Gaussian 09 GINC-KIMIK2075 CBGUSER 000076646 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29026.inp" -scrdir="/scratch/" chk=000076646.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 20 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 18 19 1.4209 0.9725 1.4578 1.4641 1.4641 1.5252 1.098 1.0975 1.5228 1.0977 1.0954 1.0946 1.0947 1.094 1.0961 1.0971 1.0957 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.0459 110.6216 110.6329 110.2695 110.3084 111.3729 109.5483 110.0669 108.3475 107.0959 111.5269 110.6637 112.3079 109.3612 106.5892 106.1602 108.8671 108.4794 108.5722 110.9009 110.9434 109.0134 112.0012 112.5148 110.291 109.331 104.7763 107.5514 110.6251 112.1455 110.5805 108.4036 106.5172 108.3695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 12 13 4 8 9 4 8 9 14 15 16 14 15 16 17 18 19 17 18 19 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 13 -179.9935 -59.2157 59.1216 -61.4386 61.0892 179.38 176.0672 -61.405 56.8858 72.3753 -51.2643 -171.3504 -164.9186 71.4418 -48.6443 -176.8281 62.0156 -59.0657 60.4724 -60.6838 178.2349 -179.1028 -57.121 61.3207 57.606 179.5879 -61.9705 -59.1941 62.7878 -178.7706 179.3642 60.0856 -61.2173 56.6335 -62.645 176.052 -57.7286 -177.0072 61.6899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11511 LenC2= 2276 LenP2D= 8293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.51D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00365 0.00541 0.00830 0.00861 0.01164 0.02528 0.03734 0.04408 0.04981 0.05492 0.05606 0.06146 0.07043 0.07105 0.07509 0.07693 0.08342 0.09635 0.11509 0.12204 0.12965 0.13595 0.15911 0.16000 0.16016 0.16029 0.16050 0.16295 0.17494 0.18297 0.19428 0.21834 0.24136 0.25414 0.30316 0.30586 0.33373 0.33952 0.33977 0.33990 0.34062 0.34120 0.34162 0.34199 0.34271 0.34276 0.34428 0.35694 0.36650 0.38027 0.40841 0.42750 0.52976 RFO step: Lambda=-7.50655316D-08. 1 2 3 0.00260202 0.00000568 0.00000000 0.00000598 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.78483 1.87141 2.80149 2.79130 2.79137 2.91575 2.12523 2.09552 2.89381 2.08851 2.08918 2.10218 2.10341 2.08369 2.11909 2.08761 2.08791 2.11864 2.08827 1.91056 1.97788 1.94782 1.94893 1.97508 1.94476 1.86860 1.90788 1.90081 1.86248 1.94898 1.90352 1.94036 1.90898 1.88238 1.87808 1.86395 1.93360 1.93182 1.92140 1.92321 1.89017 1.92665 1.97473 1.90824 1.88718 1.87933 1.88490 1.91403 1.98120 1.91467 1.88263 1.88468 1.88395 -3.12026 -1.02778 1.06927 -1.10742 1.05095 3.08134 2.95753 -1.16727 0.86312 1.05998 -1.05749 3.12429 -3.00557 1.16016 -0.94125 -3.06045 1.11580 -0.99328 0.98891 -1.11802 3.05608 -2.95435 -0.84252 1.22558 1.15034 -3.02101 -0.95292 -0.87844 1.23339 -2.98170 -3.08007 1.10280 -0.98089 1.09446 -1.00585 -3.08954 -0.94324 -3.04355 1.15595 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00050 0.00000 0.00003 0.00018 0.00010 -0.00022 0.00005 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00004 -0.00004 -0.00009 -0.00006 -0.00003 -0.00002 0.00010 -0.00013 -0.00034 0.00009 -0.00011 -0.00005 0.00005 -0.00016 0.00013 0.00017 -0.00022 0.00013 -0.00010 0.00009 -0.00010 0.00021 0.00022 0.00026 0.00010 -0.00011 -0.00025 -0.00022 -0.00002 -0.00005 -0.00015 -0.00003 0.00021 0.00005 -0.00008 -0.00009 -0.00002 0.00010 0.00014 -0.00003 0.00311 0.00326 0.00323 0.00215 0.00181 0.00202 0.00241 0.00208 0.00228 0.00084 0.00092 0.00100 0.00034 0.00043 0.00051 0.00049 0.00049 0.00060 0.00087 0.00087 0.00098 0.00049 0.00055 0.00084 0.00077 0.00082 0.00111 0.00058 0.00063 0.00092 0.00212 0.00173 0.00223 0.00204 0.00165 0.00214 0.00179 0.00140 0.00190 0.00013 0.00002 0.00008 -0.00009 0.00003 0.00015 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00006 -0.00016 0.00007 -0.00005 -0.00019 0.00004 0.00019 -0.00007 0.00009 0.00006 -0.00007 -0.00008 -0.00002 0.00001 0.00000 -0.00011 -0.00018 0.00006 0.00016 0.00006 -0.00014 0.00004 -0.00007 0.00001 0.00016 0.00002 0.00015 -0.00003 -0.00016 0.00000 0.00008 -0.00004 0.00205 0.00206 0.00195 0.00060 0.00068 0.00045 0.00075 0.00082 0.00060 0.00046 0.00052 0.00053 0.00042 0.00049 0.00049 -0.00018 -0.00027 -0.00009 -0.00013 -0.00022 -0.00003 0.00072 0.00073 0.00073 0.00071 0.00071 0.00071 0.00066 0.00067 0.00067 0.00024 0.00033 0.00012 0.00015 0.00024 0.00003 0.00019 0.00029 0.00008 -0.00037 0.00003 0.00011 0.00010 0.00014 -0.00007 0.00006 0.00001 0.00007 -0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00001 -0.00008 -0.00003 0.00000 -0.00005 0.00007 -0.00012 -0.00028 -0.00006 -0.00004 -0.00011 -0.00014 -0.00011 0.00032 0.00010 -0.00013 0.00019 -0.00017 0.00001 -0.00011 0.00022 0.00022 0.00016 -0.00008 -0.00005 -0.00009 -0.00016 -0.00016 -0.00001 -0.00022 -0.00002 0.00037 0.00007 0.00007 -0.00012 -0.00018 0.00010 0.00022 -0.00007 0.00516 0.00532 0.00517 0.00275 0.00249 0.00246 0.00316 0.00290 0.00288 0.00129 0.00145 0.00152 0.00077 0.00092 0.00100 0.00031 0.00021 0.00052 0.00074 0.00065 0.00095 0.00122 0.00128 0.00157 0.00147 0.00153 0.00182 0.00124 0.00130 0.00159 0.00235 0.00206 0.00234 0.00219 0.00189 0.00218 0.00199 0.00169 0.00198 2.78446 1.87143 2.80160 2.79140 2.79151 2.91568 2.12529 2.09553 2.89389 2.08848 2.08914 2.10217 2.10345 2.08363 2.11910 2.08753 2.08787 2.11864 2.08822 1.91062 1.97776 1.94754 1.94887 1.97504 1.94465 1.86846 1.90777 1.90113 1.86258 1.94885 1.90372 1.94019 1.90899 1.88226 1.87830 1.86417 1.93376 1.93174 1.92135 1.92312 1.89001 1.92649 1.97472 1.90802 1.88715 1.87970 1.88497 1.91411 1.98108 1.91449 1.88273 1.88490 1.88388 -3.11510 -1.02246 1.07444 -1.10468 1.05344 3.08381 2.96070 -1.16438 0.86600 1.06127 -1.05604 3.12581 -3.00480 1.16108 -0.94026 -3.06014 1.11601 -0.99276 0.98965 -1.11738 3.05703 -2.95313 -0.84124 1.22714 1.15182 -3.01948 -0.95110 -0.87720 1.23469 -2.98011 -3.07772 1.10486 -0.97854 1.09665 -1.00396 -3.08736 -0.94125 -3.04186 1.15793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000017 0.008970 0.002602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.961858e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 20 3 6 7 4 8 9 5 10 11 12 13 14 15 16 17 18 19 1.4737 0.9903 1.4825 1.4771 1.4771 1.5429 1.1246 1.1089 1.5313 1.1052 1.1055 1.1124 1.1131 1.1026 1.1214 1.1047 1.1049 1.1211 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 6 2 2 2 4 4 8 3 3 3 5 5 10 1 1 1 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 20 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 109.4668 113.3239 111.6019 111.6655 113.164 111.4265 107.0628 109.3135 108.9083 106.7122 111.6683 109.0639 111.1743 109.3768 107.8522 107.6061 106.7967 110.7871 110.685 110.0883 110.1918 108.2985 110.3889 113.1437 109.3343 108.1272 107.6775 107.997 109.666 113.5143 109.7024 107.8669 107.9841 107.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 12 13 4 8 9 4 8 9 14 15 16 14 15 16 17 18 19 17 18 19 5 10 11 5 10 11 5 10 11 1 12 13 1 12 13 1 12 -178.7775 -58.8873 61.2647 -63.4508 60.2151 176.548 169.4542 -66.8799 49.453 60.7322 -60.5895 179.0085 -172.2062 66.4722 -53.9299 -175.3512 63.9306 -56.9107 56.6601 -64.0581 175.1006 -169.2718 -48.2728 70.2204 65.9096 -173.0914 -54.5982 -50.3308 70.6682 -170.8386 -176.4752 63.1856 -56.2006 62.7081 -57.6311 -177.0174 -54.0436 -174.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0596 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.843551 0.000000 3.754684 1.457797 0.000000 2.395273 2.448440 1.525217 0.000000 1.420930 3.802179 2.519850 1.522786 0.000000 5.105180 1.464115 2.402548 2.883335 4.284407 0.000000 6.112562 1.464097 2.402699 3.754927 4.921021 2.402594 0.000000 4.059095 2.120690 1.097961 2.163561 2.749551 2.683722 2.686439 0.000000 4.031741 2.097710 1.097509 2.141181 2.735439 3.355664 2.622734 1.765936 0.000000 2.617902 2.692378 2.170941 1.097742 2.152273 3.242495 4.038915 3.078647 2.502087 0.000000 2.582603 2.748471 2.189664 1.095425 2.114555 2.584371 4.126946 2.545649 3.074288 1.753385 0.000000 2.050181 4.118963 2.779774 2.169424 1.094623 4.906184 5.059656 3.102187 2.541252 2.516099 3.040938 0.000000 2.051381 4.134847 2.789403 2.169992 1.094670 4.464136 5.110345 2.567474 3.117515 3.069146 2.467402 1.782486 0.000000 4.606717 2.130893 2.784256 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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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13230 0.85952 0.94366 0.90162 0.97051 1.19633 1.29741 0.18656 0.44757 0.49764 1.15939 0.83088 0.83726 0.72396 0.90353 0.89958 1.21785 0.04912 0.02486 0.39519 1.17430 0.81420 0.73372 0.60288 0.82882 0.90557 0.91799 0.02879 0.15521 0.20467 1.17423 0.81419 0.72739 0.59771 0.85787 0.90378 0.92987 0.04389 0.15329 0.19478 1.17434 0.81424 0.74500 0.59375 0.80133 0.87990 0.93313 0.06239 0.15113 0.19060 1.17424 0.81431 0.73477 0.68468 0.95383 0.83102 0.91698 0.23486 0.11028 0.20095 1.17426 0.81429 0.73621 0.67160 0.85447 0.90741 0.93537 0.14303 0.19467 0.20515 0.52038 0.30659 0.52058 0.26076 0.51284 0.24911 0.51855 0.25110 0.52481 0.29020 0.52458 0.29093 0.51851 0.23553 0.51766 0.29089 0.51664 0.26234 0.51712 0.25388 0.51841 0.29272 0.51737 0.25452 0.50072 0.15719 -0.1064 -1.6044 1.9976 2.5643 -40.0503 -44.0588 -47.3963 -5.7193 2.4218 0.5211 3.7849 -0.2237 -3.5612 -5.7193 2.4218 0.5211 30.9706 0.7130 -2.5740 -0.8434 -17.8791 11.5306 5.8187 -0.1754 -4.1143 -0.0416 -1023.8297 -228.5318 -94.5313 -64.3115 58.8222 4.0617 2.1663 -1.0264 -0.5735 -248.0183 -232.1284 -56.4908 1.5363 3.0362 2.5014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.935529 0.000000 3.803942 1.482487 0.000000 2.412665 2.525473 1.542948 0.000000 1.473666 3.865085 2.543723 1.531341 0.000000 5.321794 1.477093 2.472561 3.046913 4.504197 0.000000 6.196560 1.477129 2.447870 3.829239 4.964810 2.444329 0.000000 4.135230 2.163483 1.124625 2.189357 2.840899 2.768794 2.791534 0.000000 4.082732 2.095745 1.108901 2.172383 2.703586 3.399865 2.578262 1.792118 0.000000 2.669991 2.690576 2.171653 1.105189 2.165518 3.274313 4.028185 3.098128 2.566816 0.000000 2.574184 2.889170 2.198911 1.105546 2.145982 2.845325 4.278319 2.505432 3.097764 1.784045 0.000000 2.138406 4.126500 2.821699 2.180067 1.112427 5.056776 5.034150 3.269509 2.524469 2.492200 3.075739 0.000000 2.137625 4.199129 2.767180 2.181882 1.113077 4.749038 5.149212 2.604563 2.974284 3.092280 2.528854 1.803872 0.000000 4.722745 2.128958 2.745798 2.709542 4.185348 1.102639 3.399391 3.146304 3.750600 2.820687 2.239527 4.870584 4.549721 0.000000 5.636409 2.177459 2.794968 3.484480 4.768341 1.121375 2.807997 2.619942 3.772863 3.997917 3.123654 5.420355 4.754581 1.800749 0.000000 6.299487 2.117236 3.417825 4.029991 5.525068 1.104715 2.643760 3.775214 4.205220 4.060157 3.854821 6.006924 5.831212 1.782128 1.800937 0.000000 7.027611 2.121588 3.402338 4.630236 5.891408 2.670127 1.104873 3.804371 3.586312 4.661203 4.981601 5.977685 6.154118 3.647505 3.142843 2.389129 0.000000 6.577486 2.181816 2.795230 4.275248 5.279549 2.793976 1.121135 2.673423 2.997963 4.716130 4.603858 5.429850 5.226663 3.826714 2.695678 3.078937 1.799382 0.000000 6.275281 2.122193 2.674836 4.055612 4.972324 3.398345 1.105064 3.139409 2.320737 4.168140 4.739902 4.795643 5.207672 4.228015 3.824563 3.641947 1.787696 1.800398 0.000000 0.990307 5.786891 4.551388 3.286861 2.031037 6.245038 6.969156 4.785548 4.687511 3.571496 3.500881 2.404840 2.418161 5.687656 6.500930 7.244203 7.852998 7.299118 6.961252 0.000000 6.6198767 1.0122532 0.9183386 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= 95 95 95 95 95 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2346 NPrTT= 11511 LenC2= 2272 LenP2D= 8245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.97D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -327.636948972325 -327.686282877127 -0.049333904803 -327.818033702196 -0.131750825069 -327.822175363569 -0.004141661373 -327.824366405213 -0.002191041644 -327.824374189333 -0.000007784120 -327.824376530438 -0.000002341105 -327.824443729718 -0.000067199280 -327.824443769618 -0.000000039901 -327.824443790818 -0.000000021200 -327.824443800841 -0.000000010023 -327.824443801022 -0.000000000181 -327.824443801045 -0.000000000024 -327.824443801044 0.000000000002 -327.824443801 14 3.266758616692e+02 -1.417278221486e+03 4.364153992054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11825605. IVT= 47390 IEndB= 47390 NGot= 402653184 MDV= 391764299 LenX= 391764299 LenY= 391754642 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18784868e-02 -6.31208275e-01 7.85910877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014302816 0.024799112 -0.014330998 -0.008246706 0.001511186 -0.005426493 0.010107789 0.002751424 -0.013608186 0.012683632 -0.001600598 0.003663878 -0.014144435 -0.007781415 0.001022330 -0.007667011 0.009918613 -0.011118473 -0.003597565 -0.002121203 -0.009575853 0.000181146 -0.001284267 0.016572942 -0.001893856 -0.006292345 -0.002893945 -0.001276158 -0.002185366 -0.005101555 -0.001679805 0.004975247 0.003557243 -0.005287952 -0.013666531 -0.002100243 -0.006670323 -0.004148951 0.012571519 0.006215606 0.001466190 -0.000597191 0.002059719 0.001329894 0.014996305 -0.006327239 -0.000846329 -0.001277299 -0.004357934 0.003938579 -0.001569852 -0.004057770 -0.002999482 0.014746291 0.002467723 -0.005751794 -0.001792210 0.017188322 -0.002011965 0.002261788 0.024799112 0.008194302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -327.832680169200 -327.832705260304 -0.000025091104 -327.832705307427 -0.000000047123 -327.832705559100 -0.000000251673 -327.832705584079 -0.000000024979 -327.832705585855 -0.000000001777 -327.832705585871 -0.000000000015 -327.832705585873 -0.000000000002 -327.832705586 8 3.261560053611e+02 -1.405005263587e+03 4.306453296249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11824274. IVT= 47390 IEndB= 47390 NGot= 402653184 MDV= 391764299 LenX= 391764299 LenY= 391754642 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= 4656 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 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 -18.753548 -13.984216 -9.940689 -9.915774 -9.905916 -9.903607 -9.884523 -0.918090 -0.829867 -0.698288 -0.630594 -0.614702 -0.542510 -0.509299 -0.449598 -0.427813 -0.415696 -0.396096 -0.389379 -0.349423 -0.344344 -0.337018 -0.318394 -0.309221 -0.300208 -0.285553 -0.271086 -0.212819 -0.155086 0.040127 0.077092 0.089503 0.110323 0.111440 0.120325 0.132862 0.149765 0.156250 0.160796 0.170914 0.175875 0.191934 0.195377 0.204330 0.213024 0.228690 0.237274 0.250035 0.262782 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0.16948 0.11185 0.35248 -0.49550 -1.28369 -0.01511 -1.51907 -0.48864 -0.26510 0.05896 0.11588 0.03929 0.08240 -0.01058 0.05324 -0.09558 0.04404 0.07480 -0.26700 0.41884 -0.06662 -0.25529 -0.08273 0.04752 -0.03677 -0.00561 -0.00039 -0.01724 -0.03280 -0.01182 -0.03932 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13238 0.85948 0.94627 0.91838 0.95692 1.15417 1.31861 0.20167 0.44484 0.52000 1.15941 0.83093 0.83446 0.72835 0.89548 0.89169 1.21815 0.06951 0.03645 0.41440 1.17437 0.81424 0.73126 0.61963 0.81785 0.89868 0.90163 0.03094 0.14742 0.19150 1.17427 0.81422 0.72750 0.60068 0.84930 0.89359 0.92933 0.04093 0.14997 0.20377 1.17444 0.81425 0.74246 0.61729 0.77725 0.86348 0.93040 0.06535 0.14541 0.19833 1.17429 0.81435 0.73339 0.69184 0.94551 0.81504 0.91492 0.22579 0.10473 0.20609 1.17431 0.81433 0.73466 0.68002 0.85015 0.89241 0.92795 0.14336 0.18113 0.21420 0.51016 0.32089 0.51602 0.28364 0.50965 0.25759 0.51327 0.26314 0.51561 0.29725 0.51553 0.30113 0.51517 0.24386 0.50814 0.30930 0.51330 0.26761 0.51333 0.26427 0.50858 0.30702 0.51377 0.26281 0.49094 0.16832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C H H H H H H H H H H H H H -0.452717 -0.078826 -0.327513 -0.383546 -0.328653 -0.625946 -0.612522 0.168953 0.200347 0.232760 0.223593 0.187147 0.183333 0.240979 0.182559 0.219091 0.222394 0.184399 0.223425 0.340744 0.00000 -4.49901819e-02 -6.79319332e-01 6.29920806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1144 -1.7267 1.6011 2.3575 -39.7541 -44.0506 -47.5081 -6.1886 1.6905 0.4845 4.0169 -0.2797 -3.7372 -6.1886 1.6905 0.4845 33.5506 -0.3767 -4.6543 -0.3761 -19.7384 5.3234 4.2713 -0.4342 -4.5275 0.4625 -1053.8634 -242.9314 -94.5382 -63.9948 46.9123 14.5884 3.5809 4.2225 0.3656 -260.0138 -242.1113 -58.5044 0.9038 5.0251 4.4830 0 -327.8327056 9.121E-9 2.744E-5 2.9864362,-0.2079427,-2.7784935,-4.6010565,1.2568298,0.3602202 C01 [X(C5H13N1O1)] -0.0449902 -0.6793193 0.6299208 @ -0.000018689 0.000048360 0.000049154 0.000000301 0.000018081 -0.000022835 0.000060211 -0.000026981 0.000001247 -0.000034322 0.000040003 -0.000022461 -0.000030616 -0.000007282 -0.000019226 -0.000020476 0.000072057 -0.000055912 -0.000059625 -0.000032409 -0.000029816 -0.000008728 0.000001492 0.000011986 -0.000019212 0.000010933 0.000006624 0.000020167 -0.000021939 0.000014313 -0.000014952 -0.000033722 0.000008947 0.000017290 0.000022648 0.000027450 0.000015633 0.000021439 -0.000018495 0.000003930 -0.000037557 0.000015224 0.000010964 0.000003861 0.000000816 0.000009806 -0.000052803 0.000020343 0.000015885 0.000001728 0.000016824 0.000010289 -0.000003115 -0.000005694 0.000025869 0.000016621 0.000026988 0.000016277 -0.000041415 -0.000025475 90.0596 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076646 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12418.inp" -scrdir="/scratch/" chk=000076646-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 000076646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000034 0.015019 0.005078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.564552e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 320.3712159756 96 220 96 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.935530 0.000000 3.803942 1.482487 0.000000 2.412665 2.525474 1.542949 0.000000 1.473666 3.865086 2.543723 1.531341 0.000000 5.321795 1.477093 2.472561 3.046913 4.504197 0.000000 6.196560 1.477128 2.447869 3.829239 4.964810 2.444329 0.000000 4.135230 2.163483 1.124624 2.189357 2.840899 2.768794 2.791534 0.000000 4.082733 2.095745 1.108901 2.172383 2.703586 3.399865 2.578262 1.792118 0.000000 2.669992 2.690576 2.171654 1.105189 2.165518 3.274313 4.028185 3.098128 2.566816 0.000000 2.574185 2.889170 2.198911 1.105546 2.145982 2.845325 4.278318 2.505431 3.097764 1.784045 0.000000 2.138407 4.126499 2.821699 2.180067 1.112427 5.056776 5.034150 3.269509 2.524469 2.492201 3.075740 0.000000 2.137626 4.199129 2.767180 2.181882 1.113077 4.749038 5.149212 2.604563 2.974283 3.092280 2.528854 1.803872 0.000000 4.722745 2.128958 2.745798 2.709541 4.185348 1.102640 3.399391 3.146303 3.750600 2.820687 2.239527 4.870583 4.549720 0.000000 5.636409 2.177459 2.794969 3.484481 4.768342 1.121375 2.807998 2.619943 3.772864 3.997917 3.123654 5.420355 4.754581 1.800749 0.000000 6.299487 2.117236 3.417825 4.029991 5.525068 1.104715 2.643760 3.775214 4.205220 4.060156 3.854820 6.006924 5.831211 1.782129 1.800936 0.000000 7.027611 2.121588 3.402338 4.630237 5.891408 2.670126 1.104872 3.804370 3.586312 4.661202 4.981600 5.977684 6.154117 3.647505 3.142842 2.389129 0.000000 6.577486 2.181816 2.795230 4.275249 5.279550 2.793975 1.121135 2.673424 2.997963 4.716130 4.603858 5.429850 5.226663 3.826714 2.695678 3.078937 1.799381 0.000000 6.275281 2.122192 2.674836 4.055612 4.972324 3.398344 1.105063 3.139409 2.320737 4.168139 4.739901 4.795642 5.207671 4.228014 3.824563 3.641946 1.787695 1.800398 0.000000 0.990307 5.786891 4.551388 3.286860 2.031037 6.245038 6.969155 4.785548 4.687511 3.571496 3.500882 2.404840 2.418162 5.687655 6.500930 7.244203 7.852998 7.299119 6.961252 0.000000 C5H13NO 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 90.0596 AuxInfo=1/0/N:6,7,4,3,5,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;; 6.6198768 1.0122531 0.9183385 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= 2346 NPrTT= 11511 LenC2= 2272 LenP2D= 8245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.97D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -327.657813548202 -327.700220219581 -0.042406671379 -327.824908606151 -0.124688386570 -327.830034116679 -0.005125510528 -327.832648447038 -0.002614330359 -327.832658316546 -0.000009869508 -327.832661718949 -0.000003402403 -327.832711711341 -0.000049992392 -327.832711732189 -0.000000020847 -327.832711774200 -0.000000042011 -327.832711780645 -0.000000006445 -327.832711781413 -0.000000000768 -327.832711781422 -0.000000000010 -327.832711781419 0.000000000003 -327.832711781 14 3.261560133724e+02 -1.405005275426e+03 4.306453342961e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11824438. IVT= 47554 IEndB= 47554 NGot= 939524096 MDV= 928635047 LenX= 928635047 LenY= 928625390 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11822519. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.08D-15 1.59D-09 XBig12= 5.83D+01 2.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.08D-15 1.59D-09 XBig12= 3.67D+00 5.07D-01. 60 vectors produced by pass 2 Test12= 3.08D-15 1.59D-09 XBig12= 6.00D-03 1.62D-02. 60 vectors produced by pass 3 Test12= 3.08D-15 1.59D-09 XBig12= 6.92D-07 1.08D-04. 19 vectors produced by pass 4 Test12= 3.08D-15 1.59D-09 XBig12= 1.85D-11 5.68D-07. 3 vectors produced by pass 5 Test12= 3.08D-15 1.59D-09 XBig12= 4.88D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.128 -0.597 62.611 0.691 -0.756 54.475 105.700 0.105 97.489 0.962 -1.618 89.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352.400S 2017-06-10T03:53:52.000+02:00 -18.75355 -13.98421 -9.94069 -9.91577 -9.90591 -9.90361 -9.88452 -0.91809 -0.82987 -0.69829 -0.63059 -0.61470 -0.54251 -0.50930 -0.44960 -0.42781 -0.41569 -0.39610 -0.38938 -0.34942 -0.34434 -0.33702 -0.31839 -0.30922 -0.30021 -0.28555 -0.27109 -0.21282 -0.15508 0.04013 0.07709 0.08950 0.11032 0.11144 0.12033 0.13286 0.14976 0.15625 0.16080 0.17091 0.17588 0.19193 0.19538 0.20433 0.21302 0.22869 0.23727 0.25004 0.26278 0.26797 0.29541 0.30288 0.32660 0.33096 0.36130 0.37104 0.37330 0.39219 0.40453 0.43222 0.44625 0.48510 0.51020 0.62070 0.66374 0.70653 0.76126 0.79586 0.81984 0.86943 0.87839 0.91064 0.92983 0.96845 0.99200 1.00973 1.02199 1.04323 1.06797 1.09379 1.13242 1.14650 1.15865 1.19796 1.23979 1.26991 1.35055 1.50620 1.65772 22.48004 22.55074 22.59863 22.60995 22.66276 31.53078 41.48622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C H H H H H H H H H H H H H -0.452721 -0.078794 -0.327562 -0.383541 -0.328639 -0.625992 -0.612523 0.168964 0.200359 0.232759 0.223597 0.187142 0.183330 0.240988 0.182575 0.219098 0.222390 0.184398 0.223431 0.340744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.111978 -0.078794 0.041761 0.072815 0.041832 0.016668 0.017696 0.00000 -3.48089213e-02 -6.89998724e-01 6.18795010e-01 8.11279935e+01 -5.97127900e-01 6.26111557e+01 6.90598348e-01 -7.55944115e-01 5.44747294e+01 -15.3268 -0.0010 -0.0010 -0.0008 4.2601 12.9369 59.0353 77.9891 122.8823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.9806 77.9859 122.8737 142.8371 228.7155 238.4648 271.6481 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