Gaussian 09 GINC-KIMIK2029 CBGUSER 000078888 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-987.inp" -scrdir="/scratch/" chk=000078888.chk nprocshared=4 mem=7GB #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 000078888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 6 8 8 8 9 10 10 10 5 5 6 7 8 7 9 7 9 10 11 12 13 14 15 16 17 1.2648 1.2649 1.3663 1.3671 1.4458 1.3145 1.3725 1.3996 1.3751 1.473 1.0927 1.0931 1.0918 1.0805 1.0949 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 1 1 2 3 3 9 3 3 4 3 3 3 11 11 12 4 4 6 6 6 6 15 15 16 3 3 3 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 7 8 8 9 2 7 7 9 10 10 4 5 5 11 12 13 12 13 13 6 14 14 15 16 17 16 17 17 107.4513 126.0993 126.4493 104.756 120.4126 119.7973 119.7902 104.8348 123.5704 131.5948 111.7973 124.5452 123.6572 108.4256 109.0713 110.4315 111.2797 109.4534 108.1822 111.1605 121.1345 127.705 111.1603 110.9785 110.805 108.7628 107.4599 107.5299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 1 1 2 2 3 3 10 10 3 3 3 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 10 9 10 4 5 4 5 11 12 13 11 12 13 3 5 6 14 3 4 3 4 4 14 4 14 15 16 17 15 16 17 -0.0129 -179.9892 179.9082 -0.0681 0.006 179.8434 -179.9148 -0.0773 106.0438 -132.6291 -13.8708 -74.0498 47.2773 166.0356 0.0038 -179.8353 -0.0124 179.9945 -149.8177 30.001 30.158 -150.0234 0.0159 -179.9916 179.9895 -0.018 -56.5484 64.6371 -175.9711 123.4822 -115.3323 4.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2667 LenP2D= 9839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.21D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00348 0.00938 0.01685 0.01730 0.02099 0.02284 0.02759 0.04598 0.07205 0.07462 0.07592 0.07736 0.09243 0.15807 0.15962 0.16003 0.16034 0.16039 0.16218 0.16808 0.22106 0.24232 0.25038 0.25310 0.27438 0.29937 0.32324 0.34235 0.34246 0.34272 0.34357 0.34545 0.34819 0.35928 0.37552 0.40507 0.44524 0.45639 0.48806 0.49941 0.52142 0.62011 0.70797 0.76589 RFO step: Lambda=-2.50512460D-07. 1 2 3 0.00174464 0.00000269 0.00000000 0.00000261 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.42831 2.46977 2.64518 2.65688 2.79051 2.54826 2.61580 2.73117 2.66801 2.83122 2.07923 2.07962 2.07998 2.05548 2.09045 2.09052 2.08200 1.84837 2.18203 2.25279 1.82824 2.16823 2.07018 2.04478 1.84289 2.16813 2.27216 1.96357 2.15721 2.16240 1.92838 1.92855 1.89388 1.88051 1.91689 1.91576 1.94171 2.11633 2.22515 1.95993 1.95915 1.90571 1.87985 1.87757 1.87815 -0.00005 -3.14121 3.13958 -0.00158 -0.00025 3.14084 -3.13977 0.00132 2.11070 -2.09300 0.00821 -1.03333 1.04616 -3.13582 0.00043 -3.14065 -0.00046 3.14133 3.13519 -0.00696 -0.00702 3.13402 0.00032 -3.14149 3.14145 -0.00036 -1.05504 1.06605 -3.13596 2.08710 -2.07500 0.00617 -0.00021 0.00003 0.00008 -0.00008 0.00004 -0.00003 0.00001 -0.00005 0.00007 0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00009 0.00002 0.00007 0.00005 -0.00012 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00013 0.00015 0.00012 -0.00011 0.00000 -0.00015 0.00013 0.00011 -0.00020 -0.00003 -0.00003 0.00007 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 -0.00021 0.00033 -0.00008 -0.00004 0.00008 -0.00004 0.00005 0.00000 -0.00005 0.00015 -0.00022 0.00006 -0.00013 -0.00001 0.00000 -0.00028 0.00037 0.00006 -0.00001 -0.00002 0.00003 0.00004 -0.00010 -0.00006 0.00000 0.00009 0.00005 0.00014 0.00073 -0.00003 0.00056 -0.00010 0.00000 0.00008 0.00018 -0.00078 -0.00122 -0.00116 -0.00100 -0.00144 -0.00137 0.00001 -0.00009 0.00009 0.00036 0.00308 0.00319 0.00293 0.00304 -0.00015 -0.00044 -0.00078 -0.00108 -0.00060 -0.00064 -0.00068 0.00014 0.00010 0.00005 -0.00024 0.00000 0.00014 -0.00016 0.00004 -0.00006 0.00005 -0.00007 0.00017 0.00013 0.00005 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00011 0.00029 -0.00039 0.00003 0.00022 0.00021 -0.00043 -0.00014 0.00018 -0.00004 0.00002 0.00004 -0.00006 0.00010 0.00009 0.00009 0.00031 -0.00042 -0.00018 -0.00001 -0.00017 0.00018 0.00013 0.00012 0.00008 0.00002 -0.00022 -0.00016 -0.00047 -0.00047 0.00015 0.00014 0.00068 0.00023 0.00003 -0.00042 0.00104 0.00154 0.00144 0.00180 0.00230 0.00220 -0.00058 -0.00013 0.00026 0.00013 0.00082 0.00032 0.00155 0.00105 0.00014 0.00028 0.00015 0.00029 -0.00275 -0.00254 -0.00262 -0.00277 -0.00256 -0.00263 -0.00037 0.00015 0.00026 -0.00027 0.00004 -0.00022 0.00018 0.00004 -0.00003 0.00010 0.00002 0.00007 -0.00008 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00004 0.00018 0.00029 -0.00047 -0.00009 0.00018 -0.00009 0.00017 -0.00017 0.00000 -0.00003 0.00008 0.00009 0.00003 -0.00005 -0.00012 -0.00002 -0.00019 0.00021 0.00017 0.00003 0.00002 0.00002 -0.00013 -0.00012 -0.00032 0.00026 0.00012 0.00070 0.00058 0.00022 0.00011 -0.00024 0.00026 0.00032 0.00028 0.00080 0.00086 0.00082 -0.00057 -0.00022 0.00035 0.00049 0.00390 0.00351 0.00448 0.00409 -0.00001 -0.00016 -0.00064 -0.00079 -0.00335 -0.00318 -0.00330 -0.00262 -0.00245 -0.00257 2.42793 2.46991 2.64544 2.65661 2.79055 2.54804 2.61598 2.73121 2.66798 2.83132 2.07925 2.07969 2.07990 2.05545 2.09048 2.09051 2.08199 1.84835 2.18210 2.25273 1.82820 2.16841 2.07047 2.04431 1.84280 2.16831 2.27207 1.96374 2.15704 2.16241 1.92835 1.92863 1.89397 1.88053 1.91684 1.91564 1.94169 2.11614 2.22535 1.96009 1.95918 1.90574 1.87987 1.87743 1.87803 -0.00037 -3.14095 3.13970 -0.00089 0.00033 3.14106 -3.13966 0.00108 2.11095 -2.09268 0.00849 -1.03253 1.04702 -3.13500 -0.00014 -3.14087 -0.00011 -3.14136 3.13909 -0.00345 -0.00253 3.13811 0.00031 3.14153 3.14081 -0.00115 -1.05839 1.06287 -3.13926 2.08447 -2.07745 0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000041 0.008509 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.236268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 6 6 8 8 8 9 10 10 10 5 5 6 7 8 7 9 7 9 10 11 12 13 14 15 16 17 1.285 1.3069 1.3998 1.406 1.4767 1.3485 1.3842 1.4453 1.4119 1.4982 1.1003 1.1005 1.1007 1.0877 1.1062 1.1063 1.1017 -DE/DX = -0.0002|-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 = -0.0001|-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 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 6 6 7 7 1 1 2 3 3 9 3 3 4 3 3 3 11 11 12 4 4 6 6 6 6 15 15 16 3 3 3 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 7 8 8 9 2 7 7 9 10 10 4 5 5 11 12 13 12 13 13 6 14 14 15 16 17 16 17 17 105.9036 125.0208 129.0754 104.7505 124.2306 118.6123 117.1571 105.5899 124.225 130.1852 112.5042 123.5993 123.8966 110.488 110.4977 108.5115 107.745 109.8297 109.7649 111.2518 121.2567 127.4915 112.2956 112.251 109.1894 107.7073 107.5766 107.6103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 1 1 2 2 3 3 10 10 3 3 3 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 9 10 9 10 4 5 4 5 11 12 13 11 12 13 3 5 6 14 3 4 3 4 4 14 4 14 15 16 17 15 16 -0.0028 -179.9782 179.8847 -0.0908 -0.0142 179.9569 -179.8954 0.0757 120.9341 -119.9199 0.4702 -59.2054 59.9407 -179.6692 0.0249 -179.9461 -0.0265 -180.0148 179.6332 -0.399 -0.4019 179.5659 0.0184 180.0058 179.9918 -0.0208 -60.4492 61.0804 -179.6774 119.5817 -118.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.07240000000002 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.195257 0.000000 3.530987 2.862417 0.000000 2.814363 3.475819 2.220726 0.000000 1.264762 1.264860 2.449038 2.392903 0.000000 4.470596 4.152571 1.366324 2.266512 3.555354 0.000000 2.306001 2.306002 1.367128 1.314518 1.399559 2.203690 0.000000 4.194339 2.850622 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13273 0.85882 0.99164 0.92685 1.13914 1.13266 1.02679 0.31693 0.31240 0.33249 1.13268 0.85890 0.98390 0.92722 1.32555 0.94179 1.05090 0.42867 0.21238 0.35400 1.15914 0.83103 0.83766 0.65918 0.99413 1.00504 1.12197 0.07721 0.08239 0.39187 1.15976 0.83030 0.89377 0.72612 0.99737 1.07648 0.85728 -0.00270 0.18000 0.27015 1.15950 0.83060 0.89532 0.57303 1.01163 0.97482 0.99051 0.17009 0.07189 0.25738 1.17433 0.81413 0.76839 0.24320 0.86349 0.90348 0.83297 -0.17084 -0.05991 0.20776 1.17406 0.81437 0.77463 0.15288 0.81934 0.87875 0.95158 -0.02735 0.14849 0.19498 1.17417 0.81437 0.73768 0.70730 0.98547 0.75727 0.98267 0.18656 0.06817 0.22684 1.17428 0.81418 0.75823 0.51247 0.85844 0.95029 0.83636 0.12463 0.17913 0.23416 1.17411 0.81434 0.72391 0.70409 0.88745 0.94192 0.94089 0.15872 0.24877 0.20161 0.51084 0.21500 0.51130 0.22995 0.51560 0.24241 0.51680 0.20742 0.51032 0.24174 0.51014 0.24244 0.50883 0.23061 -7.0418 3.3032 -0.4626 7.7918 -61.3370 -58.8849 -57.6506 0.1136 0.2281 -2.1440 -2.0462 0.4060 1.6402 0.1136 0.2281 -2.1440 -38.8036 2.6059 0.4483 -12.1551 -6.1139 1.7367 7.9929 0.3313 -1.2073 -3.2944 -1202.4702 -498.6504 -83.4505 12.1939 5.2720 19.7867 1.1470 -0.3218 4.0396 -280.7984 -210.2433 -97.2732 -11.8727 -4.3783 -1.1702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.291021 0.000000 3.652952 2.819861 0.000000 2.812704 3.607462 2.290514 0.000000 1.285004 1.306944 2.512864 2.465975 0.000000 4.573614 4.174288 1.399770 2.307844 3.634152 0.000000 2.349210 2.349728 1.405962 1.348481 1.445274 2.239339 0.000000 4.417022 2.770438 1.476675 3.723105 3.137087 2.551926 2.602819 0.000000 4.146245 4.490484 2.239403 1.384220 3.567553 1.411852 2.164480 3.674246 0.000000 6.038716 5.356740 2.561853 3.771461 5.021856 1.498219 3.690216 3.090001 2.639655 0.000000 4.393144 2.558919 2.128040 4.140727 3.151134 3.270127 2.941662 1.100281 4.267802 3.847297 0.000000 4.405606 2.567481 2.128317 4.141959 3.161133 3.264872 2.946142 1.100486 4.264438 3.837989 1.777576 0.000000 5.457340 3.868047 2.103363 4.370743 4.190684 2.631443 3.451957 1.100677 3.977847 2.581618 1.801042 1.800493 0.000000 4.963830 5.545957 3.300417 2.159087 4.550640 2.246292 3.200500 4.697839 1.087715 3.053630 5.302490 5.297767 4.877574 0.000000 6.446372 5.550192 2.921765 4.382386 5.368143 2.173921 4.142309 3.113172 3.362097 1.106218 3.621817 4.025904 2.432293 3.813007 0.000000 6.448756 5.551296 2.924994 4.380129 5.369822 2.173401 4.143082 3.119516 3.358136 1.106255 4.040548 3.614542 2.445828 3.806743 1.786600 0.000000 6.653294 6.260154 3.441048 4.101351 5.763911 2.131578 4.352283 4.161785 2.771635 1.101748 4.895366 4.887796 3.681149 2.767543 1.781476 1.781889 0.000000 2.6126904 1.0563537 0.7594586 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2660 LenP2D= 9762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.35D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.375988020692 -508.469886730428 -0.093898709736 -508.438637006149 0.031249724279 -507.660153714329 0.778483291820 -507.660148097565 0.000005616764 -508.039655133360 -0.379507035796 -508.269609626856 -0.229954493496 -508.637871204879 -0.368261578024 -508.651557779476 -0.013686574596 -508.691402162949 -0.039844383473 -508.695239192528 -0.003837029580 -508.695968599390 -0.000729406862 -508.695998921582 -0.000030322192 -508.696028012311 -0.000029090729 -508.696028371865 -0.000000359554 -508.696028501125 -0.000000129259 -508.696028513925 -0.000000012800 -508.696028514380 -0.000000000455 -508.696028514412 -0.000000000032 -508.696028514409 0.000000000003 -508.696028514 20 5.073979456502e+02 -2.266291259998e+03 7.115982603572e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507487. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77045473e+00 1.29956025e+00 -1.81984084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.014026302 -0.032022266 -0.014133749 -0.001093216 0.049051518 0.020127134 0.003417966 0.027108912 -0.002065688 0.001324725 -0.036950452 0.000782580 0.018918497 -0.006038528 -0.006829544 -0.015769845 0.005279104 -0.000256193 -0.001678588 -0.001562152 -0.000460090 -0.000086694 0.009170119 -0.000023224 -0.004472972 -0.032894541 0.004089341 -0.007533694 0.000758062 -0.000280440 0.004588182 0.007883897 0.001283567 0.005242663 0.005792124 -0.000192447 -0.005898977 0.000983327 -0.001291863 -0.002733761 -0.003919789 0.000976874 -0.002816504 0.006036616 0.003673518 -0.003630339 0.004887751 -0.005680966 -0.001803745 -0.003563703 0.000281191 0.049051518 0.013050891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.709749342244 -508.709883342049 -0.000133999805 -508.709851573993 0.000031768056 -508.709884889054 -0.000033315061 -508.709885757929 -0.000000868875 -508.709905486628 -0.000019728699 -508.709905587662 -0.000000101034 -508.709905541315 0.000000046347 -508.709905573644 -0.000000032329 -508.709905610564 -0.000000036919 -508.709905611407 -0.000000000843 -508.709905611519 -0.000000000112 -508.709905611519 0.000000000000 -508.709905612 13 5.065697903836e+02 -2.243887658405e+03 7.010406457169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505659. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -18.796349 -18.793628 -14.213058 -14.101490 -14.023420 -10.017231 -9.981366 -9.961709 -9.946485 -9.936644 -1.107043 -0.977220 -0.948989 -0.853098 -0.763700 -0.712046 -0.686349 -0.623927 -0.570674 -0.528980 -0.494044 -0.480475 -0.459177 -0.441533 -0.437117 -0.417481 -0.408540 -0.404776 -0.383309 -0.379823 -0.370439 -0.273258 -0.262264 -0.253844 -0.248400 -0.236282 -0.231376 -0.133588 -0.032647 -0.002401 0.052630 0.055106 0.067154 0.086478 0.096748 0.112341 0.120284 0.120831 0.131421 0.154451 0.163659 0.165658 0.182199 0.195533 0.204466 0.240819 0.244820 0.263515 0.266365 0.289521 0.296396 0.309836 0.316667 0.338228 0.350288 0.361276 0.384926 0.395799 0.434416 0.444760 0.471034 0.523000 0.527102 0.538494 0.543764 0.549571 0.579093 0.606737 0.641253 0.662454 0.689385 0.736733 0.750256 0.764369 0.817296 0.819034 0.843462 0.864756 0.877499 0.911362 0.962416 1.004447 1.042055 1.062941 1.096311 1.098905 1.178988 1.229421 1.261065 1.275681 1.398656 1.468107 1.575534 1.735933 22.354345 22.407277 22.524767 22.578440 22.623035 31.317007 31.426357 31.510308 41.457161 41.549961 29.116773 29.117119 22.047206 22.045859 22.046824 15.955118 15.956841 15.957010 15.954527 15.955995 2.471511 1.843421 2.785245 2.061647 1.856855 1.821902 1.573979 1.908051 1.651675 1.758435 2.213636 1.455730 1.749693 1.333810 2.452272 1.322580 1.487736 0.998832 1.391658 1.218974 1.243767 1.663260 2.463802 2.406325 2.002514 1.462467 2.531849 2.570316 1.945065 1.986084 1.754094 1.715155 2.631345 1.402417 1.275744 1.742239 1.182227 1.614760 1.289284 1.826305 1.023537 1.866207 2.022336 1.404278 1.497177 2.058010 1.425913 1.837054 1.669667 1.313292 2.447023 2.119220 1.564843 2.131754 1.386449 2.500115 1.596400 1.425653 2.469920 3.126562 3.349987 2.469211 2.080645 2.384504 2.207009 2.199779 2.597539 2.226563 2.253401 2.225085 2.610403 2.497934 2.273756 2.556338 2.595914 2.509703 2.788792 2.473240 3.039587 2.966064 2.685916 2.498489 2.763515 2.785448 2.646186 2.568141 2.744177 2.822027 2.985324 3.616532 3.841412 4.042529 4.900632 5.342354 57.407219 57.403585 57.392983 57.399530 57.383674 80.068526 80.071385 80.070128 105.851197 105.839080 5.065697903836D+02 PT861.800S 2017-06-12T12:34:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.170462 -0.215978 -0.159620 0.011468 0.065222 0.422999 0.118261 -0.640481 -0.442176 -0.795809 0.274157 0.258757 0.241980 0.275778 0.247937 0.247412 0.260556 0.00000 -10.01723 -9.98137 -9.96171 -9.94649 -9.93664 -1.10704 -0.97722 -0.94899 -0.85310 -0.76370 -0.71205 -0.68635 -0.62393 -0.57067 -0.52898 -0.49404 -0.48048 -0.45918 -0.44153 -0.43712 -0.41748 -0.40854 -0.40478 -0.38331 -0.37982 -0.37044 -0.27326 -0.26226 -0.25384 -0.24840 -0.23628 -0.23138 -0.13359 -0.03265 -0.00240 0.05263 0.05511 0.06715 0.08648 0.09675 0.11234 0.12028 0.12083 0.13142 0.15445 0.16366 0.16566 0.18220 0.19553 0.20447 0.24082 0.24482 0.26352 0.26637 0.28952 0.29640 0.30984 0.31667 0.33823 0.35029 0.36128 0.38493 0.39580 0.43442 0.44476 0.47103 0.52300 0.52710 0.53849 0.54376 0.54957 0.57909 0.60674 0.64125 0.66245 0.68938 0.73673 0.75026 0.76437 0.81730 0.81903 0.84346 0.86476 0.87750 0.91136 0.96242 1.00445 1.04206 1.06294 1.09631 1.09891 1.17899 1.22942 1.26106 1.27568 1.39866 1.46811 1.57553 1.73593 22.35435 22.40728 22.52477 22.57844 22.62304 31.31701 31.42636 31.51031 41.45716 41.54996 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 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 -18.79635 -18.79363 -14.21306 -14.10149 -14.02342 -10.01723 -9.98137 -9.96171 -9.94649 -9.93664 -1.10704 -0.97722 -0.94899 -0.85310 -0.76370 -0.71205 -0.68635 -0.62393 -0.57067 -0.52898 -0.49404 -0.48048 -0.45918 -0.44153 -0.43712 -0.41748 -0.40854 -0.40478 -0.38331 -0.37982 -0.37044 -0.27326 -0.26226 -0.25384 -0.24840 -0.23628 -0.23138 -0.13359 -0.03265 -0.00240 0.05263 0.05511 0.06715 0.08648 0.09675 0.11234 0.12028 0.12083 0.13142 0.15445 0.16366 0.16566 0.18220 0.19553 0.20447 0.24082 0.24482 0.26352 0.26637 0.28952 0.29640 0.30984 0.31667 0.33823 0.35029 0.36128 0.38493 0.39580 0.43442 0.44476 0.47103 0.52300 0.52710 0.53849 0.54376 0.54957 0.57909 0.60674 0.64125 0.66245 0.68938 0.73673 0.75026 0.76437 0.81730 0.81903 0.84346 0.86476 0.87750 0.91136 0.96242 1.00445 1.04206 1.06294 1.09631 1.09891 1.17899 1.22942 1.26106 1.27568 1.39866 1.46811 1.57553 1.73593 22.35435 22.40728 22.52477 22.57844 22.62304 31.31701 31.42636 31.51031 41.45716 41.54996 0.58054 0.00091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06717 0.02146 0.08482 0.01461 0.02938 0.03107 0.00818 0.02461 -0.02511 -0.02086 -0.04352 -0.00004 0.03453 -0.00014 -0.05197 0.00265 0.01281 0.00012 -0.00517 -0.00150 -0.00004 -0.00001 0.00000 0.00140 -0.00365 0.00000 -0.00062 0.00000 0.00005 0.00005 0.01305 -0.00195 -0.01854 0.01406 0.00330 -0.01070 0.01525 0.02364 -0.00034 0.02165 0.00302 0.02397 0.01627 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-0.51145 0.76062 0.17817 0.73180 0.56839 0.07860 -0.00096 -1.89975 1.37099 -1.14531 0.24975 0.07052 0.30210 1.16042 0.02802 0.41690 0.10107 -0.03688 -0.09219 -0.05415 -0.01990 0.04235 -0.08722 0.10238 -0.02065 0.00353 -0.00055 -0.00820 -0.00796 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13279 0.85878 0.99573 0.93362 1.13593 1.10396 1.03727 0.31974 0.29428 0.36003 1.13276 0.85885 0.98770 0.93638 1.34691 0.87842 1.06276 0.44963 0.18901 0.39586 1.15925 0.83101 0.83528 0.70158 0.97583 0.98657 1.10743 0.09998 0.10076 0.39880 1.15987 0.83023 0.89965 0.74918 0.98368 1.06205 0.84829 0.00732 0.19222 0.27738 1.15963 0.83055 0.89340 0.62104 0.98955 0.95258 0.98147 0.17132 0.02000 0.30789 1.17443 0.81418 0.76836 0.28773 0.84708 0.88544 0.81818 -0.17573 -0.05910 0.21490 1.17423 0.81440 0.77483 0.20525 0.79671 0.85219 0.93163 -0.03903 0.14259 0.20362 1.17423 0.81437 0.73786 0.71531 0.98067 0.73425 0.97995 0.18434 0.07001 0.23266 1.17434 0.81422 0.76042 0.52134 0.85310 0.93609 0.82329 0.11440 0.17045 0.24253 1.17416 0.81436 0.72244 0.71855 0.87353 0.93722 0.93499 0.15628 0.24863 0.20636 0.50689 0.22262 0.50689 0.22272 0.51315 0.25243 0.51273 0.21507 0.50542 0.24839 0.50539 0.24810 0.50657 0.23719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.172139 -0.238272 -0.196475 -0.009864 0.072567 0.424529 0.143574 -0.623643 -0.410187 -0.786524 0.270489 0.270384 0.234426 0.272197 0.246184 0.246517 0.256236 0.00000 -2.82220452e+00 1.27559993e+00 -1.24131778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1733 3.2423 -0.3155 7.8783 -61.3702 -59.1814 -57.4338 0.4252 -0.0214 0.1279 -2.0417 0.1471 1.8947 0.4252 -0.0214 0.1279 -45.1466 6.5241 1.5498 -15.6737 -4.6875 -0.1078 9.5280 1.0520 -0.0380 1.6736 -1248.1318 -537.4401 -69.1588 19.1965 -9.8081 28.2220 16.1806 -8.4024 15.8267 -297.6805 -211.6413 -101.4285 6.3074 -4.4249 0.8717 0 -508.7099056 9.39E-9 6.646E-5 -1.5179599,0.109332,1.4086278,0.3160926,-0.0158774,0.0950668 C01 [X(C5H7N3O2)] -2.8222045 1.2755999 -0.1241318 @ -0.000147781 0.000145162 0.000005878 -0.000070829 0.000047096 0.000027535 0.000056204 -0.000088664 -0.000075591 0.000035156 0.000035660 -0.000005830 0.000186439 -0.000270367 -0.000033082 -0.000020034 0.000045461 0.000006551 -0.000029163 0.000122615 0.000033488 0.000078254 -0.000021391 -0.000051537 -0.000031736 -0.000068235 0.000051157 -0.000004333 -0.000011788 0.000000798 -0.000020001 0.000030741 0.000038669 -0.000023666 0.000003141 -0.000007636 0.000025855 0.000023840 0.000011210 0.000024845 -0.000004474 -0.000002120 -0.000035447 -0.000018508 0.000020888 -0.000011622 0.000010462 0.000004362 -0.000012140 0.000019249 -0.000024740 134.07240000000002 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078888 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1073.inp" -scrdir="/scratch/" chk=000078888-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 000078888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000291 0.000070 0.015797 0.004865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.347172e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.5673375320 114 268 114 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.291021 0.000000 3.652951 2.819860 0.000000 2.812703 3.607462 2.290514 0.000000 1.285003 1.306945 2.512864 2.465974 0.000000 4.573614 4.174288 1.399770 2.307844 3.634151 0.000000 2.349210 2.349728 1.405962 1.348481 1.445274 2.239340 0.000000 4.417022 2.770438 1.476675 3.723106 3.137087 2.551926 2.602820 0.000000 4.146244 4.490483 2.239403 1.384220 3.567553 1.411852 2.164480 3.674247 0.000000 6.038715 5.356740 2.561853 3.771461 5.021855 1.498219 3.690216 3.090001 2.639655 0.000000 4.393144 2.558919 2.128039 4.140726 3.151134 3.270127 2.941662 1.100281 4.267802 3.847297 0.000000 4.405605 2.567481 2.128317 4.141959 3.161133 3.264872 2.946142 1.100486 4.264438 3.837989 1.777576 0.000000 5.457340 3.868047 2.103363 4.370743 4.190684 2.631442 3.451957 1.100677 3.977847 2.581618 1.801042 1.800493 0.000000 4.963829 5.545956 3.300417 2.159088 4.550640 2.246292 3.200500 4.697839 1.087715 3.053630 5.302489 5.297766 4.877574 0.000000 6.446372 5.550191 2.921765 4.382386 5.368142 2.173920 4.142309 3.113171 3.362097 1.106217 3.621817 4.025903 2.432292 3.813007 0.000000 6.448756 5.551296 2.924994 4.380129 5.369821 2.173401 4.143082 3.119516 3.358136 1.106256 4.040547 3.614541 2.445827 3.806744 1.786600 0.000000 6.653294 6.260153 3.441048 4.101350 5.763911 2.131578 4.352283 4.161785 2.771635 1.101748 4.895366 4.887795 3.681149 2.767542 1.781477 1.781890 0.000000 C5H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3CC3CHHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s6;s6;s8;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 2.6126903 1.0563539 0.7594587 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= 2775 NPrTT= 14427 LenC2= 2660 LenP2D= 9762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.35D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.382758623882 -508.464289348596 -0.081530724714 -508.444680854508 0.019608494088 -507.390359275588 1.054321578920 -507.390357352932 0.000001922656 -507.846488413074 -0.456131060143 -507.744370111717 0.102118301357 -503.342819589980 4.401550521737 -508.119679720048 -4.776860130068 -508.573317198904 -0.453637478856 -508.327175945182 0.246141253722 -508.675100153607 -0.347924208426 -508.702636020760 -0.027535867152 -508.709242380927 -0.006606360168 -508.709826287230 -0.000583906302 -508.709886251970 -0.000059964740 -508.709889271811 -0.000003019841 -508.709891598684 -0.000002326873 -508.709891714385 -0.000000115701 -508.709891731346 -0.000000016961 -508.709891732364 -0.000000001017 -508.709891732470 -0.000000000106 -508.709891732480 -0.000000000011 -508.709891732 23 5.065698549951e+02 -2.243887874956e+03 7.010407906966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505847. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498830. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 4.64D+02 1.95D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 4.06D+02 5.62D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 1.67D+00 2.07D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 1.71D-03 5.16D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 2.62D-07 6.06D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.68D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.02D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.695 -2.498 93.125 0.041 0.051 42.721 280.019 -0.420 238.501 0.199 0.394 65.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.300S 2017-06-12T12:36:22.000+02:00 -18.79635 -18.79362 -14.21306 -14.10149 -14.02342 -10.01722 -9.98136 -9.96171 -9.94648 -9.93664 -1.10704 -0.97722 -0.94899 -0.85310 -0.76370 -0.71205 -0.68635 -0.62393 -0.57067 -0.52898 -0.49404 -0.48047 -0.45918 -0.44153 -0.43712 -0.41748 -0.40854 -0.40478 -0.38331 -0.37982 -0.37044 -0.27326 -0.26226 -0.25384 -0.24840 -0.23628 -0.23137 -0.13359 -0.03265 -0.00240 0.05264 0.05511 0.06716 0.08648 0.09675 0.11235 0.12030 0.12084 0.13142 0.15445 0.16367 0.16566 0.18221 0.19554 0.20448 0.24083 0.24483 0.26353 0.26637 0.28954 0.29640 0.30984 0.31669 0.33824 0.35032 0.36128 0.38496 0.39580 0.43442 0.44476 0.47104 0.52301 0.52711 0.53851 0.54377 0.54959 0.57909 0.60675 0.64125 0.66246 0.68939 0.73674 0.75024 0.76438 0.81730 0.81902 0.84346 0.86475 0.87749 0.91136 0.96241 1.00445 1.04204 1.06294 1.09632 1.09891 1.17900 1.22942 1.26106 1.27569 1.39865 1.46810 1.57555 1.73595 22.35435 22.40728 22.52477 22.57844 22.62304 31.31701 31.42636 31.51031 41.45716 41.54996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.172134 -0.238285 -0.196574 -0.009856 0.072554 0.424587 0.143625 -0.623575 -0.410161 -0.786519 0.270478 0.270372 0.234403 0.272175 0.246170 0.246517 0.256223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.172134 -0.238285 -0.196574 -0.009856 0.072554 0.424587 0.143625 0.151679 -0.137986 -0.037608 0.00000 2.87421353e+00 1.16038341e+00 -1.98933115e-03 1.25695113e+02 -2.49822536e+00 9.31254997e+01 4.08863289e-02 5.07015903e-02 4.27209363e+01 -11.3876 -4.8145 -0.0010 -0.0006 -0.0003 3.4273 41.6186 109.3760 160.2522 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 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 41.5954 109.3745 160.2294 185.7830 213.2595 245.6782 286.2729 312.7671 367.7518 406.7328 543.8645 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0.8673 1.2624 1.7880 0.3879 0.1196 0.3840 5.2060 2.5134 8.6832 0.8304 4.7950 27.0159 27.8109 9.7993 3.6688 5.5164 0.6541 0.5309 188.2458 14.8071 46.2218 14.2420 106.1000 225.7601 67.2596 9.2240 17.5730 24.6035 29.3077 1.7508 2.4871 3.2003 52.0525 19.7581 18.3559 13.7868 9.5494 6.7146 10.9138 3.9690 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.39 0.00 0.00 -0.42 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 0.05 0.24 0.11 0.12 -0.24 -0.11 0.12 0.00 0.00 0.54 0.00 0.00 -0.23 -0.01 0.13 0.14 0.01 -0.13 0.13 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.29 -0.09 -0.09 -0.20 0.09 0.09 -0.20 0.00 0.00 -0.36 0.00 0.00 -0.06 0.21 -0.02 0.32 -0.21 0.02 0.32 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 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