Gaussian 09 GINC-KIMIK2033 CBGUSER 000283841 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31000.inp" -scrdir="/scratch/" chk=000283841.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 000283841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 20 11 4 10 16 5 7 6 12 8 11 9 13 9 14 15 17 18 19 1.38 0.9951 1.2107 1.4174 1.4823 1.0224 1.4136 1.4133 1.3976 1.0915 1.4001 1.4844 1.3937 1.0877 1.3986 1.0907 1.0907 1.1022 1.1031 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 10 3 3 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 3 3 3 17 17 18 1 1 2 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 10 10 10 11 11 11 20 10 16 16 5 7 7 6 12 12 8 11 11 9 13 13 9 14 14 8 15 15 17 18 19 18 19 19 2 6 6 112.0337 118.4734 114.4034 112.171 118.2722 122.1779 119.3397 119.4556 120.9806 119.5602 121.2576 117.5272 121.2144 120.0311 120.3041 119.6598 119.0054 120.079 120.9155 120.9071 119.5753 119.5176 113.9182 109.0992 109.851 108.4745 108.3177 106.9414 118.8463 111.6952 129.4584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 16 16 4 4 4 16 16 16 3 3 7 7 3 3 5 5 4 4 12 12 5 5 11 11 5 5 8 8 4 4 13 13 6 6 14 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 4 4 4 4 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 2 6 5 7 5 7 17 18 19 17 18 19 6 12 6 12 9 13 9 13 8 11 8 11 9 14 9 14 1 2 1 2 8 15 8 15 7 15 7 15 0.2603 -179.8435 158.4792 -26.8272 22.6324 -162.674 -56.2758 -177.6362 65.4364 80.489 -40.8714 -157.7987 174.1604 -5.1444 -0.6879 -179.9926 -173.9857 5.2007 0.6531 179.8395 0.4113 -179.9074 179.726 -0.5927 -0.0877 179.9978 -179.7573 0.3282 177.0154 -3.1023 -3.3031 176.5791 -0.3346 179.6497 -179.5263 0.458 0.0478 -179.9365 179.9616 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3362 LenP2D= 12002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.04D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00466 0.00962 0.01286 0.01755 0.01884 0.01921 0.01957 0.02002 0.02072 0.02087 0.02099 0.02120 0.02141 0.06008 0.06962 0.07188 0.15047 0.15689 0.15972 0.16001 0.16003 0.16004 0.16065 0.16163 0.16568 0.21979 0.22147 0.22985 0.23721 0.24237 0.24955 0.25641 0.26425 0.33076 0.33341 0.33456 0.33713 0.34667 0.34717 0.34759 0.35175 0.36303 0.40874 0.41506 0.44038 0.44210 0.44716 0.45682 0.46174 0.47433 0.49251 0.53330 0.93972 RFO step: Lambda=-2.24436511D-08. 1 2 0.00054967 0.00000042 0.00000037 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65775 1.87969 2.37507 2.63443 2.75878 1.92364 2.69130 2.70018 2.66912 2.07267 2.68542 2.80937 2.66769 2.06813 2.66366 2.06387 2.07084 2.09651 2.08307 2.09651 1.88992 2.16063 2.05418 2.06838 2.09270 2.12571 2.06478 2.10556 2.11035 2.06727 2.10950 2.04708 2.12661 2.10083 2.09612 2.08624 2.06795 2.09183 2.12340 2.11775 2.07711 2.08833 1.95422 1.90596 1.95411 1.88186 1.88298 1.88196 2.11168 1.96981 2.20170 0.00039 -3.14129 -3.13963 0.00177 -0.00019 3.14121 -1.06032 3.13999 1.05706 2.08344 0.00056 -2.08237 -3.14139 0.00000 0.00039 -3.14141 3.14137 -0.00035 -0.00042 3.14105 -0.00007 3.14127 -3.14147 -0.00013 -0.00022 -3.14154 -3.14155 0.00031 -3.14119 0.00031 0.00014 -3.14154 0.00013 3.14151 -3.14134 0.00005 0.00019 -3.14119 3.14151 0.00013 -0.00005 -0.00001 -0.00003 -0.00005 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 0.00004 -0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00009 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00007 -0.00009 0.00004 0.00003 0.00004 -0.00007 0.00006 0.00001 -0.00001 0.00001 -0.00076 -0.00067 0.00076 0.00085 0.00020 0.00017 0.00022 -0.00133 -0.00136 -0.00131 0.00011 0.00011 0.00003 0.00003 -0.00010 -0.00012 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00004 0.00000 -0.00008 -0.00001 -0.00005 -0.00011 -0.00004 -0.00009 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00009 0.00003 -0.00002 -0.00001 -0.00012 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00075 -0.00048 0.00007 0.00033 0.00072 0.00068 0.00075 -0.00009 -0.00014 -0.00007 0.00005 0.00003 -0.00021 -0.00023 -0.00006 -0.00005 0.00020 0.00021 0.00004 0.00011 0.00006 0.00013 0.00013 -0.00004 0.00006 -0.00011 0.00007 0.00003 0.00014 0.00010 -0.00003 -0.00004 -0.00004 -0.00005 -0.00014 -0.00013 0.00004 0.00005 -0.00007 -0.00001 0.00004 -0.00007 -0.00006 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00013 0.00000 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00009 -0.00003 0.00007 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00002 -0.00005 0.00002 0.00002 -0.00008 -0.00006 0.00004 0.00002 0.00001 0.00000 -0.00151 -0.00115 0.00082 0.00118 0.00093 0.00085 0.00097 -0.00142 -0.00150 -0.00138 0.00016 0.00015 -0.00018 -0.00020 -0.00017 -0.00017 0.00018 0.00018 0.00003 0.00007 0.00005 0.00009 0.00012 -0.00006 0.00007 -0.00011 0.00004 0.00003 0.00009 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00011 -0.00013 0.00007 0.00005 2.65768 1.87969 2.37511 2.63436 2.75872 1.92360 2.69132 2.70017 2.66909 2.07266 2.68543 2.80924 2.66769 2.06811 2.66361 2.06387 2.07083 2.09652 2.08308 2.09649 1.88983 2.16060 2.05424 2.06834 2.09269 2.12571 2.06479 2.10554 2.11037 2.06728 2.10952 2.04714 2.12653 2.10084 2.09612 2.08623 2.06796 2.09181 2.12342 2.11774 2.07710 2.08835 1.95429 1.90598 1.95406 1.88188 1.88300 1.88188 2.11162 1.96985 2.20171 0.00040 -3.14129 -3.14114 0.00062 0.00064 -3.14079 -1.05940 3.14084 1.05803 2.08202 -0.00094 -2.08375 -3.14123 0.00015 0.00021 3.14158 3.14120 -0.00052 -0.00023 3.14124 -0.00004 3.14134 -3.14142 -0.00004 -0.00010 3.14158 -3.14147 0.00021 -3.14115 0.00033 0.00023 -3.14147 0.00009 3.14150 -3.14138 0.00003 0.00008 -3.14133 3.14158 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.001950 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.695257e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 20 11 4 10 16 5 7 6 12 8 11 9 13 9 14 15 17 18 19 1.4064 0.9947 1.2568 1.3941 1.4599 1.0179 1.4242 1.4289 1.4124 1.0968 1.4211 1.4867 1.4117 1.0944 1.4095 1.0922 1.0958 1.1094 1.1023 1.1094 -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|-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 11 4 4 10 3 3 5 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 3 3 3 17 17 18 1 1 2 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 10 10 10 11 11 11 20 10 16 16 5 7 7 6 12 12 8 11 11 9 13 13 9 14 14 8 15 15 17 18 19 18 19 19 2 6 6 108.2845 123.7951 117.6956 118.5092 119.9028 121.794 118.3032 120.6397 120.9142 118.446 120.8655 117.289 121.8455 120.3687 120.0985 119.5328 118.4849 119.8531 121.662 121.338 119.0094 119.6526 111.9688 109.2034 111.9625 107.8228 107.8867 107.8286 120.9903 112.8619 126.1479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 16 16 4 4 4 16 16 16 3 3 7 7 3 3 5 5 4 4 12 12 5 5 11 11 5 5 8 8 4 4 13 13 6 6 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 4 4 4 4 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 2 6 5 7 5 7 17 18 19 17 18 19 6 12 6 12 9 13 9 13 8 11 8 11 9 14 9 14 1 2 1 2 8 15 8 15 7 15 7 0.0223 -179.9827 -179.8875 0.1014 -0.0108 -180.0218 -60.752 179.9082 60.565 119.3722 0.0324 -119.3108 -179.9885 0.0001 0.0221 180.0107 179.987 -0.0202 -0.0239 179.969 -0.0041 179.9814 -179.9929 -0.0075 -0.0125 180.0028 -179.9973 0.018 -179.9772 0.0175 0.0081 -179.9971 0.0076 179.9955 -179.9853 0.0026 0.0107 -179.9771 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.232110 0.000000 6.050372 5.202698 0.000000 4.798510 4.327426 1.417386 0.000000 3.650581 2.916359 2.430103 1.413620 0.000000 2.371165 2.440027 3.707741 2.427935 1.397645 0.000000 4.976858 5.118215 2.477945 1.413349 2.440040 2.793511 0.000000 2.722436 3.663276 4.232921 2.819517 2.438147 1.400126 2.429160 0.000000 4.120740 4.844920 3.739824 2.431367 2.803654 2.411521 1.393689 1.398589 0.000000 7.276336 6.586854 1.482295 2.491881 3.751064 4.906641 2.936427 5.152908 4.323310 0.000000 1.379977 1.210714 4.891890 3.769703 2.464694 1.484439 4.277556 2.513591 3.784488 6.197707 0.000000 4.000348 2.611314 2.666964 2.185874 1.091466 2.156355 3.437659 3.419945 3.894962 4.084525 2.647751 0.000000 6.034340 6.190662 2.731188 2.175330 3.429730 3.881139 1.087701 3.409679 2.150759 2.626310 5.365239 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0.21708 0.53498 -0.14129 0.31332 0.07478 0.01563 -0.02445 0.01445 0.09382 0.03832 -0.06169 0.20926 0.07898 0.35193 0.16782 0.36760 0.45279 0.33024 -1.33024 -1.11266 0.44014 -0.18922 0.19032 -0.01548 0.73814 0.59456 0.08887 -0.26552 0.38253 -0.25370 -0.69110 0.31611 -0.20575 0.01837 0.18396 0.12202 -0.04880 -0.15604 -0.32266 -0.02746 0.06671 0.00373 0.00604 -0.06106 -0.01875 0.02834 -0.01816 -0.00656 -0.00776 -0.00201 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13229 0.85946 0.94783 0.88025 0.99384 1.20648 1.26864 0.21313 0.42184 0.52203 1.13244 0.85924 0.97109 0.83724 1.28884 1.09800 1.02706 0.42679 0.22139 0.36954 1.15924 0.83107 0.82480 0.77547 0.92551 0.95228 1.19837 0.08541 0.15681 0.48478 1.17442 0.81406 0.76993 0.30827 0.88038 0.90693 0.78385 -0.12913 -0.15435 0.19188 1.17429 0.81400 0.74440 0.58296 0.91095 0.94709 0.78665 0.13406 0.22081 0.24024 1.17431 0.81395 0.75739 0.41162 0.89127 0.93617 0.80477 -0.08393 -0.21976 0.23443 1.17431 0.81411 0.75093 0.51271 0.94702 0.90503 0.79162 0.14206 0.04723 0.26360 1.17433 0.81406 0.74993 0.55158 0.94767 0.91960 0.76754 0.11621 0.09323 0.23187 1.17438 0.81409 0.75487 0.51987 0.92316 0.94590 0.75223 -0.06198 0.14593 0.24401 1.17426 0.81442 0.73300 0.70192 0.80605 0.94358 0.93541 0.10986 0.22320 0.20965 1.17457 0.81383 0.80972 0.19522 0.89398 0.84829 0.73512 0.13431 0.11536 0.16806 0.51249 0.22404 0.51893 0.24330 0.51258 0.20996 0.51838 0.25234 0.50296 0.21492 0.51337 0.26024 0.51218 0.25856 0.51310 0.25344 0.47099 0.14828 2.5676 0.6594 -0.8516 2.7844 -48.6358 -62.6334 -68.2588 -6.1667 -2.6274 1.0297 11.2068 -2.7907 -8.4161 -6.1667 -2.6274 1.0297 -30.4424 11.7781 1.1258 22.8234 2.6521 -5.4073 -11.4115 -1.8898 -0.6698 4.4382 -1564.9985 -540.8061 -81.2774 -31.3594 -5.0057 -38.5668 3.0978 8.4043 5.2298 -453.9296 -362.8346 -122.2732 10.5120 1.0546 10.8639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319034 0.000000 6.115270 5.165103 0.000000 4.875414 4.309504 1.394080 0.000000 3.700583 2.885624 2.439532 1.424176 0.000000 2.410975 2.448282 3.732881 2.464466 1.412437 0.000000 5.055217 5.125533 2.466603 1.428873 2.449422 2.821816 0.000000 2.784275 3.715491 4.261272 2.867295 2.464514 1.421061 2.459559 0.000000 4.193487 4.879017 3.748506 2.464563 2.818050 2.432459 1.411681 1.409547 0.000000 7.392160 6.606044 1.459884 2.517692 3.807269 4.981580 2.958929 5.226165 4.370304 0.000000 1.406419 1.256831 4.914278 3.799533 2.475996 1.486655 4.307558 2.541443 3.813160 6.271994 0.000000 4.026364 2.532594 2.695962 2.199158 1.096811 2.161900 3.455262 3.444874 3.914436 4.155376 2.640699 0.000000 6.119961 6.201538 2.722626 2.192676 3.446962 3.916120 1.094407 3.442955 2.171094 2.627574 5.401964 4.372415 0.000000 2.427409 4.023342 5.353239 3.959348 3.449123 2.181129 3.455696 1.092151 2.189918 6.298040 2.767176 4.335153 4.351601 0.000000 4.845043 5.845819 4.629370 3.450524 3.913844 3.429283 2.166595 2.171654 1.095841 5.008819 4.707284 5.010276 2.482577 2.525083 0.000000 6.262954 4.945344 1.017948 2.073354 2.598648 4.004958 3.367650 4.811459 4.536552 2.141517 4.948433 2.416118 3.731207 5.884022 5.494410 0.000000 7.623528 7.026234 2.138667 2.874073 4.206876 5.245287 2.979027 5.311783 4.328376 1.109425 6.591767 4.676432 2.451122 6.340425 4.830429 2.887013 0.000000 8.212682 7.179769 2.098808 3.403939 4.535681 5.822059 4.035342 6.217236 5.442398 1.102314 7.006950 4.655253 3.724108 7.301852 6.108806 2.312968 1.787327 0.000000 7.621348 7.024011 2.138593 2.872798 4.205002 5.243184 2.977825 5.309859 4.326831 1.109428 6.589554 4.674630 2.450588 6.338410 4.829044 2.886649 1.793799 1.787396 0.000000 0.994691 2.369354 6.865904 5.698770 4.426566 3.260077 5.995135 3.774390 5.182318 8.199440 1.960924 4.554480 7.071427 3.392933 5.837413 6.903484 8.468843 8.961959 8.466546 0.000000 2.4246822 0.6298407 0.5015771 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3354 LenP2D= 11955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.99D-04 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.580068549029 -514.657108729860 -0.077040180832 -514.728723001229 -0.071614271369 -514.212024871756 0.516698129472 -514.750365952069 -0.538341080313 -514.802394465012 -0.052028512943 -514.803988357744 -0.001593892732 -514.804185846253 -0.000197488509 -514.804214471455 -0.000028625202 -514.804217690693 -0.000003219237 -514.804265920876 -0.000048230183 -514.804265954975 -0.000000034098 -514.804266047506 -0.000000092532 -514.804266096772 -0.000000049265 -514.804266107410 -0.000000010638 -514.804266107846 -0.000000000436 -514.804266107869 -0.000000000023 -514.804266107879 -0.000000000010 -514.804266108 18 5.127651900746e+02 -2.346584143787e+03 7.468986322640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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. 1.01016826e+00 2.59433154e-01 -3.35055888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015996333 0.027125368 0.000730236 -0.004092119 -0.072189121 -0.000963409 0.007008925 0.008203768 -0.016354529 0.007918780 -0.016710526 0.009081113 0.004052150 -0.001670427 -0.000261318 -0.009992548 -0.011050565 -0.000986675 0.009536698 -0.001127703 -0.000632048 -0.006803224 0.013998927 0.000007431 -0.003441875 0.009599231 -0.001100784 0.000733131 -0.002359418 0.012301686 0.008114154 0.049088658 0.000399068 -0.000908527 -0.003109993 0.000403360 0.003673341 0.001645453 -0.000125725 -0.001063866 -0.000321507 0.000055364 0.000800879 0.003210792 -0.000220973 -0.003262904 -0.002065967 0.003457311 -0.001391386 0.001803879 -0.005297525 -0.000418046 -0.000358784 0.000239192 0.000785067 -0.000752194 -0.000531523 0.004747702 -0.002959871 -0.000200252 0.072189121 0.013214440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.813845107252 -514.813855590665 -0.000010483414 -514.813854572483 0.000001018183 -514.813855690035 -0.000001117552 -514.813855717857 -0.000000027822 -514.813855720033 -0.000000002176 -514.813855720361 -0.000000000327 -514.813855720394 -0.000000000033 -514.813855720378 0.000000000016 -514.813855720 9 5.123296831376e+02 -2.336014113279e+03 7.419148812881e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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 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 -18.802903 -18.757101 -14.019384 -10.030114 -9.953951 -9.936700 -9.922357 -9.908034 -9.906586 -9.906334 -9.899637 -1.007533 -0.925892 -0.860879 -0.773192 -0.694900 -0.683669 -0.625963 -0.599952 -0.552995 -0.525586 -0.493860 -0.451935 -0.433664 -0.420522 -0.403795 -0.400249 -0.389922 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13236 0.85938 0.95307 0.89303 0.99141 1.18281 1.26985 0.21822 0.41711 0.52121 1.13253 0.85917 0.97458 0.85860 1.29416 1.05502 1.02594 0.44895 0.22941 0.38385 1.15903 0.83133 0.80860 0.72452 0.93604 0.96452 1.23113 0.08958 0.17973 0.49957 1.17442 0.81410 0.76901 0.29613 0.87957 0.90374 0.78313 -0.10933 -0.18309 0.19147 1.17430 0.81403 0.74317 0.58931 0.90131 0.94198 0.78846 0.12898 0.22147 0.24525 1.17435 0.81399 0.75664 0.42673 0.88449 0.92799 0.80087 -0.11028 -0.20751 0.23674 1.17434 0.81414 0.74896 0.53450 0.93802 0.89568 0.79270 0.12956 0.06175 0.27661 1.17435 0.81409 0.74921 0.55975 0.94012 0.91050 0.76883 0.12152 0.09290 0.23947 1.17441 0.81411 0.75475 0.52999 0.91521 0.93959 0.74945 -0.06279 0.14096 0.24619 1.17425 0.81445 0.73217 0.69585 0.79145 0.94426 0.95154 0.09649 0.21701 0.21636 1.17466 0.81385 0.80794 0.24289 0.87754 0.83680 0.72081 0.13133 0.10569 0.18097 0.50977 0.23124 0.51664 0.24397 0.51213 0.21678 0.51609 0.26043 0.49761 0.19870 0.51059 0.25907 0.51224 0.26420 0.51059 0.25911 0.47339 0.14617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.438457 -0.262213 -0.424044 0.480867 -0.548266 0.296011 -0.366260 -0.370748 -0.201868 -0.633813 0.107517 0.258983 0.239388 0.271095 0.223481 0.303687 0.230339 0.223564 0.230302 0.380435 0.00000 1.24584467e+00 1.31164579e-01 -4.73875796e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1666 0.3334 -0.1204 3.1864 -47.5528 -62.5982 -68.3413 -6.9684 -0.6275 0.0580 11.9446 -3.1008 -8.8439 -6.9684 -0.6275 0.0580 -21.1278 9.7907 8.1604 25.9642 -3.1674 1.8561 -8.9613 -2.3755 0.7362 -0.8470 -1588.0556 -551.3775 -81.0423 -30.2141 19.3299 -45.4578 6.9117 36.2685 8.3495 -459.0971 -364.8513 -124.7838 4.8834 13.1988 10.6288 0 -514.8138557 6.249E-9 1.585E-5 8.8805514,-2.3053603,-6.5751911,-5.1808586,-0.4664973,0.0430849 C01 [X(C8H9N1O2)] 1.2458447 0.1311646 -0.0473876 @ 0.000027448 -0.000037002 -0.000000286 0.000005274 0.000019796 0.000004512 -0.000021202 0.000017383 0.000029648 0.000055448 -0.000015534 0.000017848 -0.000028231 -0.000004627 -0.000007226 -0.000004794 -0.000027702 -0.000004467 -0.000003990 0.000012270 -0.000006744 0.000010003 -0.000000825 0.000007164 -0.000016068 -0.000008945 -0.000004923 -0.000046227 0.000001575 -0.000018076 -0.000004938 0.000014817 -0.000003982 0.000006768 0.000002707 -0.000000887 -0.000009663 -0.000000522 -0.000003200 -0.000007883 -0.000006375 -0.000005834 -0.000007737 -0.000003149 -0.000003829 0.000020906 0.000026427 -0.000007593 0.000002330 0.000005484 0.000001678 0.000008470 0.000011140 0.000003235 0.000002644 0.000004397 0.000003104 0.000011440 -0.000011314 -0.000000142 142.09109999999998 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000283841 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31554.inp" -scrdir="/scratch/" chk=000283841-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 000283841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000088 0.000020 0.002921 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.858760e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.9557147878 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319033 0.000000 6.115270 5.165103 0.000000 4.875413 4.309504 1.394081 0.000000 3.700582 2.885624 2.439532 1.424176 0.000000 2.410975 2.448282 3.732881 2.464465 1.412436 0.000000 5.055216 5.125534 2.466604 1.428873 2.449422 2.821816 0.000000 2.784275 3.715491 4.261272 2.867295 2.464514 1.421061 2.459558 0.000000 4.193487 4.879017 3.748507 2.464563 2.818050 2.432459 1.411681 1.409547 0.000000 7.392160 6.606043 1.459883 2.517692 3.807269 4.981579 2.958930 5.226165 4.370304 0.000000 1.406418 1.256831 4.914279 3.799532 2.475996 1.486655 4.307558 2.541443 3.813159 6.271994 0.000000 4.026363 2.532594 2.695962 2.199158 1.096811 2.161899 3.455262 3.444874 3.914436 4.155376 2.640698 0.000000 6.119961 6.201539 2.722627 2.192677 3.446962 3.916120 1.094407 3.442956 2.171095 2.627574 5.401965 4.372416 0.000000 2.427408 4.023342 5.353240 3.959348 3.449122 2.181129 3.455696 1.092151 2.189918 6.298040 2.767176 4.335153 4.351601 0.000000 4.845042 5.845818 4.629371 3.450524 3.913844 3.429283 2.166595 2.171653 1.095841 5.008819 4.707284 5.010276 2.482578 2.525083 0.000000 6.262954 4.945344 1.017948 2.073355 2.598649 4.004958 3.367651 4.811459 4.536552 2.141516 4.948433 2.416118 3.731208 5.884022 5.494411 0.000000 7.623528 7.026234 2.138667 2.874073 4.206877 5.245287 2.979027 5.311783 4.328377 1.109426 6.591767 4.676433 2.451122 6.340425 4.830430 2.887014 0.000000 8.212682 7.179769 2.098808 3.403939 4.535682 5.822058 4.035343 6.217236 5.442398 1.102314 7.006950 4.655254 3.724108 7.301852 6.108806 2.312968 1.787328 0.000000 7.621348 7.024010 2.138593 2.872799 4.205002 5.243184 2.977825 5.309859 4.326831 1.109428 6.589554 4.674630 2.450588 6.338410 4.829045 2.886649 1.793800 1.787396 0.000000 0.994691 2.369353 6.865904 5.698770 4.426566 3.260077 5.995134 3.774389 5.182318 8.199439 1.960924 4.554480 7.071427 3.392933 5.837412 6.903484 8.468843 8.961959 8.466546 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,7,5,6,4,11,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OO1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s3;s1s2s6;s5;s7;s8;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.4246823 0.6298407 0.5015772 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= 3570 NPrTT= 18403 LenC2= 3354 LenP2D= 11955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.99D-04 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.589607632045 -514.662458536483 -0.072850904439 -514.709082985315 -0.046624448831 -514.300071169345 0.409011815970 -514.779204291940 -0.479133122596 -514.805458091582 -0.026253799642 -514.813375921802 -0.007917830219 -514.813700572944 -0.000324651143 -514.813715755513 -0.000015182568 -514.813721032843 -0.000005277330 -514.813870523263 -0.000149490420 -514.813870614392 -0.000000091129 -514.813870643426 -0.000000029034 -514.813870727491 -0.000000084065 -514.813870743376 -0.000000015886 -514.813870743793 -0.000000000417 -514.813870743878 -0.000000000085 -514.813870743879 -0.000000000001 -514.813870743887 -0.000000000008 -514.813870744 19 5.123296277939e+02 -2.336014082933e+03 7.419148696071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.27D+02 1.20D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.01D+02 2.15D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 4.37D-01 8.88D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 2.17D-04 1.72D-03. 42 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 4.94D-08 2.46D-05. 7 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 4.97D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 1.17D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.836 -2.905 111.937 -0.010 0.003 45.975 268.635 -8.965 261.118 -0.036 0.011 67.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.500S 2018-03-26T22:39:24.000+02:00 -18.80290 -18.75710 -14.01939 -10.03012 -9.95395 -9.93670 -9.92236 -9.90803 -9.90659 -9.90634 -9.89964 -1.00753 -0.92589 -0.86088 -0.77320 -0.69490 -0.68367 -0.62596 -0.59995 -0.55300 -0.52559 -0.49386 -0.45194 -0.43366 -0.42052 -0.40379 -0.40025 -0.38992 -0.38324 -0.37892 -0.35963 -0.33663 -0.33034 -0.32300 -0.30596 -0.26895 -0.26483 -0.22971 -0.22700 -0.17350 -0.08080 -0.02708 0.01661 0.04536 0.05176 0.08586 0.09957 0.11453 0.11834 0.13738 0.15108 0.15287 0.16527 0.17030 0.18607 0.19789 0.21665 0.22325 0.23087 0.24454 0.26460 0.26926 0.27398 0.30261 0.30501 0.31510 0.33565 0.33926 0.35169 0.37240 0.37807 0.38046 0.39316 0.40623 0.40651 0.42167 0.43781 0.44291 0.45963 0.46689 0.48438 0.48451 0.53137 0.56585 0.58971 0.59968 0.62354 0.64357 0.65788 0.66191 0.66695 0.70380 0.73069 0.79552 0.79773 0.82721 0.83625 0.84366 0.87383 0.92592 0.94935 0.98257 1.00680 1.03768 1.04280 1.06102 1.07196 1.09337 1.11919 1.13590 1.22492 1.29525 1.33437 1.46593 1.49103 1.58720 1.72840 22.25984 22.48436 22.53493 22.56299 22.59493 22.65612 22.70832 22.77675 31.52245 41.46793 41.55097 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 O O N C C C C C C C C H H H H H H H H H -0.438454 -0.262210 -0.424046 0.480841 -0.548258 0.295978 -0.366256 -0.370745 -0.201869 -0.633815 0.107532 0.258986 0.239383 0.271105 0.223486 0.303692 0.230339 0.223566 0.230312 0.380436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.058018 -0.262210 -0.120355 0.480841 -0.289272 0.295978 -0.126873 -0.099640 0.021617 0.050402 0.107532 0.00000 1.24383045e+00 1.56713087e-01 1.20125363e-03 1.51836050e+02 -2.90545097e+00 1.11936574e+02 -9.85520050e-03 2.81010334e-03 4.59750915e+01 -5.2429 -0.0003 0.0001 0.0003 6.4529 11.3892 62.5441 88.9373 151.0591 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 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 62.5439 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