3.931232 8.882822 9.828853 2.346205 9.912418 1.363084 0.000000 6.202890 3.840941 2.166211 2.751741 4.652716 1.089993 3.418080 2.753985 3.859425 2.158216 3.891477 4.823314 3.409882 6.144998 6.860549 0.000000 7.714396 2.657123 2.161118 2.682399 6.348241 3.414990 1.092376 4.009884 5.015562 3.890953 2.167219 6.992930 3.414756 8.404622 8.857671 4.316120 0.000000 4.481228 3.287353 2.680429 2.198611 2.753882 2.765921 3.892740 1.088382 2.138567 4.001164 4.845441 2.878731 4.888616 4.314872 5.069114 2.405969 4.365870 0.000000 2.848624 2.542564 4.129067 2.665672 2.173471 4.823466 5.119736 2.117641 1.103280 6.211685 6.444843 3.480779 6.907498 4.497559 4.357580 4.520064 5.052140 3.105970 0.000000 3.613256 5.322166 5.087307 4.441031 2.177348 4.967346 6.266870 2.995255 2.941982 6.061748 7.160368 1.081968 7.070926 2.211693 3.352273 4.320201 6.672265 2.408770 4.001236 0.000000 8.658971 5.666081 3.409089 4.683754 7.056483 2.157791 3.887364 5.042970 6.269497 1.088646 3.410404 7.041187 2.160107 8.329838 9.193076 2.483474 4.979514 4.540957 6.903140 6.330519 0.000000 9.803803 4.953779 3.411235 4.651271 8.275999 3.890440 2.157981 5.828031 7.045749 3.411597 1.088895 8.671405 2.160877 10.111072 10.767376 4.980354 2.495525 5.820427 7.271656 8.115673 4.309992 0.000000 10.187118 6.085535 3.886083 5.383433 8.554875 3.409463 3.408159 6.213708 7.528150 2.160200 2.159840 8.688021 1.089458 10.077031 10.903694 4.307829 4.315413 5.884761 7.993239 7.975084 2.486948 2.488828 0.000000 3.604676 7.474656 7.593529 6.777258 3.356930 7.448373 8.798193 5.293218 4.720157 8.537716 9.732448 2.209959 9.615286 1.082431 2.171805 6.676683 9.133098 4.927270 5.525659 2.578523 8.687873 10.688078 10.497965 0.000000 2.472505 7.715322 8.553996 7.389784 3.581738 8.659902 9.757032 6.036963 4.950353 9.935324 10.901554 3.389358 10.981329 2.199751 1.077095 7.891842 9.898521 6.144868 5.272971 4.348996 10.217733 11.838202 11.969585 2.650168 0.000000 1.6493423 0.2022909 0.1853214 -9.93267 -9.92110 -9.91962 -9.91411 -9.91340 -9.91264 -9.91167 -9.91002 -9.90929 -9.90920 -7.73172 -5.75334 -5.74788 -5.74352 -0.97213 -0.84180 -0.79236 -0.74558 -0.70242 -0.69007 -0.68694 -0.67165 -0.60364 -0.56234 -0.55220 -0.52884 -0.50754 -0.48878 -0.46856 -0.46378 -0.43077 -0.41440 -0.40384 -0.39525 -0.38407 -0.38033 -0.37129 -0.36599 -0.36111 -0.35334 -0.33430 -0.33003 -0.31845 -0.31480 -0.30732 -0.28260 -0.24009 -0.23708 -0.23593 -0.21166 -0.19945 -0.10947 -0.05683 -0.04280 -0.02349 0.00507 0.01243 0.05410 0.06290 0.08925 0.10110 0.10380 0.11387 0.12277 0.12976 0.13721 0.14086 0.15272 0.15461 0.17748 0.18761 0.20877 0.21463 0.22024 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12723 -18.74656 -9.98002 -9.94609 -9.93819 -9.93267 -9.92110 -9.91962 -9.91411 -9.91340 -9.91264 -9.91167 -9.91002 -9.90929 -9.90920 -7.73172 -5.75334 -5.74788 -5.74352 -0.97213 -0.84180 -0.79236 -0.74558 -0.70242 -0.69007 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0.000000 3.706879 5.403836 5.229451 4.500402 2.192598 4.935595 6.637041 3.042447 2.945787 6.151219 7.583235 1.092740 7.378814 2.226884 3.388414 3.992336 7.096208 2.444391 4.013624 0.000000 9.068133 5.847082 3.450793 4.756207 7.270087 2.175359 3.917968 5.089431 6.451940 1.095605 3.441480 7.174465 2.178887 8.514482 9.507855 2.480681 5.012608 4.478255 7.102887 6.301236 0.000000 9.939647 4.848301 3.451426 4.677607 8.493773 3.922369 2.173242 5.999652 7.152885 3.441174 1.095501 9.096733 2.181248 10.524114 11.053819 5.016530 2.527729 6.208151 7.154833 8.639535 4.347692 0.000000 10.498304 6.140303 3.940801 5.446548 8.813284 3.442309 3.439710 6.354315 7.699864 2.180089 2.183538 9.037389 1.095820 10.448641 11.260831 4.331731 4.359403 6.118228 8.049669 8.318229 2.510434 2.515188 0.000000 3.692796 7.561401 7.794751 6.880467 3.408605 7.571161 9.178159 5.400100 4.771657 8.773485 10.190761 2.231807 10.014421 1.092369 2.186643 6.616951 9.528086 5.026003 5.596401 2.635909 8.855975 11.232599 10.946179 0.000000 2.503173 7.717136 8.717030 7.459797 3.623908 8.910049 9.952543 6.134449 4.996059 10.261042 11.175669 3.415843 11.318922 2.240821 1.088499 8.147892 10.014347 6.234876 5.347985 4.399447 10.582100 12.116602 12.349318 2.668093 0.000000 1.7152545 0.1938164 0.1741619 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= 174 174 174 174 174 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 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= 6555 NPrTT= 33240 LenC2= 5665 LenP2D= 18719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.441169405304 -973.460122608068 -0.018953202764 -973.686949646968 -0.226827038900 -973.685387347066 0.001562299902 -973.764207980186 -0.078820633121 -973.774254765455 -0.010046785269 -973.775084988329 -0.000830222873 -973.775170457467 -0.000085469138 -973.775193960522 -0.000023503055 -973.775242168781 -0.000048208258 -973.775242117004 0.000000051777 -973.775242299152 -0.000000182148 -973.775242498109 -0.000000198956 -973.775242521482 -0.000000023374 -973.775242523780 -0.000000002298 -973.775242523858 -0.000000000078 -973.775242523892 -0.000000000034 -973.775242523880 0.000000000013 -973.775242524 18 9.707248822179e+02 -4.135428985526e+03 1.265948067347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08924892e-01 -1.50952390e+00 -2.40298445e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015566215 0.042355693 0.019528809 -0.000449091 0.081226743 0.007534476 0.008003060 0.005427482 -0.001683163 0.001760380 -0.069143716 -0.007393490 -0.017425646 0.008451164 0.000255321 0.005882517 -0.006665534 0.001661884 -0.003307167 0.009280142 -0.003396721 -0.023439873 -0.006338596 -0.001809861 0.023911153 0.009600675 0.004326866 -0.000693115 -0.009012481 0.005208564 -0.006371538 0.006322204 -0.004768302 0.013523644 -0.025293514 -0.008420592 -0.009583565 -0.006582351 0.000142429 -0.021680628 -0.021007933 -0.011533222 0.014476230 0.000078482 0.001847005 0.003367447 -0.001414370 0.001829946 0.001448780 0.001753210 -0.000398394 0.002055319 -0.005219549 -0.000086679 -0.004694978 -0.002393741 -0.000496315 -0.006012847 -0.003225644 -0.002338166 -0.000598215 -0.004159207 0.002381554 -0.003615715 0.001582038 -0.002271514 -0.003749201 -0.002276147 -0.000130493 0.004657586 -0.005220693 -0.001732566 0.006969250 0.001875642 0.001742622 0.081226743 0.015769442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.790794616943 -973.790838376505 -0.000043759562 -973.790838558083 -0.000000181578 -973.790838541675 0.000000016408 -973.790838608194 -0.000000066520 -973.790838608982 -0.000000000788 -973.790838609122 -0.000000000140 -973.790838609172 -0.000000000050 -973.790838609173 -0.000000000001 -973.790838609 9 9.697899297460e+02 -4.103695387723e+03 1.250686596631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.132164 -18.741079 -9.982587 -9.956173 -9.947586 -9.934394 -9.929660 -9.929073 -9.922344 -9.920591 -9.919161 -9.917101 -9.915689 -9.914493 -9.910247 -7.733771 -5.755489 -5.750750 -5.745674 -0.934202 -0.823337 -0.785299 -0.738359 -0.698102 -0.689397 -0.683866 -0.665837 -0.602216 -0.563028 -0.548549 -0.526768 -0.506960 -0.485771 -0.470591 -0.461436 -0.427965 -0.409720 -0.403082 -0.385934 -0.380507 -0.377640 -0.367093 -0.365717 -0.354757 -0.352982 -0.330437 -0.321225 -0.320648 -0.316825 -0.303315 -0.276921 -0.243535 -0.237132 -0.232086 -0.206317 -0.199628 -0.118620 -0.068697 -0.045797 -0.027827 -0.016069 0.010813 0.040431 0.051264 0.071717 0.097255 0.109285 0.110165 0.118510 0.124992 0.130319 0.135607 0.155750 0.166173 0.174366 0.183590 0.202968 0.209123 0.222324 0.235394 0.241387 0.242452 0.253073 0.268916 0.269825 0.276564 0.283519 0.286048 0.286591 0.308546 0.310326 0.316034 0.319271 0.331853 0.341612 0.344598 0.350999 0.360248 0.366155 0.369462 0.375005 0.387778 0.389449 0.390280 0.399157 0.408713 0.410550 0.421540 0.434903 0.436710 0.447228 0.450258 0.462920 0.473611 0.499452 0.504622 0.508694 0.516785 0.546629 0.568787 0.571257 0.592567 0.603493 0.611323 0.613014 0.631742 0.650148 0.656819 0.682030 0.708550 0.720511 0.778622 0.802031 0.819890 0.847273 0.859108 0.878463 0.899454 0.908088 0.929296 0.949338 0.976744 0.990322 1.011899 1.027467 1.051499 1.090990 1.125782 1.136402 1.140456 1.182420 1.205636 1.237410 1.296661 1.341536 1.379017 1.441104 1.496484 1.677493 5.073201 5.100330 5.217412 7.421960 22.258961 22.406637 22.445285 22.494342 22.545872 22.554991 22.587125 22.628671 22.675264 22.691844 22.698121 22.753645 22.770714 41.557577 191.682311 121.095885 29.117476 15.955827 15.954719 15.955454 15.954298 15.956081 15.954913 15.953625 15.954639 15.956012 15.955618 15.953343 15.955645 15.954362 18.391953 17.454127 17.460293 17.469814 2.585905 1.693732 1.512467 1.625208 1.642457 2.028669 1.618140 1.683175 1.657017 1.539343 1.531169 1.458692 1.511532 1.221227 1.306772 1.203007 1.412367 1.458101 1.288592 1.463120 1.267031 1.360720 1.557425 1.159240 1.166220 1.818417 1.559014 1.169160 1.760663 1.630653 1.501223 1.248722 1.607525 1.178893 1.323190 1.391697 2.350400 1.638397 1.567031 1.393092 1.513029 1.935927 1.650587 2.306795 1.658117 1.249967 1.208008 1.221222 1.816415 1.271664 1.127039 1.247866 1.252420 1.401785 1.328833 1.221077 1.421947 1.514103 1.206684 1.245165 1.163859 1.499273 1.393334 1.281337 1.293166 1.339450 1.408290 1.333614 1.904874 1.309186 1.480561 1.340286 1.605957 1.668708 1.570418 1.432318 1.571141 1.468455 1.724153 2.139504 1.359720 1.467844 1.985933 1.579893 1.538045 2.069476 2.009111 1.625379 2.247755 2.230532 2.178643 1.630042 2.110550 2.628017 1.535284 1.524998 2.244108 2.167914 2.228014 2.607233 2.444070 2.596208 2.388662 2.785052 2.447754 3.097507 2.260212 2.418521 2.317963 2.093199 2.383134 2.841015 2.677371 2.431490 2.448248 2.730527 2.836109 2.971866 2.871493 2.882489 2.992337 2.903355 2.982762 2.807860 2.993909 2.879609 2.944413 3.001090 2.630385 2.585322 2.901787 2.604783 2.755803 2.705453 2.706737 2.777556 2.908161 2.818694 2.891357 5.160565 13.839040 13.892366 13.874173 29.789835 57.411723 57.404457 57.404625 57.412835 57.405949 57.403314 57.402521 57.396707 57.396312 57.391974 57.386586 57.393011 57.379865 105.844467 495.278921 9.697899297460D+02 PT2230.600S 2018-02-27T13:30:08.000+01:00 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.310703 -0.189259 0.317127 0.042934 -0.122948 -0.389840 -0.388248 -0.295038 -0.130803 -0.235918 -0.229471 -0.317361 -0.232215 -0.147082 -0.539083 0.254767 0.267270 0.249348 0.274752 0.260894 0.233537 0.235744 0.235257 0.253994 0.280940 0.00000 -9.93439 -9.92966 -9.92907 -9.92234 -9.92059 -9.91916 -9.91710 -9.91569 -9.91449 -9.91025 -7.73377 -5.75549 -5.75075 -5.74567 -0.93420 -0.82334 -0.78530 -0.73836 -0.69810 -0.68940 -0.68387 -0.66584 -0.60222 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22730 0.97830 1.00686 1.09627 0.85952 1.79078 1.79863 1.80583 0.21138 0.20998 0.20972 0.60923 0.71317 0.79331 0.31331 0.52962 0.83864 1.13254 0.85917 0.97395 0.87010 1.33875 1.04514 0.97969 0.47063 0.21984 0.36489 1.17439 0.81384 0.75487 0.47025 0.90853 0.91224 0.77528 -0.09460 -0.23198 0.22688 1.17459 0.81376 0.78724 0.36695 0.93416 0.85614 0.68961 0.03827 0.04822 0.18630 1.17442 0.81394 0.74422 0.65422 0.86690 0.87999 0.83188 -0.07883 -0.06674 0.29028 1.17440 0.81399 0.75354 0.55807 0.93704 0.91946 0.74961 0.11516 0.07865 0.24105 1.17441 0.81401 0.75572 0.56090 0.91341 0.96102 0.72860 0.02941 0.19624 0.21564 1.17436 0.81395 0.75290 0.53095 0.90680 0.93093 0.78129 0.01838 0.10924 0.26522 1.17442 0.81394 0.75788 0.54337 0.91285 0.96958 0.71450 -0.11748 0.16612 0.19561 1.17441 0.81411 0.75387 0.52993 0.91093 0.93736 0.75815 -0.02977 0.15390 0.24409 1.17441 0.81413 0.75489 0.53388 0.93692 0.91671 0.75216 0.10023 0.00558 0.24269 1.17437 0.81409 0.75208 0.54179 0.92040 0.91215 0.78142 0.10176 0.06652 0.22771 1.17445 0.81413 0.75910 0.53133 0.93677 0.91669 0.73960 0.12010 0.00066 0.23548 1.17441 0.81419 0.75901 0.45954 0.89915 0.92836 0.78225 0.00147 0.07545 0.23811 1.17445 0.81416 0.75941 0.64337 0.94120 0.84241 0.80669 0.18935 0.04253 0.30253 0.51893 0.26518 0.50919 0.20980 0.51837 0.27015 0.50587 0.21385 0.51187 0.23620 0.51580 0.25557 0.51549 0.25219 0.51546 0.25228 0.51062 0.23932 0.50650 0.22211 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.267071 -0.254698 0.290291 0.104759 -0.110293 -0.340971 -0.349355 -0.284026 -0.130796 -0.246977 -0.231615 -0.292283 -0.228315 -0.131944 -0.516084 0.215886 0.281004 0.211477 0.280276 0.251934 0.228626 0.232316 0.232267 0.250053 0.271394 0.00000 4.37427252e-01 -1.61224864e+00 1.21737646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1118 -4.0979 0.3094 4.2573 -67.6127 -92.0993 -101.2858 -0.7281 0.2396 -0.7867 19.3865 -5.1000 -14.2865 -0.7281 0.2396 -0.7867 -63.5140 -50.0015 16.2629 -30.0276 -26.3772 4.3686 -33.9331 -0.7145 8.9525 1.4508 -5745.8469 -849.3709 -123.5367 -178.1011 17.8674 -110.9905 29.3026 1.2009 36.1453 -1200.0058 -1326.5157 -176.3178 -11.4448 -0.6065 -36.8355 0 -973.7908386 6.393E-9 7.184E-6 14.4134116,-3.7917497,-10.6216619,-0.5413338,0.1781555,-0.5849169 C01 [X(C13H10O1S1)] 0.4374273 -1.6122486 0.1217376 @ 0.000011060 -0.000015122 0.000004625 0.000002426 0.000019133 -0.000006824 0.000011375 0.000004629 0.000000966 -0.000009097 -0.000026080 -0.000001056 -0.000002208 -0.000016396 0.000004608 0.000000155 0.000000958 -0.000001995 -0.000007308 0.000001097 -0.000000680 -0.000001921 0.000005061 0.000007203 -0.000007251 0.000012040 -0.000002159 0.000001504 -0.000000779 0.000001208 0.000001233 0.000000972 -0.000002617 -0.000011630 0.000009542 -0.000002000 -0.000002107 0.000000941 0.000000981 0.000019862 -0.000004909 0.000001161 -0.000012569 0.000019682 -0.000001943 0.000000556 -0.000000268 0.000002742 0.000001866 0.000001559 -0.000003161 0.000002345 -0.000002665 0.000004268 0.000004416 -0.000002867 -0.000010689 0.000002438 -0.000004420 -0.000001028 -0.000000841 0.000000334 0.000002683 0.000000459 0.000002155 -0.000000815 -0.000000185 0.000000650 0.000000838 -0.000006630 -0.000002750 0.000001602 0.000002051 -0.000002497 0.000002084 204.2034999999999 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000269618 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.2034999999999 0 1 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32396.inp" -scrdir="/scratch/" chk=000269618-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 000269618 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000025 0.063088 0.018742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.4280735128 178 412 178 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 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 0 204.2034999999999 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.329368 0.000000 6.661891 2.411943 0.000000 5.269333 1.278353 1.507483 0.000000 1.822091 4.269407 5.097689 3.850657 0.000000 7.139082 3.721404 1.422022 2.584670 5.404650 0.000000 7.767755 2.801673 1.422303 2.504551 6.332618 2.447313 0.000000 4.144060 2.403337 2.582830 1.483019 2.515533 3.030874 3.857963 0.000000 2.821071 2.827851 3.840824 2.476544 1.444321 4.405731 4.980432 1.375597 0.000000 8.545698 4.871850 2.460399 3.868029 6.797489 1.411912 2.822365 4.442399 5.817123 0.000000 9.074804 4.209379 2.460806 3.813517 7.554065 2.826868 1.407887 5.041451 6.261448 2.447849 0.000000 2.648489 5.340098 5.646452 4.656434 1.401685 5.602055 7.001524 3.181418 2.591852 6.906919 8.081655 0.000000 9.423059 5.071182 2.844981 4.350876 7.758081 2.449798 2.446266 5.281023 6.617270 1.413933 1.416343 8.044748 0.000000 2.639667 6.612986 7.073845 6.033891 2.380922 7.020492 8.418163 4.575964 3.792242 8.304255 9.513111 1.432644 9.466849 0.000000 1.783436 6.737249 7.642553 6.411916 2.562889 7.821659 8.895022 5.061819 3.967123 9.174264 10.102505 2.361472 10.231142 1.391833 0.000000 6.589618 4.103299 2.195032 2.840232 4.789798 1.094420 3.449098 2.708978 4.030942 2.161217 3.921042 4.766113 3.431110 6.151083 7.066018 0.000000 7.694833 2.412756 2.160721 2.651639 6.451269 3.427659 1.095020 4.128769 5.027020 3.917044 2.189424 7.306528 3.449120 8.681397 8.993628 4.341482 0.000000 4.593254 3.370846 2.785263 2.233864 2.794576 2.677714 4.193890 1.093991 2.149173 4.034696 5.165835 2.947269 5.105627 4.377363 5.146674 2.000455 4.705188 0.000000 2.914745 2.421542 4.109350 2.609017 2.189993 4.963964 5.008690 2.099734 1.099977 6.346177 6.378739 3.525901 6.953940 4.550879 4.421555 4.793322 4.814071 3.087593 0.000000 3.706879 5.403835 5.229450 4.500402 2.192598 4.935594 6.637041 3.042447 2.945786 6.151218 7.583234 1.092740 7.378814 2.226884 3.388414 3.992337 7.096208 2.444390 4.013623 0.000000 9.068133 5.847082 3.450793 4.756206 7.270087 2.175359 3.917967 5.089431 6.451940 1.095604 3.441479 7.174466 2.178887 8.514483 9.507855 2.480680 5.012608 4.478255 7.102887 6.301236 0.000000 9.939647 4.848300 3.451426 4.677606 8.493773 3.922369 2.173242 5.999651 7.152884 3.441174 1.095502 9.096733 2.181248 10.524114 11.053818 5.016530 2.527728 6.208151 7.154833 8.639534 4.347691 0.000000 10.498304 6.140302 3.940801 5.446547 8.813285 3.442309 3.439710 6.354315 7.699864 2.180090 2.183538 9.037390 1.095821 10.448642 11.260831 4.331731 4.359404 6.118229 8.049670 8.318229 2.510434 2.515187 0.000000 3.692796 7.561401 7.794751 6.880467 3.408605 7.571161 9.178159 5.400100 4.771657 8.773485 10.190761 2.231807 10.014421 1.092369 2.186643 6.616952 9.528086 5.026002 5.596401 2.635909 8.855975 11.232599 10.946179 0.000000 2.503172 7.717136 8.717029 7.459797 3.623908 8.910048 9.952542 6.134449 4.996058 10.261041 11.175668 3.415842 11.318921 2.240820 1.088499 8.147892 10.014347 6.234875 5.347985 4.399447 10.582099 12.116602 12.349318 2.668092 0.000000 C13H10OS 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 0 204.2034999999999 AuxInfo=1/0/N:13,10,11,14,6,7,12,9,8,15,3,5,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s3;s3;s4;s5s8;s6;s7;s5;s10s11;s12;s1s14;s6;s7;s8;s9;s12;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7152547 0.1938164 0.1741619 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= 6555 NPrTT= 33240 LenC2= 5665 LenP2D= 18719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.462541878623 -972.841693759737 0.620848118886 -973.110970389534 -0.269276629798 -971.915476844759 1.195493544775 -973.752327925425 -1.836851080666 -973.755143388455 -0.002815463030 -973.787933298755 -0.032789910300 -973.790029302077 -0.002096003323 -973.790512463009 -0.000483160931 -973.790626422539 -0.000113959530 -973.790646017243 -0.000019594704 -973.790648527612 -0.000002510369 -973.790833023799 -0.000184496186 -973.790832979321 0.000000044477 -973.790832949980 0.000000029341 -973.790833248283 -0.000000298303 -973.790833274504 -0.000000026222 -973.790833275656 -0.000000001152 -973.790833275875 -0.000000000219 -973.790833275900 -0.000000000025 -973.790833275913 -0.000000000013 -973.790833276 21 9.697899631257e+02 -4.103695508588e+03 1.250686638673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781538. 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= 15931 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= 8.76D-15 1.28D-09 XBig12= 1.34D+03 3.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 2.86D+02 5.52D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.12D+00 9.16D-02. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 1.37D-03 4.16D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 3.69D-07 6.61D-05. 15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.40D-11 5.83D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.01D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.617 8.555 163.928 -0.524 -0.134 59.271 671.315 37.801 403.830 -1.516 0.176 86.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.600S 2018-02-27T13:34:32.000+01:00 -88.13217 -18.74108 -9.98259 -9.95617 -9.94759 -9.93440 -9.92966 -9.92907 -9.92234 -9.92058 -9.91915 -9.91710 -9.91569 -9.91449 -9.91025 -7.73377 -5.75549 -5.75075 -5.74568 -0.93420 -0.82334 -0.78529 -0.73836 -0.69810 -0.68940 -0.68387 -0.66584 -0.60222 -0.56303 -0.54855 -0.52677 -0.50696 -0.48577 -0.47059 -0.46143 -0.42796 -0.40972 -0.40308 -0.38593 -0.38051 -0.37764 -0.36709 -0.36572 -0.35476 -0.35298 -0.33044 -0.32122 -0.32065 -0.31682 -0.30331 -0.27692 -0.24354 -0.23713 -0.23209 -0.20632 -0.19963 -0.11862 -0.06870 -0.04580 -0.02783 -0.01607 0.01081 0.04043 0.05126 0.07172 0.09726 0.10928 0.11016 0.11851 0.12499 0.13032 0.13561 0.15575 0.16617 0.17437 0.18358 0.20297 0.20912 0.22232 0.23539 0.24138 0.24245 0.25308 0.26892 0.26982 0.27656 0.28353 0.28604 0.28659 0.30852 0.31031 0.31604 0.31927 0.33187 0.34160 0.34457 0.35099 0.36026 0.36615 0.36947 0.37500 0.38780 0.38947 0.39027 0.39920 0.40870 0.41054 0.42156 0.43491 0.43671 0.44722 0.45025 0.46292 0.47360 0.49946 0.50462 0.50869 0.51679 0.54663 0.56880 0.57125 0.59257 0.60349 0.61133 0.61301 0.63175 0.65015 0.65685 0.68204 0.70854 0.72051 0.77860 0.80203 0.81989 0.84727 0.85910 0.87846 0.89944 0.90807 0.92930 0.94934 0.97672 0.99032 1.01190 1.02747 1.05150 1.09097 1.12577 1.13639 1.14045 1.18241 1.20563 1.23742 1.29664 1.34153 1.37902 1.44110 1.49649 1.67749 5.07319 5.10033 5.21740 7.42195 22.25896 22.40664 22.44528 22.49434 22.54587 22.55499 22.58713 22.62867 22.67527 22.69185 22.69812 22.75364 22.77072 41.55758 191.68231 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.267102 -0.254693 0.290304 0.104780 -0.110364 -0.341010 -0.349352 -0.284026 -0.130782 -0.247030 -0.231649 -0.292274 -0.228272 -0.131908 -0.516118 0.215900 0.281027 0.211469 0.280260 0.251949 0.228647 0.232332 0.232248 0.250047 0.271412 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 S O C C C C C C C C C C C C C 0.267102 -0.254693 0.290304 0.104780 -0.110364 -0.125110 -0.068325 -0.072557 0.149478 -0.018383 0.000683 -0.040325 0.003976 0.118138 -0.244705 0.00000 3.82511914e-01 1.63055853e+00 2.18005760e-02 3.43617047e+02 8.55483430e+00 1.63927526e+02 -5.24058390e-01 -1.34485660e-01 5.92711010e+01 -6.9695 -2.7314 -0.0018 -0.0010 0.0003 4.2024 10.3810 30.5405 57.3399 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 9.7259 30.5374 57.3364 93.9702 117.4488 170.3874 187.5726 212.4069 288.6230 295.4886 399.7077 402.9717 438.8877 476.7530 489.3398 561.6350 566.7630 613.9057 638.4801 678.9404 688.8325 695.2473 707.0941 724.9753 791.2097 822.8373 829.8954 852.8854 869.4365 875.7214 916.1296 940.8933 988.7381 989.3212 998.2629 1006.6689 1012.8938 1029.4433 1045.7382 1082.9878 1087.8623 1138.6825 1172.4523 1189.4286 1219.0002 1244.2303 1294.7926 1313.3205 1340.2552 1355.1821 1386.1251 1433.0099 1451.7483 1479.3076 1512.9065 1530.9227 1586.7203 1607.6633 1619.2564 3100.7892 3127.3059 3137.5741 3147.8502 3155.4357 3161.7012 3169.9561 3171.1266 3189.5123 3239.3805 4.1393 6.5676 5.5021 5.5934 3.4916 6.3511 3.5602 6.9470 3.4927 6.6131 2.8559 6.9667 3.5531 4.4932 5.7942 9.4420 2.9083 6.4231 7.2222 3.9535 6.8488 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