Gaussian 09 GINC-KIMIK2019 CBGUSER 000185663 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4161.inp" -scrdir="/scratch/" chk=000185663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 7 8 4 5 7 11 6 8 12 13 14 15 16 17 18 9 10 19 20 21 22 23 24 1.2101 1.2101 1.5467 1.5295 1.5329 1.1215 1.5295 1.5329 1.1215 1.1043 1.0945 1.0958 1.0945 1.1043 1.0958 1.504 1.504 1.0976 1.097 1.1006 1.0976 1.097 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 13 13 14 4 4 4 16 16 17 1 1 3 2 2 4 7 7 7 19 19 20 8 8 8 22 22 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 11 7 11 11 6 8 12 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 4 10 10 19 20 21 20 21 21 22 23 24 23 24 24 113.5702 110.9826 107.3086 108.2946 107.8469 108.6948 113.5697 110.9824 107.3087 108.2957 107.8478 108.6934 109.7712 111.9699 112.285 107.1144 107.3949 108.0687 111.9709 109.7711 112.2849 107.117 108.068 107.3921 123.3245 121.4162 115.2591 123.324 121.4162 115.2595 111.4549 112.3619 111.0155 107.3173 106.9495 107.4736 111.4539 112.3631 111.0153 107.3173 106.9485 107.4746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 5 5 11 11 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 8 12 6 8 12 6 8 12 13 14 15 13 14 15 13 14 15 1 9 1 9 1 9 16 17 18 16 17 18 16 17 18 2 10 2 10 2 10 19 20 21 19 20 21 22 23 24 22 23 24 -49.7044 72.5804 -168.7955 72.5794 -165.1358 -46.5116 -168.7946 -46.5098 72.1143 -52.9448 -171.7747 66.4378 -176.7047 64.4654 -57.322 65.8369 -52.993 -174.7805 -27.0859 152.7454 98.2147 -81.9541 -144.8719 34.9593 -171.79 -52.9562 66.4227 64.4499 -176.7163 -57.3374 -53.0079 65.8259 -174.7951 -27.0677 152.7604 98.2329 -81.939 -144.8528 34.9752 108.5111 -130.9908 -10.602 -71.3237 49.1744 169.5632 108.4927 -131.0091 -10.6184 -71.3389 49.1593 169.5499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3783 LenP2D= 13378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.83D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00271 0.00361 0.00378 0.00438 0.00588 0.00711 0.02658 0.02705 0.03304 0.03820 0.04286 0.04934 0.05329 0.05411 0.05678 0.05685 0.05947 0.05967 0.06876 0.06991 0.07211 0.07469 0.14253 0.15358 0.15824 0.15999 0.16000 0.16001 0.16009 0.16021 0.16060 0.16096 0.16234 0.16311 0.18075 0.18775 0.20047 0.20804 0.23973 0.24919 0.24998 0.25633 0.28770 0.29223 0.29486 0.31415 0.31439 0.31592 0.31971 0.32553 0.33217 0.33419 0.33617 0.33711 0.33947 0.33964 0.34041 0.34080 0.34150 0.34310 0.34759 0.35319 0.35969 0.83632 0.99900 RFO step: Lambda=-6.22149745D-08. 1 2 0.00088060 0.00000050 0.00000048 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.38751 2.38754 2.93252 2.93277 2.90615 2.10502 2.93281 2.90609 2.10502 2.08499 2.08579 2.08726 2.08583 2.08501 2.08724 2.88133 2.88131 2.08845 2.09201 2.08082 2.08852 2.09196 2.08081 1.98392 1.94249 1.86130 1.97121 1.84652 1.84658 1.98374 1.94282 1.86125 1.97119 1.84649 1.84651 1.90836 1.94475 1.95475 1.87296 1.89636 1.88425 1.94511 1.90842 1.95484 1.87275 1.88401 1.89627 2.12474 2.10389 2.05423 2.12475 2.10399 2.05413 1.94735 1.91971 1.91270 1.86751 1.92121 1.89425 1.94733 1.91975 1.91279 1.86736 1.92106 1.89444 -0.90716 1.34230 -2.93485 1.34219 -2.69153 -0.68549 -2.93501 -0.68554 1.32049 -0.94675 -3.01426 1.15621 3.10178 1.03427 -1.07845 1.08974 -0.97777 -3.09049 0.13225 -3.03627 2.38835 -0.78017 -1.88283 1.23183 -3.01304 -0.94552 1.15741 1.03521 3.10272 -1.07753 -0.97671 1.09080 -3.08945 0.13547 -3.03286 2.39159 -0.77674 -1.87968 1.23517 2.37686 -1.83668 0.24445 -0.73815 1.33150 -2.87055 2.37445 -1.83926 0.24219 -0.74074 1.32874 -2.87300 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00001 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 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00015 0.00008 -0.00002 -0.00001 0.00008 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00007 0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00003 -0.00005 0.00000 0.00000 0.00006 -0.00003 0.00001 -0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00010 0.00008 -0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00009 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00008 -0.00012 -0.00012 -0.00009 -0.00014 -0.00014 0.00061 0.00062 0.00060 0.00065 0.00065 0.00064 0.00071 0.00072 0.00070 0.00062 0.00082 0.00058 0.00078 0.00056 0.00076 0.00060 0.00060 0.00059 0.00063 0.00063 0.00061 0.00068 0.00068 0.00067 0.00069 0.00078 0.00066 0.00075 0.00063 0.00072 0.00009 0.00020 0.00019 -0.00011 0.00000 -0.00001 0.00014 0.00024 0.00021 0.00005 0.00015 0.00012 -0.00003 -0.00004 -0.00010 0.00012 0.00001 0.00000 0.00019 0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00005 -0.00006 -0.00002 0.00001 -0.00007 -0.00002 0.00001 -0.00014 0.00019 0.00031 -0.00024 -0.00035 0.00027 -0.00014 -0.00002 0.00024 0.00000 -0.00025 0.00021 -0.00004 0.00000 0.00001 -0.00010 -0.00004 0.00016 0.00010 -0.00008 0.00004 -0.00014 0.00013 -0.00005 0.00013 -0.00011 -0.00002 -0.00002 -0.00015 0.00017 0.00002 -0.00003 0.00003 0.00009 -0.00002 -0.00009 0.00010 -0.00002 -0.00004 0.00010 -0.00002 -0.00012 0.00024 0.00010 0.00047 -0.00005 -0.00019 0.00018 0.00055 0.00041 0.00078 -0.00003 0.00012 -0.00010 0.00005 0.00019 -0.00002 0.00006 0.00020 -0.00001 0.00087 0.00058 0.00063 0.00034 0.00025 -0.00004 0.00044 0.00028 0.00018 0.00059 0.00043 0.00033 0.00049 0.00033 0.00024 -0.00138 -0.00144 -0.00159 -0.00165 -0.00177 -0.00183 0.00030 0.00040 0.00029 0.00058 0.00068 0.00057 0.00065 0.00083 0.00064 0.00071 0.00089 0.00070 0.00000 -0.00001 -0.00025 0.00020 -0.00001 -0.00001 0.00026 0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00007 -0.00003 0.00001 0.00008 0.00012 -0.00006 -0.00005 0.00001 -0.00007 -0.00004 0.00001 -0.00014 0.00019 0.00038 -0.00029 -0.00032 0.00023 -0.00014 -0.00001 0.00030 -0.00004 -0.00025 0.00018 0.00001 -0.00003 0.00001 -0.00011 -0.00007 0.00019 0.00005 -0.00004 0.00004 -0.00014 0.00016 -0.00008 0.00012 -0.00014 0.00001 -0.00002 -0.00017 0.00019 0.00000 0.00001 -0.00007 0.00017 -0.00003 -0.00007 0.00007 -0.00002 -0.00011 0.00020 -0.00003 -0.00011 0.00023 0.00004 0.00041 -0.00013 -0.00032 0.00006 0.00045 0.00027 0.00064 0.00058 0.00073 0.00050 0.00070 0.00085 0.00062 0.00077 0.00092 0.00069 0.00149 0.00140 0.00121 0.00112 0.00081 0.00073 0.00104 0.00088 0.00077 0.00122 0.00105 0.00095 0.00118 0.00101 0.00090 -0.00069 -0.00066 -0.00093 -0.00090 -0.00113 -0.00111 0.00039 0.00060 0.00048 0.00047 0.00068 0.00056 0.00079 0.00107 0.00085 0.00076 0.00104 0.00082 2.38752 2.38753 2.93227 2.93297 2.90614 2.10501 2.93308 2.90612 2.10500 2.08498 2.08575 2.08727 2.08577 2.08498 2.08725 2.88141 2.88144 2.08839 2.09196 2.08082 2.08845 2.09192 2.08082 1.98378 1.94268 1.86168 1.97092 1.84620 1.84681 1.98359 1.94281 1.86155 1.97116 1.84625 1.84668 1.90837 1.94471 1.95476 1.87285 1.89629 1.88444 1.94516 1.90838 1.95488 1.87262 1.88418 1.89618 2.12487 2.10376 2.05424 2.12474 2.10382 2.05432 1.94734 1.91971 1.91263 1.86768 1.92118 1.89418 1.94740 1.91973 1.91268 1.86756 1.92103 1.89433 -0.90694 1.34234 -2.93443 1.34206 -2.69185 -0.68543 -2.93456 -0.68528 1.32113 -0.94617 -3.01353 1.15671 3.10248 1.03511 -1.07783 1.09051 -0.97685 -3.08980 0.13374 -3.03487 2.38956 -0.77905 -1.88202 1.23256 -3.01199 -0.94465 1.15818 1.03643 3.10377 -1.07658 -0.97554 1.09181 -3.08855 0.13479 -3.03352 2.39066 -0.77764 -1.88082 1.23407 2.37725 -1.83608 0.24493 -0.73767 1.33219 -2.86999 2.37523 -1.83819 0.24304 -0.73998 1.32978 -2.87218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000015 0.003834 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 7 8 4 5 7 11 6 8 12 13 14 15 16 17 18 9 10 19 20 21 22 23 24 1.2634 1.2634 1.5518 1.552 1.5379 1.1139 1.552 1.5378 1.1139 1.1033 1.1038 1.1045 1.1038 1.1033 1.1045 1.5247 1.5247 1.1052 1.107 1.1011 1.1052 1.107 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 13 13 14 4 4 4 16 16 17 1 1 3 2 2 4 7 7 7 19 19 20 8 8 8 22 22 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 11 7 11 11 6 8 12 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 4 10 10 19 20 21 20 21 21 22 23 24 23 24 24 113.6702 111.2963 106.6446 112.9421 105.7979 105.8015 113.6598 111.3153 106.642 112.9411 105.7964 105.7971 109.341 111.4257 111.999 107.3128 108.6535 107.9594 111.4464 109.3446 112.004 107.3008 107.9461 108.648 121.7387 120.5443 117.6988 121.7394 120.5495 117.6932 111.5748 109.9911 109.5898 107.0005 110.0769 108.5326 111.5738 109.9937 109.5945 106.9919 110.0685 108.5433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 5 5 11 11 3 3 3 8 8 8 12 12 12 3 3 6 6 12 12 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 8 12 6 8 12 6 8 12 13 14 15 13 14 15 13 14 15 1 9 1 9 1 9 16 17 18 16 17 18 16 17 18 2 10 2 10 2 10 19 20 21 19 20 21 22 23 24 22 23 -51.9767 76.9082 -168.1544 76.9019 -154.2133 -39.2758 -168.1636 -39.2788 75.6587 -54.245 -172.7045 66.2457 177.7187 59.2592 -61.7905 62.4374 -56.0221 -177.0718 7.5775 -173.9654 136.8424 -44.7005 -107.8784 70.5787 -172.6343 -54.1746 66.3149 59.3129 177.7727 -61.7378 -55.9616 62.4981 -177.0124 7.762 -173.7699 137.0281 -44.5038 -107.6978 70.7703 136.1838 -105.234 14.0061 -42.2926 76.2895 -164.4703 136.0458 -105.3817 13.8762 -42.4414 76.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 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24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|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 1.13244 0.85923 0.97384 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-0.0021 -1.4250 0.0166 1.4251 -60.8974 -57.5528 -68.8890 -0.1414 -12.0707 -0.1025 1.5490 4.8936 -6.4426 -0.1414 -12.0707 -0.1025 -0.6755 38.0250 1.0105 -0.1216 4.7901 0.3295 -0.1084 16.5312 0.3783 2.3127 -1447.4751 -319.6325 -464.3305 0.4505 -43.1960 1.1733 -1.1921 -31.4679 -1.1418 -293.6560 -360.2569 -131.6265 -0.7150 3.9408 -0.0689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834022 0.000000 2.450602 2.796445 0.000000 2.795768 2.450595 1.551822 0.000000 3.649554 3.279569 1.551956 2.598172 0.000000 3.277074 3.650486 2.598036 1.551978 3.062515 0.000000 1.263418 4.221030 1.537868 2.550823 2.575710 3.258972 0.000000 4.220991 1.263432 2.551087 1.537838 3.259519 2.575689 3.863644 0.000000 2.424671 5.244157 2.621017 3.961373 3.041979 4.602293 1.524735 5.140266 0.000000 5.244440 2.424737 3.961326 2.620905 4.601186 3.040288 5.140368 1.524726 6.521188 0.000000 3.047877 2.388204 1.113928 2.153894 2.142593 3.513984 2.130453 2.593986 2.917397 4.097364 0.000000 2.388107 3.046679 2.153858 1.113926 3.514027 2.142589 2.593537 2.130367 4.096447 2.918769 2.551374 0.000000 4.524460 2.728559 2.181766 2.797890 1.103327 3.289955 3.517147 2.917152 4.074692 4.169008 2.476128 3.839757 0.000000 4.068401 3.950974 2.208693 3.552413 1.103754 4.120018 2.846022 4.168921 2.733816 5.586485 2.464554 4.346286 1.777754 0.000000 3.759881 4.092772 2.216480 2.932171 1.104529 2.812371 2.874610 3.807549 3.331670 4.945689 3.088428 3.845431 1.793565 1.786078 0.000000 3.947924 4.069764 3.552444 2.208990 4.120371 1.103776 4.168001 2.846743 5.586963 2.733197 4.346579 2.464484 4.213814 5.193746 3.884496 0.000000 2.725340 4.525059 2.797243 2.181841 3.288909 1.103339 2.916139 3.517182 4.169852 4.073745 3.839280 2.476605 3.821755 4.212045 2.833178 1.777645 0.000000 4.090861 3.761545 2.932619 2.216555 2.813164 1.104519 3.807905 2.874254 4.948424 3.327996 3.845809 3.088439 2.834868 3.885178 2.375558 1.785937 1.793505 0.000000 3.236562 5.037883 2.800188 4.287089 3.095252 5.169782 2.187567 5.202544 1.105159 6.677186 2.698567 4.495205 3.973025 2.517747 3.670408 6.169475 4.933277 5.435791 0.000000 3.056078 5.690722 3.019769 4.345105 2.916474 4.683613 2.168985 5.553206 1.107044 6.903755 3.529522 4.674736 3.992178 2.505289 2.911417 5.728319 4.173794 4.826359 1.778301 0.000000 2.549699 6.126472 3.529557 4.707432 4.118043 5.305369 2.159423 5.956927 1.101120 7.274900 3.778475 4.620066 5.155993 3.827365 4.326553 6.206178 4.731321 5.777751 1.808129 1.792458 0.000000 5.039515 3.236059 4.288185 2.800920 5.169729 3.094002 5.203912 2.187577 6.678369 1.105200 4.497199 2.701046 4.933375 6.169921 5.434129 2.516475 3.973042 3.667234 6.953573 7.131789 7.299268 0.000000 5.688435 3.057072 4.343112 3.018412 4.680285 2.913343 5.551145 2.168990 6.902025 1.107018 4.673901 3.529799 4.171267 5.725518 4.821064 2.504350 3.989413 2.905564 7.128988 7.120896 7.709239 1.778213 0.000000 6.127985 2.549638 4.707988 3.529771 5.304556 4.116449 5.957872 2.159472 7.275450 1.101115 4.621829 3.780298 4.730331 6.206301 5.775155 3.826646 5.155169 4.322757 7.298657 7.711314 8.044365 1.808064 1.792554 0.000000 2.1790208 0.7921790 0.7098710 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= 127 127 127 127 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3774 LenP2D= 13340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.64D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.767886410035 -462.876930254787 -0.109043844752 -462.994358213504 -0.117427958717 -462.412050201668 0.582308011835 -463.018220749823 -0.606170548154 -463.076726550284 -0.058505800461 -463.077297037562 -0.000570487278 -463.077324457701 -0.000027420140 -463.077326354250 -0.000001896548 -463.077371873662 -0.000045519413 -463.077372012564 -0.000000138901 -463.077371970237 0.000000042326 -463.077372042774 -0.000000072537 -463.077372045162 -0.000000002388 -463.077372045204 -0.000000000042 -463.077372045203 0.000000000001 -463.077372045 16 4.614016335740e+02 -2.193357185203e+03 7.124357390634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.11429008e-04 -5.60633746e-01 6.53964617e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008401984 0.019889906 -0.073633876 0.008464208 0.021578128 0.073143721 0.003991141 -0.011024600 -0.000153593 -0.004049397 -0.011069452 0.000442219 0.006917606 0.010754496 0.010460123 -0.006882691 0.010508917 -0.010679952 0.009038845 -0.021955244 0.065286078 -0.009097446 -0.023449613 -0.064736948 -0.017610003 -0.002032709 0.003147551 0.017607628 -0.002162027 -0.003107715 -0.003182939 0.005753245 -0.003693330 0.003200676 0.005830194 0.003565954 -0.001783602 -0.001520687 -0.000403303 -0.005965062 -0.000609658 0.003779924 -0.002795882 0.003488543 -0.004112569 0.005966654 -0.000686504 -0.003806477 0.001783553 -0.001512125 0.000426864 0.002814145 0.003567918 0.003999565 0.004247790 -0.005172002 0.001709281 0.002004647 0.001487935 0.005654387 -0.000375038 0.001050818 -0.002804889 -0.004265232 -0.005196389 -0.001586528 -0.002006454 0.001366377 -0.005676445 0.000378838 0.001114534 0.002779960 0.073633876 0.018021714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.091947170264 -463.091994342339 -0.000047172075 -463.091994639768 -0.000000297429 -463.091994762040 -0.000000122272 -463.091994861188 -0.000000099149 -463.091994874117 -0.000000012929 -463.091994874268 -0.000000000150 -463.091994874262 0.000000000006 -463.091994874277 -0.000000000015 -463.091994874 9 4.607604862367e+02 -2.176854430300e+03 7.045969980286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.758419 -18.758404 -9.992691 -9.992680 -9.916897 -9.916821 -9.902366 -9.902349 -9.894610 -9.894551 -0.954090 -0.952518 -0.750129 -0.701013 -0.671461 -0.648582 -0.603255 -0.564658 -0.480859 -0.459956 -0.434670 -0.433125 -0.405359 -0.397878 -0.387042 -0.379746 -0.376094 -0.360300 -0.353421 -0.347850 -0.343376 -0.332799 -0.319374 -0.318296 -0.303825 -0.291736 -0.289702 -0.204492 -0.200696 -0.067769 -0.064985 0.070281 0.086725 0.087024 0.102428 0.113934 0.120777 0.129909 0.130727 0.137343 0.144919 0.152668 0.153317 0.156433 0.160142 0.167299 0.183795 0.199649 0.201956 0.226542 0.236925 0.238695 0.247803 0.261127 0.263853 0.266587 0.278617 0.285114 0.300087 0.324567 0.341187 0.362319 0.364679 0.392670 0.392802 0.415008 0.423187 0.438748 0.457626 0.458214 0.482943 0.490492 0.500155 0.510991 0.520271 0.540551 0.599307 0.628141 0.665777 0.682506 0.742337 0.781100 0.795750 0.834201 0.848428 0.879245 0.883623 0.891604 0.966304 0.973026 1.029956 1.050506 1.057285 1.072629 1.076751 1.091647 1.102718 1.112747 1.116194 1.144584 1.168056 1.259867 1.284015 1.289746 1.316667 1.419874 1.648855 1.667748 22.389743 22.450782 22.573964 22.612879 22.618614 22.633030 22.640587 22.693549 41.530590 41.531766 29.117126 29.117127 15.957166 15.957322 15.957940 15.956200 15.954631 15.954729 15.956684 15.956925 2.612400 2.645948 1.461772 1.446201 1.431256 1.452517 1.364776 1.500586 1.605068 1.291543 1.002492 1.470656 1.242673 1.120375 1.297523 1.366091 1.501844 1.281153 1.285480 1.204643 1.083283 1.524567 1.596876 1.428894 1.665015 1.534217 1.480711 2.224849 2.370982 2.029222 2.035254 1.110646 1.128644 1.031137 1.039279 1.338523 1.043071 0.954093 1.052121 1.224273 1.165184 0.946618 1.296194 1.113506 1.110302 1.255427 1.280174 1.168250 1.329836 1.769794 1.346604 1.449565 1.208674 1.750509 1.307586 1.382513 1.359747 1.460393 1.603265 1.613435 1.606341 1.815344 2.399289 1.960288 2.174713 2.110948 2.404836 2.089103 1.374012 2.267895 2.481521 2.363430 2.969488 1.873946 2.293456 1.763970 2.293512 2.326223 2.275627 2.295699 2.691583 2.591170 2.188973 2.807969 2.872222 3.017661 2.976294 2.800603 2.963282 2.988121 2.913479 2.931225 2.660375 2.745936 2.712392 2.655182 2.722585 2.625308 2.604519 2.603513 2.621866 2.608105 2.691756 2.703858 2.721268 3.126870 5.140549 4.984803 57.418022 57.412035 57.402354 57.394041 57.385098 57.393340 57.389099 57.386151 105.845416 105.845231 4.607604862367D+02 PT1912.200S 2017-10-10T12:42:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.177896 -0.177894 -0.130526 -0.130689 -0.766374 -0.766335 0.195906 0.195929 -0.813529 -0.813518 0.219889 0.219901 0.287169 0.210543 0.233928 0.210536 0.287182 0.233931 0.243224 0.243875 0.253828 0.243225 0.243866 0.253828 0.00000 -9.91682 -9.90237 -9.90235 -9.89461 -9.89455 -0.95409 -0.95252 -0.75013 -0.70101 -0.67146 -0.64858 -0.60326 -0.56466 -0.48086 -0.45996 -0.43467 -0.43313 -0.40536 -0.39788 -0.38704 -0.37975 -0.37609 -0.36030 -0.35342 -0.34785 -0.34338 -0.33280 -0.31937 -0.31830 -0.30382 -0.29174 -0.28970 -0.20449 -0.20070 -0.06777 -0.06499 0.07028 0.08672 0.08702 0.10243 0.11393 0.12078 0.12991 0.13073 0.13734 0.14492 0.15267 0.15332 0.15643 0.16014 0.16730 0.18380 0.19965 0.20196 0.22654 0.23693 0.23869 0.24780 0.26113 0.26385 0.26659 0.27862 0.28511 0.30009 0.32457 0.34119 0.36232 0.36468 0.39267 0.39280 0.41501 0.42319 0.43875 0.45763 0.45821 0.48294 0.49049 0.50016 0.51099 0.52027 0.54055 0.59931 0.62814 0.66578 0.68251 0.74234 0.78110 0.79575 0.83420 0.84843 0.87925 0.88362 0.89160 0.96630 0.97303 1.02996 1.05051 1.05729 1.07263 1.07675 1.09165 1.10272 1.11275 1.11619 1.14458 1.16806 1.25987 1.28402 1.28975 1.31667 1.41987 1.64886 1.66775 22.38974 22.45078 22.57396 22.61288 22.61861 22.63303 22.64059 22.69355 41.53059 41.53177 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 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 -18.75842 -18.75840 -9.99269 -9.99268 -9.91690 -9.91682 -9.90237 -9.90235 -9.89461 -9.89455 -0.95409 -0.95252 -0.75013 -0.70101 -0.67146 -0.64858 -0.60326 -0.56466 -0.48086 -0.45996 -0.43467 -0.43313 -0.40536 -0.39788 -0.38704 -0.37975 -0.37609 -0.36030 -0.35342 -0.34785 -0.34338 -0.33280 -0.31937 -0.31830 -0.30382 -0.29174 -0.28970 -0.20449 -0.20070 -0.06777 -0.06499 0.07028 0.08672 0.08702 0.10243 0.11393 0.12078 0.12991 0.13073 0.13734 0.14492 0.15267 0.15332 0.15643 0.16014 0.16730 0.18380 0.19965 0.20196 0.22654 0.23693 0.23869 0.24780 0.26113 0.26385 0.26659 0.27862 0.28511 0.30009 0.32457 0.34119 0.36232 0.36468 0.39267 0.39280 0.41501 0.42319 0.43875 0.45763 0.45821 0.48294 0.49049 0.50016 0.51099 0.52027 0.54055 0.59931 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|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 1.13255 0.85915 0.97635 0.86813 1.34749 0.96421 1.05387 0.44630 0.34527 0.22731 1.13255 0.85915 0.97636 0.86811 1.34736 0.96284 1.05536 0.44631 0.34738 0.22523 1.17431 0.81405 0.72234 0.61207 0.85178 0.88840 0.89089 0.04015 0.11202 0.03577 1.17431 0.81405 0.72234 0.61203 0.85189 0.89006 0.88911 0.03994 0.11650 0.03133 1.17423 0.81433 0.72178 0.71979 0.93593 0.87073 0.90360 0.24946 0.15877 0.20731 1.17423 0.81433 0.72177 0.71981 0.93594 0.87275 0.90156 0.24960 0.16152 0.20461 1.17473 0.81385 0.79573 0.36449 0.93136 0.65100 0.83701 0.05324 0.16447 0.02202 1.17473 0.81385 0.79572 0.36457 0.93126 0.64789 0.84021 0.05322 0.16597 0.02064 1.17420 0.81427 0.72651 0.71947 0.88754 0.92613 0.92359 0.17461 0.21940 0.21808 1.17420 0.81427 0.72651 0.71947 0.88750 0.92565 0.92410 0.17458 0.21885 0.21866 0.50246 0.22756 0.50245 0.22760 0.50895 0.23685 0.51283 0.26134 0.51189 0.26408 0.51283 0.26137 0.50894 0.23672 0.51190 0.26421 0.50612 0.25526 0.50280 0.25441 0.50550 0.23982 0.50610 0.25525 0.50282 0.25437 0.50551 0.23982 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.220630 -0.220639 -0.141787 -0.141563 -0.755940 -0.756127 0.192101 0.191934 -0.783807 -0.783793 0.269980 0.269949 0.254199 0.225828 0.224030 0.225802 0.254344 0.223895 0.238613 0.242796 0.254684 0.238651 0.242813 0.254667 0.00000 3.81460806e-04 7.25308285e-01 -9.58175227e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 1.8435 -0.0244 1.8437 -57.4951 -63.2721 -68.9369 -0.1548 -12.1867 -0.0668 5.7396 -0.0374 -5.7022 -0.1548 -12.1867 -0.0668 -0.5529 81.7161 0.2016 0.1758 30.3996 0.0064 -0.4279 36.3576 0.3244 15.4569 -1480.8651 -362.6477 -481.4204 0.8000 -15.3924 0.7281 -1.7242 -12.5349 -1.1888 -321.3017 -371.4083 -150.5379 -0.7439 -9.5554 0.2565 0 -463.0919949 7.014E-9 2.501E-5 4.2672405,-0.0278183,-4.2394222,-0.1151214,-9.0605306,-0.0496993 C01 [X(C8H14O2)] 0.0003815 0.7253083 -0.0095818 @ -0.000016718 -0.000007716 0.000022158 0.000004818 0.000005017 -0.000028551 0.000072232 -0.000077189 -0.000062541 -0.000069959 -0.000046533 0.000057598 -0.000034777 0.000014515 0.000021622 0.000021299 0.000019612 -0.000033047 0.000013888 0.000021517 -0.000034455 -0.000008609 0.000013632 0.000046949 -0.000023129 0.000018613 0.000021869 0.000030098 -0.000004408 -0.000029908 -0.000007875 0.000024579 0.000029568 0.000010978 0.000019863 -0.000021595 -0.000005740 0.000009011 0.000003447 0.000024940 -0.000006715 0.000004558 0.000012269 0.000004842 -0.000007137 -0.000034845 -0.000000526 -0.000004667 0.000010977 0.000004393 -0.000000441 -0.000008802 0.000006693 0.000001304 0.000002489 0.000000192 -0.000016343 0.000000151 -0.000011675 -0.000012569 0.000002501 0.000001874 0.000001947 0.000004076 0.000001448 0.000021510 0.000002599 -0.000011570 0.000017339 -0.000002860 0.000000528 0.000001385 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000185663 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4938.inp" -scrdir="/scratch/" chk=000185663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000043 0.009554 0.002551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.828539e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.4049434570 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834023 0.000000 2.450601 2.796446 0.000000 2.795769 2.450595 1.551822 0.000000 3.649554 3.279569 1.551956 2.598171 0.000000 3.277075 3.650486 2.598035 1.551978 3.062515 0.000000 1.263418 4.221030 1.537867 2.550823 2.575710 3.258972 0.000000 4.220991 1.263432 2.551087 1.537838 3.259518 2.575688 3.863644 0.000000 2.424671 5.244157 2.621017 3.961374 3.041979 4.602294 1.524735 5.140267 0.000000 5.244440 2.424737 3.961326 2.620905 4.601185 3.040288 5.140368 1.524726 6.521188 0.000000 3.047878 2.388204 1.113928 2.153894 2.142592 3.513984 2.130453 2.593987 2.917397 4.097364 0.000000 2.388107 3.046679 2.153857 1.113926 3.514026 2.142588 2.593536 2.130367 4.096447 2.918769 2.551374 0.000000 4.524461 2.728559 2.181767 2.797890 1.103327 3.289954 3.517147 2.917152 4.074692 4.169007 2.476128 3.839757 0.000000 4.068402 3.950974 2.208693 3.552413 1.103755 4.120018 2.846022 4.168921 2.733816 5.586484 2.464554 4.346286 1.777754 0.000000 3.759882 4.092772 2.216481 2.932172 1.104529 2.812371 2.874611 3.807549 3.331670 4.945689 3.088428 3.845431 1.793565 1.786078 0.000000 3.947924 4.069765 3.552445 2.208991 4.120371 1.103776 4.168002 2.846744 5.586964 2.733197 4.346580 2.464484 4.213814 5.193747 3.884496 0.000000 2.725340 4.525060 2.797243 2.181842 3.288909 1.103340 2.916139 3.517182 4.169852 4.073746 3.839280 2.476605 3.821755 4.212045 2.833178 1.777646 0.000000 4.090861 3.761545 2.932619 2.216555 2.813163 1.104519 3.807905 2.874254 4.948424 3.327997 3.845809 3.088439 2.834868 3.885178 2.375558 1.785937 1.793505 0.000000 3.236562 5.037883 2.800188 4.287089 3.095252 5.169783 2.187567 5.202545 1.105158 6.677186 2.698567 4.495205 3.973026 2.517747 3.670408 6.169476 4.933277 5.435791 0.000000 3.056078 5.690722 3.019769 4.345105 2.916474 4.683613 2.168985 5.553206 1.107044 6.903755 3.529521 4.674735 3.992178 2.505289 2.911417 5.728319 4.173794 4.826358 1.778300 0.000000 2.549698 6.126472 3.529556 4.707432 4.118043 5.305369 2.159422 5.956927 1.101120 7.274899 3.778475 4.620065 5.155993 3.827365 4.326553 6.206178 4.731321 5.777751 1.808129 1.792459 0.000000 5.039515 3.236059 4.288185 2.800920 5.169728 3.094002 5.203912 2.187577 6.678369 1.105199 4.497200 2.701047 4.933375 6.169921 5.434129 2.516476 3.973043 3.667234 6.953573 7.131789 7.299268 0.000000 5.688435 3.057072 4.343112 3.018412 4.680285 2.913343 5.551146 2.168990 6.902025 1.107018 4.673902 3.529799 4.171267 5.725519 4.821064 2.504350 3.989414 2.905565 7.128989 7.120896 7.709239 1.778213 0.000000 6.127985 2.549638 4.707988 3.529771 5.304556 4.116448 5.957872 2.159473 7.275451 1.101116 4.621830 3.780299 4.730331 6.206301 5.775156 3.826646 5.155170 4.322757 7.298658 7.711314 8.044365 1.808065 1.792554 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.1,10.1/rA:24O1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1790208 0.7921790 0.7098709 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= 3916 NPrTT= 19558 LenC2= 3774 LenP2D= 13340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.64D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.785011263890 -462.887138603616 -0.102127339726 -462.979980875656 -0.092842272039 -462.442051358138 0.537929517517 -463.044798156259 -0.602746798120 -463.087889489738 -0.043091333479 -463.091763725587 -0.003874235849 -463.091795896029 -0.000032170442 -463.091799949714 -0.000004053685 -463.091994216645 -0.000194266931 -463.091994294379 -0.000000077734 -463.091994311877 -0.000000017497 -463.091994413164 -0.000000101287 -463.091994420128 -0.000000006964 -463.091994420144 -0.000000000016 -463.091994420254 -0.000000000111 -463.091994420252 0.000000000003 -463.091994420 17 4.607604901806e+02 -2.176854426454e+03 7.045969983965e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35172307. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.31D+02 4.82D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 7.20D+01 1.58D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 8.68D-02 3.38D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 3.51D-05 5.85D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 8.95D-10 3.42D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.73D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.002 3.442 91.750 0.006 -0.002 73.236 142.193 -1.193 186.192 0.010 -0.010 120.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.700S 2017-10-10T12:45:34.000+02:00 -18.75842 -18.75840 -9.99269 -9.99268 -9.91690 -9.91682 -9.90237 -9.90235 -9.89461 -9.89455 -0.95409 -0.95252 -0.75013 -0.70101 -0.67146 -0.64858 -0.60326 -0.56466 -0.48086 -0.45996 -0.43467 -0.43313 -0.40536 -0.39788 -0.38704 -0.37975 -0.37609 -0.36030 -0.35342 -0.34785 -0.34338 -0.33280 -0.31937 -0.31830 -0.30382 -0.29174 -0.28970 -0.20449 -0.20070 -0.06777 -0.06499 0.07028 0.08673 0.08702 0.10243 0.11394 0.12078 0.12991 0.13073 0.13734 0.14492 0.15267 0.15332 0.15643 0.16014 0.16730 0.18380 0.19965 0.20195 0.22654 0.23693 0.23870 0.24780 0.26113 0.26385 0.26659 0.27862 0.28511 0.30008 0.32457 0.34119 0.36232 0.36468 0.39267 0.39280 0.41501 0.42319 0.43875 0.45762 0.45821 0.48294 0.49049 0.50016 0.51099 0.52027 0.54055 0.59932 0.62814 0.66578 0.68251 0.74234 0.78110 0.79575 0.83420 0.84843 0.87924 0.88362 0.89160 0.96631 0.97302 1.02996 1.05051 1.05728 1.07263 1.07675 1.09165 1.10272 1.11274 1.11619 1.14458 1.16806 1.25987 1.28402 1.28974 1.31667 1.41988 1.64886 1.66775 22.38974 22.45078 22.57396 22.61288 22.61862 22.63303 22.64059 22.69355 41.53059 41.53177 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.220626 -0.220637 -0.141782 -0.141401 -0.755971 -0.756196 0.192061 0.191871 -0.783780 -0.783759 0.269975 0.269920 0.254209 0.225826 0.224041 0.225803 0.254354 0.223907 0.238603 0.242790 0.254682 0.238641 0.242808 0.254663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.220626 -0.220637 0.128193 0.128518 -0.051896 -0.052132 0.192061 0.191871 -0.047706 -0.047647 0.00000 -5.28900127e-04 2.93217387e-04 7.25391572e-01 1.05002237e+02 3.44211949e+00 9.17502746e+01 5.81252644e-03 -2.25415135e-03 7.32355002e+01 -13.6879 -4.7563 0.0004 0.0007 0.0009 6.1754 44.4535 55.4564 68.9635 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 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 44.4534 55.3653 68.9630 145.1992 151.7081 156.4714 193.6156 214.4304 249.7712 285.6606 289.0554 319.1314 337.1369 406.9993 495.2486 522.4863 538.2754 593.7698 633.3506 748.2650 755.9205 870.8844 945.3801 950.2555 959.8717 963.8858 988.6201 1001.3661 1072.1517 1079.8422 1117.6945 1165.8990 1191.1596 1201.6340 1258.8290 1263.7943 1313.6282 1322.5799 1369.7089 1369.7842 1387.7051 1390.9123 1442.7786 1443.0793 1452.9524 1454.4188 1475.1180 1484.5054 1492.3937 1492.7697 1610.3717 1614.3927 2940.3538 2943.7740 2983.6299 2983.7029 2990.7237 2993.6535 3068.5175 3068.6123 3083.3671 3088.6510 3093.5842 3094.6732 3120.3929 3120.4213 4.4094 3.6800 3.5705 1.3398 1.0478 2.0641 2.8229 1.1902 1.9908 1.5888 1.9828 2.6588 3.4763 3.0714 2.6616 4.7462 3.1728 3.1596 2.3692 3.2613 2.6700 2.1761 1.3482 1.3367 1.6712 1.5479 2.1514 1.4582 1.6735 2.0466 2.4145 2.9813 2.0337 1.4191 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