Gaussian 09 GINC-KIMIK2022 CBGUSER 000292097 EM64L-G09RevD.01 10-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 126.0917 0 1 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3836.inp" -scrdir="/scratch/" chk=000292097.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 000292097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 8 21 7 19 20 4 5 8 6 10 7 11 9 12 9 13 14 15 16 17 18 1.4386 0.98 1.4211 1.0104 1.0105 1.4077 1.3992 1.509 1.4061 1.4936 1.4077 1.0871 1.3912 1.0902 1.411 1.1062 1.1088 1.0867 1.0988 1.0963 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 19 4 4 5 3 3 6 3 3 7 4 4 9 2 2 5 1 1 1 3 3 13 6 6 7 4 4 4 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 21 19 20 20 5 8 8 6 10 10 7 11 11 9 12 12 5 9 9 3 13 14 13 14 14 7 15 15 16 17 18 17 18 18 110.0249 115.6519 115.5788 111.378 120.3937 121.1008 118.5052 118.9313 121.4107 119.6567 120.0661 120.0404 119.888 121.2996 119.4235 119.2768 120.0356 120.0146 119.8095 111.8887 107.7639 102.9146 112.705 112.018 109.0195 119.4987 120.1007 120.3946 111.0426 112.6747 111.4715 107.4595 106.9735 106.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 19 19 20 20 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 4 4 12 12 2 2 5 5 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 9 3 13 14 5 9 5 9 6 10 6 10 7 11 7 11 1 13 14 1 13 14 9 12 9 12 16 17 18 16 17 18 2 9 2 9 7 15 7 15 6 15 6 15 47.5842 -76.8538 168.0242 -26.0392 158.2738 -158.7409 25.572 0.1302 -179.4529 179.9433 0.3601 -0.1843 -179.3279 179.9978 0.8542 61.0359 -177.3279 -53.943 -119.1476 2.4886 125.8736 -0.1886 179.8907 179.402 -0.5186 81.1577 -158.2365 -38.0146 -98.4225 22.1833 142.4052 -175.4051 0.2908 3.7398 179.4357 0.2966 179.4145 -179.7826 -0.6647 175.3519 -3.7633 -0.3449 -179.4602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3289 LenP2D= 11839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.45D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00494 0.00708 0.01185 0.01418 0.01496 0.01623 0.01813 0.02018 0.02048 0.02074 0.02106 0.02120 0.02297 0.06631 0.07179 0.07310 0.07447 0.12185 0.14576 0.15807 0.15948 0.15999 0.16002 0.16014 0.16028 0.16096 0.16253 0.17704 0.22257 0.22512 0.23484 0.24571 0.24986 0.25026 0.27284 0.31935 0.32796 0.33112 0.33291 0.33675 0.34028 0.34201 0.34795 0.35025 0.35190 0.38040 0.41234 0.41700 0.44413 0.44681 0.45112 0.45900 0.46802 0.47249 0.51262 0.53655 RFO step: Lambda=-1.08448241D-07. 1 2 3 0.00156793 0.00000283 0.00000000 0.00000312 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.80553 1.87324 2.64321 1.91847 1.91853 2.69915 2.67201 2.86999 2.67627 2.87203 2.69021 2.07690 2.66517 2.07342 2.68797 2.09716 2.08423 2.07350 2.09507 2.08639 2.08652 1.88316 2.11051 2.10754 2.06502 2.10259 2.10991 2.07061 2.05046 2.12096 2.11171 2.12128 2.07926 2.08265 2.13566 2.07384 2.07368 2.11020 2.11360 2.05939 1.97125 1.91923 1.80346 1.92363 1.95083 1.89091 2.09695 2.09498 2.09126 1.94747 1.93600 1.94172 1.87223 1.86845 1.89495 0.86542 -1.29135 2.97639 -0.00722 3.13372 -3.13236 0.00857 0.01042 -3.12079 -3.11811 0.03387 -0.00704 3.13385 3.12177 -0.02053 1.20450 -2.92435 -0.82047 -1.92426 0.23008 2.33396 -0.00744 3.13795 3.12383 -0.01396 1.27570 -2.92108 -0.80976 -1.85514 0.23126 2.34258 3.14115 0.00019 0.00026 -3.14069 0.00081 -3.14094 3.13861 -0.00315 -3.13804 0.00371 0.00292 -3.13851 0.00020 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00007 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00049 -0.00010 -0.00002 -0.00003 -0.00002 0.00004 -0.00011 -0.00025 -0.00013 -0.00005 0.00009 -0.00004 0.00000 -0.00005 -0.00007 -0.00010 -0.00005 -0.00002 -0.00015 -0.00003 0.00004 0.00003 0.00000 0.00001 -0.00006 0.00006 0.00000 -0.00006 -0.00007 -0.00003 0.00011 0.00002 0.00012 -0.00014 0.00002 0.00015 -0.00017 0.00001 0.00010 -0.00011 -0.00028 -0.00021 -0.00017 0.00035 0.00020 0.00009 0.00008 -0.00005 -0.00003 0.00020 0.00009 -0.00016 0.00005 0.00000 -0.00019 0.00105 0.00095 0.00103 -0.00289 -0.00248 0.00153 0.00193 -0.00001 -0.00067 0.00040 -0.00027 -0.00027 -0.00031 -0.00067 -0.00071 0.00024 0.00002 0.00051 0.00064 0.00042 0.00091 0.00017 0.00014 0.00083 0.00080 -0.00303 -0.00278 -0.00306 -0.00372 -0.00346 -0.00375 0.00078 0.00039 0.00081 0.00042 -0.00005 0.00002 -0.00002 0.00005 -0.00062 -0.00069 -0.00023 -0.00029 0.00023 0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00007 0.00001 -0.00009 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00012 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00006 -0.00007 -0.00014 0.00000 -0.00002 0.00015 0.00008 -0.00005 0.00001 0.00004 0.00006 -0.00001 0.00002 0.00004 -0.00013 0.00002 0.00021 0.00039 0.00036 0.00049 0.00008 -0.00024 -0.00065 -0.00016 0.00007 -0.00019 0.00004 0.00013 0.00002 0.00016 0.00005 0.00069 0.00044 0.00062 0.00066 0.00041 0.00059 0.00005 0.00022 -0.00018 -0.00001 -0.00108 -0.00100 -0.00097 -0.00084 -0.00076 -0.00073 -0.00039 0.00001 -0.00027 0.00012 0.00009 0.00015 -0.00008 -0.00002 0.00028 0.00022 -0.00012 -0.00018 0.00072 -0.00005 -0.00003 -0.00005 -0.00005 0.00002 -0.00009 -0.00033 -0.00012 -0.00013 0.00009 -0.00005 0.00003 -0.00004 -0.00008 -0.00012 -0.00002 -0.00003 -0.00012 -0.00002 0.00007 -0.00009 0.00000 0.00002 -0.00008 0.00004 -0.00002 -0.00002 -0.00003 -0.00007 0.00011 -0.00001 0.00013 -0.00012 0.00002 0.00012 -0.00015 -0.00003 0.00008 -0.00005 -0.00035 -0.00035 -0.00017 0.00032 0.00035 0.00017 0.00003 -0.00004 0.00002 0.00026 0.00008 -0.00015 0.00009 -0.00013 -0.00016 0.00125 0.00134 0.00139 -0.00240 -0.00240 0.00129 0.00128 -0.00017 -0.00060 0.00021 -0.00022 -0.00014 -0.00029 -0.00051 -0.00066 0.00092 0.00046 0.00113 0.00130 0.00083 0.00150 0.00022 0.00037 0.00065 0.00080 -0.00412 -0.00378 -0.00403 -0.00456 -0.00423 -0.00448 0.00039 0.00040 0.00054 0.00055 0.00004 0.00017 -0.00010 0.00003 -0.00034 -0.00047 -0.00034 -0.00048 2.80625 1.87319 2.64317 1.91842 1.91848 2.69917 2.67192 2.86966 2.67615 2.87190 2.69030 2.07685 2.66520 2.07338 2.68789 2.09704 2.08421 2.07348 2.09495 2.08637 2.08659 1.88307 2.11051 2.10756 2.06494 2.10263 2.10989 2.07059 2.05043 2.12089 2.11182 2.12127 2.07938 2.08253 2.13568 2.07396 2.07353 2.11017 2.11368 2.05934 1.97090 1.91888 1.80329 1.92396 1.95118 1.89108 2.09697 2.09493 2.09128 1.94773 1.93608 1.94157 1.87232 1.86832 1.89479 0.86667 -1.29001 2.97777 -0.00962 3.13132 -3.13108 0.00986 0.01025 -3.12140 -3.11790 0.03365 -0.00718 3.13356 3.12126 -0.02119 1.20542 -2.92389 -0.81934 -1.92296 0.23091 2.33546 -0.00722 3.13832 3.12448 -0.01317 1.27159 -2.92486 -0.81379 -1.85971 0.22703 2.33810 3.14154 0.00059 0.00081 -3.14015 0.00085 -3.14077 3.13850 -0.00312 -3.13838 0.00324 0.00257 -3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000025 0.006874 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.702535e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 8 21 7 19 20 4 5 8 6 10 7 11 9 12 9 13 14 15 16 17 18 1.4846 0.9913 1.3987 1.0152 1.0152 1.4283 1.414 1.5187 1.4162 1.5198 1.4236 1.099 1.4103 1.0972 1.4224 1.1098 1.1029 1.0973 1.1087 1.1041 1.1041 -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|-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 8 7 7 19 4 4 5 3 3 6 3 3 7 4 4 9 2 2 5 1 1 1 3 3 13 6 6 7 4 4 4 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 21 19 20 20 5 8 8 6 10 10 7 11 11 9 12 12 5 9 9 3 13 14 13 14 14 7 15 15 16 17 18 17 18 18 107.8969 120.9234 120.7531 118.317 120.4696 120.8888 118.6375 117.4828 121.5223 120.9922 121.5404 119.1326 119.327 122.3643 118.8221 118.8132 120.9055 121.1001 117.9943 112.9442 109.9637 103.3307 110.216 111.7743 108.3413 120.1462 120.0333 119.8205 111.5818 110.9246 111.2523 107.271 107.0541 108.5728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 19 19 20 20 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 4 4 12 12 2 2 5 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 3 13 14 5 9 5 9 6 10 6 10 7 11 7 11 1 13 14 1 13 14 9 12 9 12 16 17 18 16 17 18 2 9 2 9 7 15 7 15 6 15 6 49.5847 -73.9891 170.5344 -0.4135 179.549 -179.4712 0.4913 0.5968 -178.8083 -178.6543 1.9406 -0.4033 179.5562 178.8645 -1.176 69.0127 -167.5528 -47.0092 -110.2519 13.1826 133.7262 -0.4262 179.7915 178.9822 -0.8001 73.0924 -167.3656 -46.3957 -106.2919 13.2501 134.22 179.9746 0.011 0.0151 -179.9485 0.0465 -179.9628 179.8289 -0.1804 -179.7964 0.2128 0.1671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.845201 0.000000 2.442444 3.728616 0.000000 3.059929 4.235602 1.407669 0.000000 3.500567 2.450263 1.399229 2.435656 0.000000 4.367504 3.718843 2.423596 1.406131 2.795927 0.000000 4.692055 1.421101 2.431686 2.816687 1.407702 2.420724 0.000000 1.438631 4.948464 1.509038 2.540325 2.500081 3.819201 3.801662 0.000000 5.045011 2.452900 2.810211 2.438314 2.438765 1.391242 1.411050 4.318998 0.000000 3.044856 5.728886 2.530611 1.493624 3.812339 2.507292 4.310108 2.965649 3.795892 0.000000 3.716419 2.677179 2.159335 3.420200 1.087141 3.883016 2.165337 2.691364 3.423819 4.687743 0.000000 5.096149 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-0.03302 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85954 0.94412 0.89161 1.14328 1.34184 0.97399 0.41937 0.53259 0.19543 1.15920 0.83116 0.82824 0.78722 0.94513 0.98307 1.18731 0.18077 0.19899 0.54125 1.17435 0.81389 0.75418 0.39897 0.90760 0.91439 0.78747 -0.08613 -0.18040 0.20822 1.17433 0.81395 0.75332 0.36962 0.91119 0.90310 0.79396 -0.07238 -0.16721 0.18279 1.17428 0.81403 0.74453 0.53729 0.91185 0.92468 0.81683 0.16966 0.23957 0.27883 1.17438 0.81402 0.75457 0.52132 0.91967 0.93336 0.77203 0.04507 0.20295 0.24583 1.17442 0.81408 0.76856 0.31914 0.85710 0.91366 0.79530 -0.06527 -0.15679 0.16311 1.17435 0.81414 0.74128 0.67655 0.84476 0.95218 0.81616 0.12292 0.21713 0.11643 1.17430 0.81412 0.74665 0.52522 0.93442 0.90203 0.81217 0.17780 0.07191 0.25332 1.17414 0.81429 0.72085 0.73134 0.90894 0.92292 0.92379 0.18786 0.21927 0.24564 0.52014 0.24234 0.51994 0.24492 0.51887 0.27758 0.51377 0.27437 0.51955 0.25252 0.51172 0.26037 0.51499 0.26215 0.50373 0.22364 0.50640 0.21087 0.50618 0.21048 0.49224 0.16664 2.9487 -0.5720 0.7798 3.1032 -58.8963 -53.8241 -61.0094 -2.8631 2.7668 -2.6324 -0.9863 4.0858 -3.0995 -2.8631 2.7668 -2.6324 99.6331 -5.8643 -7.4684 13.8378 5.4455 9.0270 -8.3644 -3.2105 -1.0438 -10.5717 -1304.6221 -580.1612 -121.7368 -32.7716 53.4175 13.7175 4.6231 43.0245 32.0484 -316.5110 -236.0354 -125.4368 -13.5000 24.9394 21.8100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854147 0.000000 2.503716 3.753531 0.000000 3.191292 4.281702 1.428329 0.000000 3.505034 2.455308 1.413965 2.467312 0.000000 4.471373 3.739503 2.431624 1.416219 2.799167 0.000000 4.731584 1.398724 2.476255 2.882994 1.423598 2.455053 0.000000 1.484621 4.976611 1.518731 2.563969 2.522741 3.839247 3.848987 0.000000 5.110672 2.456633 2.831357 2.476515 2.439435 1.410345 1.422413 4.349415 0.000000 3.256884 5.801309 2.572910 1.519813 3.868319 2.555803 4.402623 3.002942 3.865848 0.000000 3.671314 2.691219 2.172623 3.456486 1.099046 3.898173 2.183391 2.702845 3.437609 4.743718 0.000000 5.231019 4.617760 3.427590 2.169741 3.896336 1.097208 3.441404 4.727841 2.164379 2.749104 4.995358 0.000000 2.135589 4.911251 2.168632 3.467814 2.600724 4.595451 4.021137 1.109768 4.828943 4.080346 2.315377 5.573977 0.000000 2.043438 5.755287 2.183053 2.814425 3.336926 4.171920 4.570187 1.102928 4.888186 2.800459 3.589406 4.919951 1.793979 0.000000 6.172568 2.701748 3.928528 3.462870 3.439412 2.177635 2.186202 5.446628 1.097250 4.733158 4.352424 2.488357 5.905642 5.966729 0.000000 3.678108 6.285478 2.994578 2.185981 4.293002 3.209019 4.913139 3.173689 4.453984 1.108661 5.082922 3.383562 4.164691 2.599894 5.318126 0.000000 4.197268 6.276063 3.475159 2.174246 4.636258 2.662222 4.901301 4.075372 4.068643 1.104071 5.602209 2.401572 5.152660 3.900160 4.742769 1.781829 0.000000 2.555234 6.299483 2.815145 2.178412 4.180305 3.360664 4.923377 2.790077 4.573291 1.104138 4.910996 3.635854 3.895834 2.636518 5.493264 1.779397 1.792944 0.000000 5.960885 1.015209 4.081973 4.879173 2.674710 4.559869 2.108680 5.074389 3.378337 6.382233 2.477330 5.509943 4.788219 5.905330 3.713677 6.816908 6.973796 6.780261 0.000000 6.739166 1.015243 4.577966 4.881989 3.376685 4.075473 2.106988 5.891987 2.675004 6.380753 3.703274 4.780476 5.895124 6.632077 2.488608 6.889766 6.715506 6.958937 1.743322 0.000000 0.991277 5.459481 2.608790 3.355291 3.315654 4.436814 4.441382 2.022680 4.896810 3.698173 3.437716 5.237306 2.477082 2.866161 5.910404 4.320047 4.529035 3.051194 5.541542 6.323633 0.000000 2.1513995 0.9650288 0.7035161 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.22D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.624705364296 -440.689340418849 -0.064635054552 -440.823553775413 -0.134213356564 -440.830858833129 -0.007305057716 -440.836427788676 -0.005568955547 -440.837072054101 -0.000644265425 -440.837083575407 -0.000011521305 -440.837086094831 -0.000002519424 -440.836936707539 0.000149387291 -440.836936644097 0.000000063442 -440.836936860971 -0.000000216874 -440.836936902572 -0.000000041601 -440.836936905823 -0.000000003251 -440.836936905841 -0.000000000018 -440.836936905876 -0.000000000035 -440.836936905865 0.000000000011 -440.836936906 16 4.390608617040e+02 -2.050949817203e+03 6.593892948482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210288. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16009467e+00 -2.25053363e-01 3.06790218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024917343 0.002051563 -0.014342547 -0.007314566 0.006466953 0.007074249 -0.002215115 -0.009540853 0.007451577 -0.001574842 0.009250458 -0.003760147 0.003090725 0.001565287 -0.000477990 -0.002994854 0.003779605 -0.000407240 0.017124883 -0.009405107 -0.006532483 0.000128070 -0.000095252 0.011328391 0.005621763 -0.002566056 0.000143890 -0.015940707 0.001915725 -0.001868051 0.000063350 -0.006939611 0.001254988 -0.000952655 0.004074889 -0.000698174 0.006543028 -0.000191044 0.005583398 0.003940075 -0.002201251 0.000580664 0.006400513 0.002158635 -0.001676775 -0.002608167 0.002569182 0.005816915 0.003016401 0.004988743 -0.001548118 0.000570690 0.000084609 0.001683369 -0.001475694 -0.012375078 0.001478046 0.009408063 0.006994863 -0.004125117 0.004086382 -0.002586262 -0.006958844 0.024917343 0.006665660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.844803723542 -440.844815858651 -0.000012135110 -440.844815827046 0.000000031605 -440.844815904483 -0.000000077437 -440.844815916594 -0.000000012111 -440.844815917820 -0.000000001227 -440.844815917838 -0.000000000017 -440.844815917826 0.000000000012 -440.844815917834 -0.000000000008 -440.844815918 9 4.385941895103e+02 -2.038069348502e+03 6.532882010982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208847. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750825 -14.004662 -9.945694 -9.937688 -9.903169 -9.897535 -9.895696 -9.894701 -9.894356 -9.875425 -0.913988 -0.836287 -0.760709 -0.684445 -0.677532 -0.616947 -0.594383 -0.540865 -0.522251 -0.474239 -0.466074 -0.427558 -0.407205 -0.397913 -0.379627 -0.370564 -0.356831 -0.351589 -0.329644 -0.327587 -0.307683 -0.294674 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-0.02077 -0.04941 0.01937 0.11142 -0.01434 0.01129 -0.01160 -0.00224 -0.09728 0.10943 0.15097 1.10134 0.70553 0.00478 0.07151 0.34201 0.26002 -0.55876 -0.48878 0.15043 0.09180 0.24607 0.08464 0.01834 -0.11172 -0.19595 0.39775 0.10436 0.32028 -0.10233 -0.06364 0.18775 0.29467 0.28212 0.16373 -0.10948 0.21589 0.08654 0.12693 0.06381 -0.04927 0.13975 -0.00416 0.06614 0.12933 0.07754 0.14315 0.28777 0.20680 0.17890 0.11579 0.20060 -0.10370 -0.04611 -0.17984 0.03483 0.01278 -0.20932 0.02366 -0.14395 0.00030 0.18816 -1.63580 0.19767 1.24374 -0.21645 -0.11999 -0.20513 -0.10847 -0.36045 -0.06593 -0.25446 -0.06491 0.19365 0.27256 0.02160 0.26894 0.33690 0.18172 -0.00914 -0.05678 0.02467 0.16472 -0.02630 -0.00110 -0.01918 -0.02003 -0.02051 -0.02910 0.00465 -0.01502 -0.00262 -0.03733 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85946 0.94945 0.90796 1.12712 1.31880 0.97848 0.42075 0.51619 0.23055 1.15902 0.83144 0.80906 0.75439 0.95898 0.97941 1.21885 0.20784 0.22979 0.55736 1.17439 0.81392 0.75369 0.41969 0.89884 0.90587 0.78211 -0.10753 -0.16940 0.21159 1.17438 0.81399 0.75134 0.40163 0.89892 0.89303 0.79150 -0.07249 -0.17090 0.18818 1.17431 0.81407 0.74278 0.55009 0.90372 0.91319 0.81837 0.18010 0.23044 0.28677 1.17441 0.81405 0.75406 0.53370 0.91094 0.92665 0.76951 0.05348 0.19852 0.25044 1.17443 0.81411 0.76801 0.30586 0.85475 0.91217 0.79196 -0.09353 -0.20302 0.15559 1.17439 0.81414 0.73868 0.69707 0.85834 0.94675 0.78870 0.13085 0.21728 0.11114 1.17432 0.81416 0.74437 0.54173 0.92425 0.89096 0.81690 0.18832 0.07860 0.26285 1.17418 0.81431 0.72116 0.73681 0.89859 0.91331 0.92133 0.18866 0.22056 0.24208 0.51559 0.26340 0.51711 0.25737 0.51669 0.28555 0.51583 0.26863 0.51531 0.26908 0.50825 0.26830 0.51212 0.26800 0.50583 0.23177 0.49616 0.20048 0.49598 0.20056 0.48904 0.17419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.441152 -0.706142 0.316817 0.330419 -0.613845 -0.385752 0.519664 -0.477324 -0.436462 -0.830979 0.221012 0.225518 0.197756 0.215533 0.215611 0.223458 0.219881 0.262400 0.303356 0.303460 0.336769 0.00000 1.39361302e+00 -4.08743823e-01 -2.10937731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5422 -1.0389 -0.0536 3.6918 -57.8846 -52.4559 -61.5567 -5.4318 -2.4668 -0.9263 -0.5856 4.8432 -4.2576 -5.4318 -2.4668 -0.9263 107.0927 -10.1381 -10.6604 19.1023 2.4840 -2.1085 -6.4793 -4.8636 -4.9389 -4.9420 -1294.2533 -596.4790 -126.2999 -64.4531 -17.8923 -2.5195 7.9135 31.6530 31.3691 -314.8634 -242.5741 -129.1561 1.9080 15.5760 20.9028 0 -440.8448159 2.5E-9 5.119E-5 -0.4353554,3.6007924,-3.165437,-4.0383904,-1.8340369,-0.6886973 C01 [X(C8H11N1O1)] 1.393613 -0.4087438 -0.0210938 @ -0.000081501 -0.000030661 -0.000184808 0.000007454 -0.000008220 -0.000029570 -0.000044988 -0.000015205 -0.000001961 -0.000005610 0.000019611 0.000000161 -0.000054041 -0.000026098 -0.000001096 -0.000044313 -0.000008125 -0.000007325 0.000010751 0.000041928 -0.000011805 0.000225270 0.000041508 0.000217239 0.000004188 -0.000009930 -0.000000121 0.000047513 -0.000015284 0.000052424 0.000021079 0.000021651 0.000007509 0.000006125 -0.000009973 0.000005967 -0.000022185 0.000012232 -0.000031907 -0.000011112 -0.000012590 0.000000057 -0.000012739 0.000002940 0.000007905 -0.000004172 -0.000007767 -0.000028639 -0.000023537 -0.000008343 -0.000003497 -0.000005650 0.000003394 -0.000018959 0.000014114 0.000023171 0.000006867 -0.000006947 -0.000006371 0.000002570 -0.000019699 -0.000007868 0.000018993 126.0917 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292097 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000292097-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 000292097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000054 0.019252 0.004213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.159328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.3421501703 122 284 122 37 37 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 21 21 21 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 0 126.0917 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854147 0.000000 2.503716 3.753532 0.000000 3.191292 4.281702 1.428328 0.000000 3.505033 2.455309 1.413965 2.467312 0.000000 4.471373 3.739502 2.431624 1.416220 2.799167 0.000000 4.731583 1.398725 2.476255 2.882994 1.423598 2.455053 0.000000 1.484621 4.976611 1.518730 2.563969 2.522741 3.839247 3.848987 0.000000 5.110671 2.456633 2.831357 2.476514 2.439435 1.410345 1.422412 4.349414 0.000000 3.256885 5.801309 2.572910 1.519813 3.868319 2.555804 4.402623 3.002942 3.865848 0.000000 3.671313 2.691219 2.172623 3.456486 1.099046 3.898173 2.183391 2.702845 3.437609 4.743718 0.000000 5.231019 4.617760 3.427590 2.169741 3.896336 1.097208 3.441403 4.727841 2.164379 2.749104 4.995358 0.000000 2.135588 4.911252 2.168633 3.467815 2.600724 4.595451 4.021137 1.109768 4.828943 4.080347 2.315378 5.573977 0.000000 2.043438 5.755287 2.183052 2.814424 3.336926 4.171920 4.570187 1.102928 4.888185 2.800459 3.589406 4.919951 1.793980 0.000000 6.172568 2.701748 3.928528 3.462869 3.439412 2.177634 2.186202 5.446628 1.097250 4.733158 4.352423 2.488357 5.905642 5.966729 0.000000 3.678108 6.285478 2.994578 2.185981 4.293002 3.209020 4.913139 3.173689 4.453984 1.108661 5.082923 3.383562 4.164692 2.599894 5.318126 0.000000 4.197269 6.276064 3.475159 2.174247 4.636259 2.662223 4.901302 4.075373 4.068644 1.104071 5.602209 2.401572 5.152661 3.900160 4.742770 1.781830 0.000000 2.555235 6.299483 2.815145 2.178412 4.180304 3.360664 4.923377 2.790077 4.573290 1.104138 4.910996 3.635854 3.895834 2.636518 5.493264 1.779397 1.792944 0.000000 5.960884 1.015209 4.081973 4.879173 2.674710 4.559869 2.108680 5.074388 3.378337 6.382233 2.477330 5.509943 4.788219 5.905329 3.713677 6.816909 6.973797 6.780260 0.000000 6.739166 1.015243 4.577967 4.881989 3.376686 4.075473 2.106989 5.891987 2.675004 6.380753 3.703275 4.780476 5.895125 6.632077 2.488608 6.889767 6.715507 6.958937 1.743323 0.000000 0.991276 5.459481 2.608790 3.355291 3.315653 4.436813 4.441381 2.022680 4.896809 3.698173 3.437716 5.237305 2.477082 2.866161 5.910403 4.320046 4.529035 3.051194 5.541542 6.323633 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:10,6,9,5,8,4,3,7,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s3;s6s7;s4;s5;s6;s8;s8;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1513994 0.9650289 0.7035162 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.22D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.641682084885 -440.700786271616 -0.059104186732 -440.828864800305 -0.128078528688 -440.837142759038 -0.008277958733 -440.844027849261 -0.006885090223 -440.844756905775 -0.000729056514 -440.844772901039 -0.000015995265 -440.844775938913 -0.000003037873 -440.844838792008 -0.000062853095 -440.844838699930 0.000000092078 -440.844838985665 -0.000000285735 -440.844839051808 -0.000000066143 -440.844839057186 -0.000000005378 -440.844839057272 -0.000000000087 -440.844839057301 -0.000000000029 -440.844839057312 -0.000000000011 -440.844839057 16 4.385940597207e+02 -2.038069197614e+03 6.532881486660e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209051. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206891. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 2.76D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 6.83D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 2.26D-01 4.85D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 6.20D-05 1.22D-03. 37 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 3.26D-09 6.49D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 3.41D-13 6.04D-08. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 3.06D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.57D-15 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.110 6.928 105.024 -5.146 4.048 55.763 248.185 16.429 203.760 -11.993 11.776 87.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.200S 2018-04-10T10:20:20.000+02:00 -18.75082 -14.00467 -9.94570 -9.93769 -9.90317 -9.89754 -9.89570 -9.89470 -9.89436 -9.87543 -0.91398 -0.83629 -0.76072 -0.68445 -0.67753 -0.61695 -0.59438 -0.54087 -0.52225 -0.47424 -0.46608 -0.42756 -0.40721 -0.39791 -0.37963 -0.37056 -0.35683 -0.35159 -0.32964 -0.32759 -0.30768 -0.29467 -0.27064 -0.25345 -0.21913 -0.20879 -0.16440 -0.03492 -0.01282 0.05805 0.06184 0.10126 0.10362 0.10554 0.11274 0.12687 0.14320 0.15233 0.15617 0.16660 0.17481 0.18057 0.19149 0.20576 0.22748 0.24601 0.25296 0.27120 0.28839 0.29083 0.30497 0.30973 0.33117 0.34418 0.35602 0.36997 0.37438 0.38413 0.39205 0.40220 0.40407 0.40977 0.42661 0.43770 0.44826 0.45933 0.47623 0.49141 0.52788 0.53954 0.55863 0.58256 0.64036 0.64352 0.66796 0.68230 0.71842 0.74859 0.76429 0.78847 0.84110 0.85873 0.91022 0.92373 0.94840 0.94970 0.96774 1.02791 1.04513 1.06132 1.09764 1.09942 1.13715 1.15052 1.16538 1.20191 1.23034 1.29902 1.35869 1.41127 1.45665 1.64852 22.29498 22.53698 22.59215 22.62154 22.64898 22.69295 22.70471 22.80523 31.49532 41.48844 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 O N C C C C C C C C H H H H H H H H H H H -0.441158 -0.706141 0.316783 0.330343 -0.613804 -0.385728 0.519634 -0.477317 -0.436436 -0.830906 0.221013 0.225515 0.197760 0.215525 0.215605 0.223459 0.219882 0.262381 0.303360 0.303468 0.336762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.104395 -0.099313 0.316783 0.330343 -0.392792 -0.160214 0.519634 -0.064032 -0.220831 -0.125183 0.00000 -1.41580472e+00 -3.24313574e-01 4.15087723e-03 1.32109512e+02 6.92801573e+00 1.05024148e+02 -5.14566312e+00 4.04750068e+00 5.57634468e+01 -7.6574 -0.0010 -0.0009 -0.0008 6.6638 14.5700 81.6722 122.6267 138.7015 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 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