Gaussian 09 GINC-KIMIK2035 CBGUSER 000287250 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.10830959999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29029.inp" -scrdir="/scratch/" chk=000287250.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 000287250 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 15 8 8 8 9 9 15 19 7 8 9 16 10 11 12 17 13 18 14 20 14 21 22 23 24 25 1.341 1.3454 1.337 1.2148 1.3898 1.4775 1.0135 1.511 1.5369 1.5415 1.1296 1.4026 1.4028 1.3977 1.0891 1.3972 1.0915 1.3983 1.0896 1.3987 1.0899 1.0892 1.1028 1.1099 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 7 7 7 8 8 9 6 6 10 1 1 1 2 2 3 4 4 5 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 5 5 5 23 23 24 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 19 19 8 9 16 9 16 16 10 11 11 2 3 6 3 6 6 5 6 6 12 17 17 13 18 18 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25 120.2803 122.3111 116.628 110.6243 111.662 109.4307 110.921 107.1398 106.8797 119.3946 120.6408 119.9646 103.5746 104.6763 114.1241 104.0092 113.0207 116.1065 122.6043 123.5722 113.7665 119.8626 120.5027 119.6294 119.8424 120.4039 119.7525 120.2034 119.7873 120.0084 120.2354 119.743 120.0208 119.8912 120.0646 120.0434 110.1301 110.5782 111.3038 107.8117 109.1842 107.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 19 19 9 9 9 19 19 19 8 8 9 9 16 16 7 7 7 9 9 9 16 16 16 7 7 8 8 16 16 6 6 11 11 6 6 10 10 7 7 17 17 7 7 18 18 10 10 20 20 11 11 21 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 4 6 23 24 25 23 24 25 10 11 10 11 10 11 1 2 3 1 2 3 1 2 3 4 5 4 5 4 5 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 -3.3491 179.3059 -172.886 9.769 127.4996 8.4471 -111.2624 -62.3867 178.5608 58.8513 -101.3032 78.6476 134.6405 -45.4087 16.5149 -163.5343 174.5183 56.5031 -63.5712 -61.0015 -179.0167 60.9089 55.3067 -62.7085 177.2172 123.6469 -59.0374 -0.2423 177.0733 -116.7109 60.6047 -179.8626 0.9787 0.1863 -178.9724 179.8676 -0.5453 -0.1819 179.4052 -0.0228 -179.6883 179.1433 -0.5222 0.014 179.705 -179.5758 0.1152 -0.1449 -179.8277 179.5198 -0.163 0.1493 179.8322 -179.5408 0.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5659 LenP2D= 19334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00484 0.00594 0.00671 0.01111 0.01599 0.01873 0.02068 0.02069 0.02095 0.02106 0.02114 0.02119 0.02125 0.02167 0.03921 0.04894 0.05523 0.06713 0.07211 0.07593 0.08267 0.08512 0.15505 0.15931 0.15983 0.15998 0.16000 0.16012 0.16017 0.16058 0.16094 0.19132 0.21291 0.21724 0.22002 0.22068 0.23482 0.23743 0.24740 0.25276 0.26501 0.27196 0.28684 0.30706 0.31460 0.32653 0.33384 0.33418 0.34603 0.34749 0.34833 0.34874 0.34911 0.34990 0.36490 0.39834 0.40653 0.41697 0.42046 0.45283 0.45430 0.45804 0.46330 0.46537 0.48341 0.49217 0.52703 0.94823 RFO step: Lambda=-8.35167473D-07. 1 2 3 0.00148714 0.00000108 0.00000000 0.00000098 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D52 D53 D54 D55 2.65863 2.67790 2.69721 2.38869 2.59875 2.77384 1.93197 2.89174 2.89231 2.96829 2.08709 2.68154 2.68275 2.66618 2.07271 2.67130 2.06912 2.67252 2.07000 2.66962 2.07032 2.06989 2.08860 2.08113 2.08840 2.13433 2.06869 2.07953 2.00032 1.98375 1.90434 1.91941 1.82915 1.81032 2.04940 2.15859 2.07445 1.85806 1.84990 1.95661 1.84891 1.96038 1.98067 2.17044 2.10392 2.00880 2.10791 2.08617 2.08911 2.09916 2.10366 2.08007 2.09631 2.08993 2.09692 2.10322 2.08531 2.09463 2.08529 2.09874 2.09912 1.93725 1.88081 1.93717 1.90313 1.90355 1.90126 -0.02077 3.12715 3.08228 -0.05299 2.09604 0.01329 -2.06714 -1.00678 -3.08953 1.11322 -2.60983 0.57360 1.44537 -1.65439 -0.56542 2.61801 2.98174 0.89041 -1.20626 -1.04116 -3.13249 1.05403 0.89483 -1.19649 2.99002 -2.40743 0.72810 1.60655 -1.54110 -0.34173 2.79380 -3.09371 0.04626 0.00813 -3.13508 3.09438 -0.07341 -0.00481 3.11059 -0.00383 -3.13859 3.13938 0.00463 -0.00280 3.13070 -3.11855 0.01495 -0.00386 -3.13591 3.13087 -0.00118 0.00716 3.13921 -3.12630 0.00576 0.00039 -0.00018 -0.00028 0.00000 0.00003 0.00003 0.00000 0.00017 -0.00007 -0.00018 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00012 -0.00004 -0.00003 -0.00006 -0.00001 0.00000 -0.00008 0.00011 -0.00003 0.00000 -0.00002 -0.00005 0.00005 -0.00001 0.00003 0.00017 -0.00006 -0.00010 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00001 -0.00007 0.00005 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00020 -0.00001 0.00000 -0.00003 0.00007 -0.00002 0.00000 0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00006 0.00008 -0.00014 0.00005 0.00008 -0.00002 -0.00005 -0.00016 0.00018 -0.00001 -0.00001 -0.00007 -0.00016 -0.00003 0.00014 0.00012 0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00014 -0.00007 0.00010 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00157 -0.00173 -0.00163 -0.00178 -0.00151 -0.00167 0.00097 0.00100 0.00084 0.00091 0.00094 0.00079 0.00088 0.00090 0.00075 0.00317 0.00301 0.00311 0.00294 0.00313 0.00296 -0.00015 -0.00021 0.00001 -0.00006 0.00014 0.00018 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00114 -0.00039 -0.00075 -0.00011 0.00000 0.00007 -0.00006 0.00054 -0.00033 -0.00061 0.00000 0.00000 0.00002 -0.00008 -0.00003 0.00003 -0.00016 0.00000 -0.00003 -0.00013 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00022 0.00034 -0.00009 0.00038 -0.00005 -0.00010 -0.00032 0.00024 -0.00018 -0.00015 0.00023 -0.00008 -0.00023 -0.00033 -0.00051 0.00069 0.00021 0.00017 0.00052 -0.00042 -0.00011 0.00003 -0.00008 0.00005 0.00005 0.00020 -0.00024 0.00004 0.00006 -0.00009 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00010 -0.00006 -0.00007 -0.00002 0.00004 -0.00004 0.00048 0.00084 0.00136 -0.00038 -0.00036 -0.00043 -0.00127 -0.00125 -0.00133 0.00009 0.00019 0.00024 0.00035 0.00055 0.00066 -0.00154 -0.00104 -0.00222 -0.00157 -0.00107 -0.00225 -0.00179 -0.00128 -0.00247 -0.00122 -0.00171 -0.00142 -0.00191 -0.00148 -0.00197 -0.00034 -0.00024 -0.00043 -0.00034 0.00041 0.00091 0.00052 0.00102 0.00003 -0.00010 -0.00006 -0.00020 -0.00021 -0.00030 -0.00070 -0.00079 0.00028 0.00008 0.00042 0.00021 -0.00020 0.00001 -0.00011 0.00010 0.00134 -0.00040 -0.00075 -0.00014 0.00007 0.00005 -0.00007 0.00057 -0.00039 -0.00058 -0.00001 0.00003 -0.00002 -0.00011 -0.00002 0.00005 -0.00017 0.00003 -0.00003 -0.00015 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00019 0.00025 -0.00003 0.00046 -0.00019 -0.00005 -0.00024 0.00022 -0.00023 -0.00030 0.00040 -0.00010 -0.00023 -0.00041 -0.00067 0.00066 0.00035 0.00030 0.00052 -0.00033 -0.00019 0.00004 -0.00010 0.00005 0.00005 0.00025 -0.00029 0.00003 0.00004 -0.00007 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00001 0.00007 -0.00003 -0.00005 -0.00002 0.00004 -0.00008 0.00061 0.00077 0.00146 -0.00043 -0.00040 -0.00048 -0.00128 -0.00126 -0.00134 -0.00148 -0.00153 -0.00138 -0.00143 -0.00096 -0.00100 -0.00057 -0.00004 -0.00138 -0.00065 -0.00013 -0.00146 -0.00091 -0.00038 -0.00172 0.00195 0.00130 0.00169 0.00103 0.00165 0.00099 -0.00048 -0.00045 -0.00043 -0.00040 0.00055 0.00108 0.00051 0.00104 0.00003 -0.00012 0.00000 -0.00015 -0.00019 -0.00029 -0.00073 -0.00082 0.00029 0.00008 0.00044 0.00023 -0.00021 0.00000 -0.00011 0.00009 2.65997 2.67750 2.69645 2.38856 2.59882 2.77389 1.93190 2.89231 2.89193 2.96771 2.08708 2.68157 2.68273 2.66607 2.07268 2.67135 2.06895 2.67254 2.06998 2.66948 2.07031 2.06987 2.08858 2.08115 2.08837 2.13414 2.06895 2.07950 2.00078 1.98356 1.90429 1.91917 1.82937 1.81009 2.04910 2.15899 2.07435 1.85783 1.84950 1.95594 1.84957 1.96073 1.98097 2.17097 2.10359 2.00861 2.10795 2.08607 2.08916 2.09921 2.10391 2.07978 2.09635 2.08997 2.09685 2.10321 2.08528 2.09467 2.08526 2.09872 2.09916 1.93724 1.88088 1.93714 1.90308 1.90353 1.90130 -0.02085 3.12776 3.08305 -0.05153 2.09562 0.01288 -2.06762 -1.00806 -3.09079 1.11189 -2.61131 0.57207 1.44399 -1.65582 -0.56637 2.61701 2.98117 0.89037 -1.20764 -1.04181 -3.13261 1.05256 0.89392 -1.19688 2.98830 -2.40547 0.72940 1.60824 -1.54007 -0.34008 2.79479 -3.09420 0.04581 0.00770 -3.13548 3.09493 -0.07233 -0.00430 3.11163 -0.00380 -3.13870 3.13938 0.00448 -0.00300 3.13041 -3.11928 0.01413 -0.00357 -3.13583 3.13131 -0.00095 0.00695 3.13921 -3.12641 0.00585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000061 0.005370 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.287568e-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 R24 R25 1 2 3 4 5 5 5 6 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 15 8 8 8 9 9 15 19 7 8 9 16 10 11 12 17 13 18 14 20 14 21 22 23 24 25 1.4069 1.4171 1.4273 1.264 1.3752 1.4679 1.0224 1.5302 1.5305 1.5708 1.1044 1.419 1.4196 1.4109 1.0968 1.4136 1.0949 1.4142 1.0954 1.4127 1.0956 1.0953 1.1052 1.1013 1.1051 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 9 9 15 7 7 7 8 8 9 6 6 10 1 1 1 2 2 3 4 4 5 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 5 5 5 23 23 24 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 19 19 8 9 16 9 16 16 10 11 11 2 3 6 3 6 6 5 6 6 12 17 17 13 18 18 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25 122.288 118.5275 119.1483 114.6098 113.6605 109.1105 109.974 104.8024 103.7237 117.4222 123.6782 118.8573 106.459 105.9917 112.1055 105.9347 112.3216 113.4843 124.3573 120.5458 115.0959 120.7741 119.5286 119.6972 120.273 120.5308 119.1794 120.1099 119.7441 120.1449 120.5053 119.4795 120.0135 119.4782 120.2489 120.2706 110.9963 107.7624 110.9915 109.0412 109.0656 108.934 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 15 15 19 19 9 9 9 19 19 19 8 8 9 9 16 16 7 7 7 9 9 9 16 16 16 7 7 8 8 16 16 6 6 11 11 6 6 10 10 7 7 17 17 7 7 18 18 10 10 20 20 11 11 21 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 4 6 23 24 25 23 24 25 10 11 10 11 10 11 1 2 3 1 2 3 1 2 3 4 5 4 5 4 5 12 17 12 17 13 18 13 18 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -1.19 179.1724 176.6017 -3.0359 120.0944 0.7613 -118.4384 -57.6841 -177.0172 63.7831 -149.5322 32.8649 82.8136 -94.7893 -32.396 150.0011 170.8411 51.0169 -69.1135 -59.6541 -179.4783 60.3912 51.2702 -68.5541 171.3155 -137.9353 41.7173 92.0487 -88.2987 -19.5798 160.0728 -177.2567 2.6504 0.4657 -179.6271 177.2951 -4.206 -0.2755 178.2235 -0.2196 -179.8278 179.8734 0.2652 -0.1606 179.3758 -178.6797 0.8567 -0.221 -179.6744 179.3857 -0.0678 0.4104 179.8637 -179.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110772 0.000000 2.120000 2.113965 0.000000 2.871977 4.133629 2.894361 0.000000 4.245748 4.852963 4.312755 2.286211 0.000000 2.417625 2.406144 2.440939 2.433717 2.456536 0.000000 3.713914 2.887188 2.998701 3.500030 2.970559 1.511020 0.000000 1.340973 1.345443 1.337042 2.794324 3.788200 1.536891 2.506232 0.000000 2.967797 3.741968 2.998828 1.214797 1.389808 1.541492 2.525660 2.535775 0.000000 4.568439 3.326967 4.123283 4.773077 3.869727 2.516092 1.402554 3.429737 3.697315 0.000000 4.489457 3.741747 3.145914 3.702512 3.368647 2.532086 1.402765 3.240384 2.982129 2.429043 0.000000 5.852641 4.409300 5.086320 5.889973 4.855604 3.802681 2.423429 4.628246 4.838124 1.397720 2.799144 0.000000 5.790801 4.728522 4.334069 5.063809 4.467374 3.812628 2.422906 4.489574 4.317533 2.798558 1.397191 2.420989 0.000000 6.372864 5.010951 5.176104 6.012374 5.107066 4.310521 2.799562 5.063779 5.090485 2.423945 2.424181 1.398350 1.398702 0.000000 5.301475 6.195835 5.360030 2.801596 1.477510 3.848884 4.354487 5.022342 2.487053 5.282089 4.470685 6.145943 5.466319 6.227212 0.000000 2.646740 2.685771 3.352341 3.103943 2.709159 1.129615 2.166760 2.159012 2.159500 2.600706 3.438950 3.989825 4.578162 4.798991 4.114976 0.000000 4.495234 3.298365 4.532708 5.099922 4.170878 2.723435 2.168846 3.569902 4.008051 1.089079 3.419347 2.155192 3.887532 3.407662 5.615947 2.350504 0.000000 4.351781 4.016041 2.812830 3.134475 3.301105 2.748785 2.170009 3.241337 2.744685 3.420970 1.091512 3.890617 2.158046 3.410998 4.169811 3.811871 4.326293 0.000000 4.743103 4.978255 4.761083 3.195122 1.013532 2.618954 2.733536 4.121282 2.112976 3.313868 3.255108 4.189747 4.143139 4.544694 2.133690 2.680848 3.595185 3.492849 0.000000 6.629948 5.075883 6.024856 6.863307 5.710010 4.672192 3.410220 5.467033 5.771197 2.157289 3.888699 1.089570 3.408844 2.160216 6.998386 4.663832 2.477440 4.980156 4.953064 0.000000 6.532858 5.564288 4.866980 5.567525 5.114859 4.686852 3.409857 5.257479 4.982329 3.888461 2.156626 3.409197 1.089916 2.160952 5.910038 5.543206 4.977406 2.479578 4.882821 4.309759 0.000000 7.434715 5.988237 6.159633 7.048687 6.086328 5.399674 3.888719 6.115701 6.144325 3.410635 3.410547 2.160473 2.160566 1.089159 7.123198 5.865281 4.305446 4.308485 5.480105 2.488917 2.489299 0.000000 5.868374 6.837025 6.224173 3.616090 2.126182 4.490722 5.067730 5.719198 3.250842 5.812903 5.365839 6.701400 6.318435 6.927275 1.102776 4.498807 5.986561 5.183293 2.522977 7.448117 6.826272 7.805248 0.000000 5.086902 6.277118 5.181491 2.375558 2.137224 4.103375 4.827515 4.997874 2.578709 5.919650 4.868972 6.861369 5.981216 6.889593 1.109906 4.478623 6.258862 4.350594 3.028869 7.775116 6.350671 7.817684 1.787963 0.000000 6.097841 6.785628 5.821233 3.490039 2.140570 4.442098 4.620377 5.645036 3.168581 5.529356 4.444486 6.173732 5.227496 6.041972 1.102456 4.841309 6.020878 4.113551 2.520476 7.039160 5.508592 6.830541 1.797370 1.786805 0.000000 0.7154958 0.5294337 0.3676626 -10.14421 -10.01781 -9.95674 -9.93728 -9.93477 -9.92204 -9.91992 -9.91954 -9.91940 -9.91897 -1.23386 -1.12721 -1.12422 -0.98983 -0.85490 -0.81000 -0.75914 -0.69725 -0.68187 -0.65533 -0.60671 -0.57057 -0.56032 -0.55126 -0.53213 -0.52686 -0.51073 -0.48762 -0.45955 -0.43481 -0.42493 -0.41263 -0.40770 -0.39713 -0.39352 -0.39258 -0.38864 -0.37109 -0.35822 -0.35313 -0.34854 -0.34755 -0.34585 -0.33538 -0.33156 -0.31859 -0.31723 -0.24900 -0.24653 -0.22632 -0.22080 -0.05798 -0.05363 -0.03005 0.04420 0.06275 0.07186 0.07626 0.09098 0.10533 0.10777 0.11991 0.12230 0.12815 0.13780 0.14237 0.15011 0.15429 0.16805 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29411 -24.29348 -24.28995 -18.74807 -14.03591 -10.14421 -10.01781 -9.95674 -9.93728 -9.93477 -9.92204 -9.91992 -9.91954 -9.91940 -9.91897 -1.23386 -1.12721 -1.12422 -0.98983 -0.85490 -0.81000 -0.75914 -0.69725 -0.68187 -0.65533 -0.60671 -0.57057 -0.56032 -0.55126 -0.53213 -0.52686 -0.51073 -0.48762 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13095 0.86127 1.02905 0.89301 1.18167 1.35933 1.40761 0.32621 0.45130 0.48652 1.13094 0.86128 1.02847 0.89067 1.30824 1.23877 1.40268 0.41592 0.37201 0.48574 1.13095 0.86128 1.02891 0.89306 1.41507 1.42043 1.11392 0.48995 0.48947 0.27855 1.13243 0.85923 0.97226 0.83297 1.07908 1.28439 1.05134 0.26840 0.42489 0.29117 1.15916 0.83120 0.82270 0.71120 1.04197 0.97235 1.09618 0.25709 0.13027 0.35588 1.17420 0.81393 0.71709 0.70486 0.90221 0.85619 0.92068 0.06580 0.11418 0.24071 1.17433 0.81397 0.75065 0.38166 0.87868 0.82295 0.91007 -0.13831 0.14955 -0.18541 1.17466 0.81384 0.82550 0.20804 0.72384 0.87797 0.76560 0.07576 0.09702 0.07975 1.17447 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-72.5469 -544.2626 -407.2144 -280.1251 -30.6622 -26.1098 -1.7750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262120 0.000000 2.263390 2.270658 0.000000 3.181433 4.555566 3.915964 0.000000 3.890913 4.523265 3.128324 2.334741 0.000000 2.437731 2.449127 2.474032 2.466421 2.488130 0.000000 3.806608 2.946499 3.136790 3.661785 2.927831 1.530244 0.000000 1.406886 1.417083 1.427300 3.294233 3.267927 1.530547 2.575830 0.000000 2.945512 3.815210 2.988524 1.264041 1.375201 1.570754 2.595795 2.540138 0.000000 4.877729 4.045919 4.535370 4.146233 3.732939 2.520974 1.419009 3.808280 3.335017 0.000000 4.440763 3.189789 3.038221 4.738193 3.395421 2.601226 1.419650 3.049841 3.526925 2.444075 0.000000 6.174068 5.049329 5.530633 5.457050 4.703546 3.834248 2.460264 4.992425 4.587711 1.410884 2.826248 0.000000 5.835002 4.391266 4.387918 5.919980 4.441819 3.886276 2.457029 4.440401 4.729521 2.817219 1.413592 2.441739 0.000000 6.582797 5.197842 5.475814 6.227598 5.006402 4.374220 2.846397 5.253322 5.170130 2.447979 2.453851 1.414236 1.412703 0.000000 4.958122 5.909844 4.297760 2.879527 1.467854 3.882857 4.346873 4.584817 2.490450 4.977428 4.748150 5.841007 5.649177 6.142388 0.000000 2.565786 2.713287 3.359900 2.502377 3.324414 1.104441 2.160569 2.103833 2.123720 2.633357 3.434747 4.027004 4.589511 4.832328 4.591792 0.000000 4.912038 4.420626 5.040958 3.817736 4.001870 2.695296 2.179633 4.097911 3.327745 1.096829 3.438703 2.174153 3.914037 3.439653 5.132822 2.396504 0.000000 4.124277 2.918954 2.308731 4.916266 3.454826 2.844822 2.189422 2.760043 3.688189 3.443347 1.094930 3.920831 2.169411 3.438264 4.760255 3.806363 4.353363 0.000000 4.180483 4.323086 2.892693 3.225996 1.022353 2.584112 2.550635 3.255748 2.068643 3.485740 2.624001 4.255345 3.584915 4.299921 2.159089 3.584145 4.025929 2.644998 0.000000 7.033852 5.972414 6.567509 6.072248 5.524884 4.694014 3.448849 5.935121 5.352675 2.173478 3.921613 1.095399 3.436935 2.180801 6.550638 4.708286 2.497734 5.016160 5.173355 0.000000 6.499186 4.960610 4.793076 6.802644 5.127998 4.770706 3.445536 5.095670 5.570286 3.912718 2.173191 3.436433 1.095567 2.178151 6.247685 5.549898 5.009525 2.486604 4.175622 4.345559 0.000000 7.664395 6.194694 6.484559 7.271836 5.978680 5.469351 3.941732 6.322562 6.225145 3.441486 3.446430 2.181866 2.180718 1.095339 7.022876 5.904005 4.344866 4.340382 5.237543 2.516118 2.512862 0.000000 5.913662 6.641741 5.127550 3.636751 2.130430 4.506997 4.660371 5.397157 3.220452 5.060213 4.996276 5.708579 5.654179 5.983254 1.105238 5.193397 5.241744 5.159171 2.540698 6.314180 6.230340 6.750359 0.000000 4.926113 6.205851 4.764021 2.403161 2.086562 4.097673 4.823519 4.828158 2.541014 5.345702 5.465819 6.343881 6.447555 6.840975 1.101288 4.585518 5.279341 5.523017 3.010942 6.968285 7.139052 7.758943 1.796829 0.000000 5.187904 6.206648 4.292329 3.630747 2.130291 4.493058 4.995741 4.879279 3.210916 5.811455 5.166421 6.642114 6.088637 6.768126 1.105134 5.302998 6.070304 4.954780 2.574006 7.428808 6.534267 7.627298 1.800233 1.795546 0.000000 0.7471897 0.4793345 0.3735355 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5666 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.340785704552 -815.295321842575 0.045463861977 -815.538635717544 -0.243313874969 -815.472723849704 0.065911867840 -815.610540243528 -0.137816393824 -815.633969340584 -0.023429097056 -815.634221680866 -0.000252340282 -815.634317970963 -0.000096290097 -815.634323124628 -0.000005153665 -815.634413309465 -0.000090184837 -815.634413235482 0.000000073983 -815.634413631372 -0.000000395890 -815.634413693679 -0.000000062307 -815.634413731181 -0.000000037502 -815.634413733910 -0.000000002729 -815.634413734026 -0.000000000116 -815.634413734030 -0.000000000004 -815.634413734 17 8.128738098387e+02 -4.013923624986e+03 1.336779406580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28616324e+00 1.81112410e+00 1.29899740e+00 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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.065781641 -0.014240384 0.023906976 0.054413441 -0.040137701 0.028433394 0.008752960 0.021528608 -0.068162342 -0.050518780 -0.010428463 -0.047236145 -0.010884983 0.006660442 -0.007748260 -0.001917266 -0.003859844 0.013139072 -0.004751997 -0.002383276 0.006224229 -0.001003035 0.029887111 0.018282042 0.038526231 0.013250661 0.043934566 0.000295200 -0.001774592 0.003906897 -0.004152584 0.001908011 -0.007095563 0.008284510 -0.001897699 0.008061152 0.001518525 0.004415791 -0.009555125 0.010339520 0.002984716 -0.001252177 -0.003328032 -0.001456137 0.000347935 0.002046210 -0.001182226 -0.014158337 -0.002283952 -0.002321826 0.003810564 -0.002701257 0.000095148 -0.001547151 0.006836257 -0.003852289 0.003290758 0.002952452 -0.000558510 0.002802479 0.001028956 0.001777950 -0.003166168 0.004105278 0.001370576 -0.000513694 -0.000070215 0.001434697 0.001365742 0.006556147 -0.003179857 0.003411418 0.001738054 0.001959094 -0.000482265 0.068162342 0.018892607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.658309854018 -815.658375343957 -0.000065489939 -815.658372963600 0.000002380357 -815.658375867617 -0.000002904018 -815.658508366754 -0.000132499137 -815.658508647114 -0.000000280359 -815.658508611604 0.000000035510 -815.658508779110 -0.000000167506 -815.658508813254 -0.000000034144 -815.658508813534 -0.000000000280 -815.658508813534 0.000000000000 -815.658508813559 -0.000000000025 -815.658508814 12 8.118879467177e+02 -3.981865922517e+03 1.321229991084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.310829 -24.308212 -24.308025 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13103 0.86122 1.03299 0.90803 1.15905 1.34399 1.40669 0.35185 0.45752 0.48461 1.13103 0.86122 1.03201 0.90983 1.29036 1.23509 1.38274 0.43204 0.40098 0.47804 1.13103 0.86125 1.02925 0.91417 1.39807 1.31064 1.20069 0.49804 0.45108 0.37984 1.13253 0.85917 0.97526 0.85569 1.06903 1.27432 1.03126 0.30547 0.44120 0.30298 1.15915 0.83120 0.82555 0.69393 1.05264 0.97362 1.08532 0.27279 0.11338 0.33959 1.17423 0.81393 0.72097 0.70958 0.88196 0.89818 0.89095 0.05453 0.16006 0.16451 1.17438 0.81399 0.74989 0.41476 0.86014 0.79900 0.92753 -0.10384 0.17962 -0.25539 1.17493 0.81371 0.81926 0.31202 0.71503 0.74260 0.80824 0.07795 0.08563 0.08749 1.17454 0.81409 0.78538 0.25736 0.82461 0.85158 0.80277 0.09593 0.05939 0.10896 1.17439 0.81404 0.75234 0.56327 0.90208 0.78617 0.92437 0.08927 0.22629 0.16971 1.17436 0.81403 0.74912 0.56229 0.90853 0.78387 0.92885 0.09442 0.21366 0.17085 1.17442 0.81413 0.75642 0.52970 0.90036 0.77142 0.93132 0.06250 0.19853 0.08369 1.17442 0.81412 0.75572 0.53308 0.89558 0.77359 0.93381 0.02775 0.22318 0.10056 1.17442 0.81416 0.75629 0.53803 0.91784 0.77681 0.90659 0.15418 0.22098 -0.02158 1.17423 0.81444 0.73239 0.70162 0.89151 0.83939 0.96247 0.16197 0.12080 0.20986 0.50274 0.19904 0.51492 0.24106 0.51405 0.21279 0.49144 0.16767 0.51520 0.25088 0.51528 0.25114 0.51508 0.24872 0.51043 0.25950 0.50344 0.22077 0.51023 0.25409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O N C C C C C C C C C C H H H H H H H H H H -0.136982 -0.153332 -0.174060 -0.246917 -0.347160 -0.468887 0.439923 0.363139 0.225381 -0.401933 -0.400000 -0.222497 -0.231815 -0.237721 -0.608668 0.298222 0.244020 0.273159 0.340887 0.233918 0.233581 0.236200 0.230064 0.275793 0.235684 0.00000 1.47859439e+00 1.53491857e+00 -1.33626439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7582 3.9014 -0.3396 5.4277 -88.6345 -83.3023 -86.8188 -3.5000 5.3918 -4.3870 -2.3827 2.9495 -0.5669 -3.5000 5.3918 -4.3870 74.8321 -7.7487 -21.5756 -10.4319 21.9902 -18.8677 35.0930 -8.7755 -0.7852 -1.2095 -2113.9851 -1003.2046 -669.8772 -24.9283 57.6844 -110.6693 -135.6081 29.1760 -143.3655 -511.5210 -484.7145 -286.0407 -44.0685 -15.2678 -9.2094 0 -815.6585088 4.226E-9 1.062E-4 -1.7714497,2.1929177,-0.421468,-2.6021747,4.0087059,-3.2615931 C01 [X(C10H10F3N1O1)] 1.4785944 1.5349186 -0.1336264 @ -0.000334505 -0.000175019 0.000095810 -0.000124570 0.000094683 0.000104850 -0.000033577 -0.000156504 0.000247473 0.000036266 -0.000084119 0.000017398 0.000145537 -0.000059168 -0.000060825 -0.000205976 -0.000031762 -0.000030071 0.000129877 0.000008842 0.000008889 0.000490321 0.000272163 -0.000372045 -0.000049924 -0.000044095 -0.000003942 -0.000003972 0.000034094 0.000006018 -0.000011338 -0.000004711 -0.000018117 -0.000023230 0.000001114 0.000008981 0.000019493 0.000031256 0.000013275 -0.000001656 -0.000010414 -0.000022985 -0.000024108 0.000015681 -0.000001914 -0.000021779 0.000041031 0.000032946 -0.000004184 0.000012297 -0.000004574 0.000046177 0.000032679 0.000030404 -0.000021334 0.000020445 -0.000025304 0.000000825 0.000019989 -0.000005705 0.000003792 -0.000015802 0.000000635 -0.000004899 0.000002880 0.000006519 -0.000008887 -0.000007765 -0.000008091 -0.000008419 0.000008953 -0.000005443 0.000010069 -0.000006748 -0.000014184 207.10830959999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000287250 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.10830959999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30097.inp" -scrdir="/scratch/" chk=000287250-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 000287250 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000122 0.096240 0.033980 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.802727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.0894652014 170 400 170 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262119 0.000000 2.263390 2.270658 0.000000 3.181433 4.555566 3.915964 0.000000 3.890913 4.523266 3.128325 2.334742 0.000000 2.437731 2.449126 2.474032 2.466422 2.488131 0.000000 3.806608 2.946499 3.136790 3.661784 2.927831 1.530244 0.000000 1.406886 1.417083 1.427300 3.294233 3.267927 1.530546 2.575829 0.000000 2.945512 3.815210 2.988523 1.264041 1.375201 1.570754 2.595795 2.540137 0.000000 4.877729 4.045919 4.535370 4.146233 3.732940 2.520974 1.419009 3.808280 3.335018 0.000000 4.440763 3.189789 3.038220 4.738192 3.395421 2.601225 1.419650 3.049840 3.526925 2.444076 0.000000 6.174068 5.049329 5.530632 5.457050 4.703546 3.834248 2.460264 4.992424 4.587711 1.410884 2.826248 0.000000 5.835002 4.391266 4.387918 5.919980 4.441820 3.886276 2.457029 4.440401 4.729521 2.817219 1.413592 2.441739 0.000000 6.582797 5.197843 5.475814 6.227598 5.006402 4.374221 2.846398 5.253321 5.170131 2.447980 2.453851 1.414236 1.412702 0.000000 4.958122 5.909844 4.297760 2.879528 1.467854 3.882858 4.346873 4.584817 2.490450 4.977428 4.748150 5.841007 5.649177 6.142388 0.000000 2.565785 2.713287 3.359900 2.502377 3.324414 1.104441 2.160569 2.103832 2.123720 2.633358 3.434748 4.027004 4.589511 4.832329 4.591792 0.000000 4.912038 4.420627 5.040959 3.817736 4.001870 2.695297 2.179633 4.097910 3.327746 1.096829 3.438703 2.174153 3.914037 3.439653 5.132823 2.396504 0.000000 4.124277 2.918954 2.308731 4.916267 3.454826 2.844822 2.189422 2.760043 3.688189 3.443348 1.094929 3.920831 2.169411 3.438264 4.760255 3.806363 4.353363 0.000000 4.180483 4.323086 2.892693 3.225997 1.022354 2.584113 2.550635 3.255748 2.068643 3.485740 2.624000 4.255346 3.584916 4.299921 2.159089 3.584145 4.025929 2.644999 0.000000 7.033852 5.972415 6.567509 6.072247 5.524884 4.694014 3.448850 5.935121 5.352675 2.173478 3.921613 1.095400 3.436936 2.180802 6.550638 4.708286 2.497734 5.016160 5.173356 0.000000 6.499187 4.960611 4.793076 6.802645 5.127999 4.770707 3.445536 5.095669 5.570287 3.912719 2.173192 3.436433 1.095567 2.178150 6.247686 5.549899 5.009526 2.486604 4.175623 4.345560 0.000000 7.664394 6.194694 6.484558 7.271836 5.978680 5.469351 3.941732 6.322561 6.225145 3.441486 3.446429 2.181866 2.180717 1.095339 7.022876 5.904005 4.344866 4.340381 5.237542 2.516118 2.512861 0.000000 5.913662 6.641742 5.127550 3.636751 2.130430 4.506998 4.660371 5.397156 3.220453 5.060213 4.996275 5.708579 5.654179 5.983255 1.105237 5.193397 5.241744 5.159172 2.540698 6.314180 6.230341 6.750359 0.000000 4.926113 6.205852 4.764021 2.403161 2.086562 4.097673 4.823519 4.828158 2.541014 5.345702 5.465819 6.343881 6.447555 6.840976 1.101288 4.585518 5.279341 5.523017 3.010942 6.968285 7.139053 7.758943 1.796829 0.000000 5.187905 6.206649 4.292329 3.630747 2.130291 4.493059 4.995741 4.879280 3.210916 5.811455 5.166420 6.642114 6.088637 6.768126 1.105134 5.302998 6.070304 4.954781 2.574006 7.428808 6.534268 7.627297 1.800232 1.795545 0.000000 C10H10F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,6,9,8,1,2,3,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.1/rA:25FFFO1NCC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s1s2s3s6;s4s5s6;s7;s7;s10;s11;s12s13;s5;s6;s10;s11;s5;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7471896 0.4793345 0.3735355 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= 6105 NPrTT= 31720 LenC2= 5666 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -815.351734667870 -814.942402653456 0.409332014414 -815.412990298905 -0.470587645449 -815.642111701633 -0.229121402728 -815.652775317687 -0.010663616054 -815.657921454814 -0.005146137127 -815.658387507605 -0.000466052790 -815.658437334770 -0.000049827165 -815.658452631578 -0.000015296808 -815.658506931908 -0.000054300330 -815.658506084233 0.000000847675 -815.658507351266 -0.000001267033 -815.658507368906 -0.000000017640 -815.658507423503 -0.000000054597 -815.658507426647 -0.000000003144 -815.658507426780 -0.000000000132 -815.658507426800 -0.000000000020 -815.658507426810 -0.000000000010 -815.658507427 18 8.118878152535e+02 -3.981865960996e+03 1.321230173114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 2.33D+02 5.91D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 6.21D+01 1.40D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 2.35D-01 6.04D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 1.23D-04 1.73D-03. 59 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.88D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 2.86D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 8.90D-16 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.590 0.660 89.567 -8.117 -4.751 111.516 249.010 -8.449 136.958 -34.493 -20.651 241.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1216.900S 2018-04-15T14:57:00.000+02:00 -24.31084 -24.30821 -24.30802 -18.74702 -14.04341 -10.15954 -10.02017 -9.96307 -9.94706 -9.93681 -9.92711 -9.92686 -9.92662 -9.92654 -9.92571 -1.19489 -1.11808 -1.11679 -0.96191 -0.85903 -0.80576 -0.76002 -0.69610 -0.68685 -0.66027 -0.61260 -0.57069 -0.56087 -0.54828 -0.52681 -0.52293 -0.50684 -0.48450 -0.46228 -0.43798 -0.41943 -0.41341 -0.40587 -0.40005 -0.39586 -0.39125 -0.38596 -0.37510 -0.36332 -0.36097 -0.35844 -0.35067 -0.34957 -0.34261 -0.33557 -0.32364 -0.31634 -0.25105 -0.24740 -0.22868 -0.21554 -0.06445 -0.06149 -0.03921 0.01940 0.03293 0.04185 0.05434 0.07383 0.08550 0.08996 0.11051 0.11634 0.11950 0.13038 0.13804 0.14223 0.14995 0.16365 0.16809 0.18212 0.18920 0.20386 0.20834 0.22058 0.22732 0.24181 0.25708 0.26232 0.26929 0.27791 0.28922 0.30181 0.31290 0.32001 0.32568 0.33872 0.34262 0.35424 0.35910 0.37387 0.37910 0.38942 0.40114 0.40617 0.41717 0.43543 0.44074 0.45540 0.46509 0.48249 0.49831 0.50566 0.51882 0.54309 0.56773 0.59349 0.60446 0.60746 0.62055 0.64418 0.68555 0.70299 0.73140 0.74756 0.78225 0.79634 0.80026 0.81630 0.86104 0.88391 0.89475 0.90411 0.91563 0.93371 0.95441 0.96662 0.98298 1.00555 1.01037 1.03581 1.05237 1.06326 1.08855 1.10503 1.12090 1.12361 1.13773 1.14886 1.17672 1.19556 1.27741 1.31679 1.38601 1.39640 1.48951 1.67663 1.83992 1.90073 2.16332 22.24297 22.36042 22.47677 22.52536 22.53834 22.54392 22.61339 22.64923 22.66849 22.75708 31.46406 41.54994 52.91340 52.95282 53.04278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O N C C C C C C C C C C H H H H H H H H H H -0.136993 -0.153318 -0.174009 -0.246987 -0.347217 -0.469567 0.440228 0.363322 0.225702 -0.401949 -0.400075 -0.222480 -0.231871 -0.237690 -0.608741 0.298356 0.244014 0.273145 0.340887 0.233896 0.233594 0.236174 0.230089 0.275777 0.235712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C C C C C C C -0.136993 -0.153318 -0.174009 -0.246987 -0.006330 -0.171211 0.440228 0.363322 0.225702 -0.157934 -0.126930 0.011416 0.001724 -0.001516 0.132837 0.00000 -1.68098027e+00 1.03000525e+00 8.20500551e-01 1.40590229e+02 6.59684236e-01 8.95669667e+01 -8.11715877e+00 -4.75131264e+00 1.11516281e+02 -13.6187 -1.8843 -0.0013 -0.0005 0.0002 7.2380 14.1206 39.2070 64.1303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8660 39.1016 64.0905 73.9463 94.4379 105.3583 140.0208 198.1220 217.3986 266.4546 270.1206 290.4889 305.9403 360.5121 402.3874 456.7691 472.2829 497.9155 556.8386 602.7118 615.8165 639.7247 668.2869 705.0128 714.6253 768.8235 796.3139 844.7033 859.1385 878.7710 929.9025 982.4841 988.4738 993.4522 1000.9999 1031.9170 1034.3422 1070.3242 1092.3219 1120.6826 1141.8174 1169.2997 1176.9406 1200.0215 1203.8835 1217.7934 1261.3979 1322.7811 1354.5654 1384.0300 1420.5943 1444.4691 1458.3575 1485.3937 1486.9635 1519.4829 1591.9796 1613.2074 1642.9159 2985.4815 3054.9680 3067.4171 3116.5058 3125.0200 3132.9645 3145.6117 3156.3661 3169.5711 3534.0474 6.2091 3.9126 8.5411 4.9272 1.4349 2.2658 6.9639 4.4835 4.0950 7.1974 6.3320 8.1914 6.7054 7.3554 2.8342 10.2611 15.6920 3.9993 7.1685 1.2121 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