Gaussian 09 GINC-KIMIK2023 CBGUSER 000136121 EM64L-G09RevD.01 10-Jul-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 74.06020000000001 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27342.inp" -scrdir="/scratch/" chk=000136121.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 000136121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 5 3 4 7 8 9 6 10 11 6 12 13 14 15 1.4786 1.461 1.4741 1.4993 1.4936 1.0795 1.0824 1.0822 1.5199 1.0942 1.0957 1.5261 1.0968 1.0949 1.0937 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 4 1 1 2 2 8 2 2 2 6 6 10 1 1 1 6 6 12 4 4 4 5 5 14 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 4 7 4 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 105.3101 113.6535 111.0502 116.0398 120.9701 120.2669 115.5519 115.4267 118.3618 117.7312 119.3938 114.9551 103.1783 112.1763 110.6282 111.3785 111.1309 108.3308 106.2008 111.8334 110.0681 111.1652 110.3795 107.2304 104.4753 112.4212 109.4914 112.7805 109.557 108.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 2 2 2 3 3 3 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 3 3 5 5 5 5 5 5 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 7 8 9 6 12 13 6 12 13 8 9 8 9 6 10 11 6 10 11 6 10 11 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 15 -5.3654 -139.9878 156.2267 14.2718 22.8886 -98.5408 142.375 87.8578 -33.5716 -152.6558 -157.9349 -10.4518 0.9206 148.4036 -14.1916 -134.174 104.7394 -79.5329 160.4847 39.3982 120.6688 0.6864 -120.4001 27.4386 150.0622 -89.8267 147.9674 -89.409 30.7021 -91.143 31.4805 151.5916 -31.9317 -154.3205 85.2884 89.9248 -32.464 -152.8551 -151.2144 86.3968 -33.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 100 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1482 LenP2D= 5891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.28D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.01313 0.02097 0.03085 0.03297 0.03712 0.04050 0.04752 0.05362 0.05790 0.06080 0.06892 0.07095 0.07215 0.07692 0.08421 0.08929 0.11078 0.11837 0.12296 0.12971 0.17216 0.20052 0.22464 0.25931 0.28522 0.29619 0.30961 0.32103 0.33992 0.34083 0.34199 0.34287 0.34346 0.34412 0.35685 0.35812 0.36101 0.36394 RFO step: Lambda=-8.00913612D-06. 1 2 3 0.00222368 0.00000416 0.00000000 0.00000557 0.00000350 0.00000350 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.90158 2.88135 2.86718 2.86573 2.90911 2.06929 2.07116 2.07970 2.95255 2.08577 2.09044 2.94077 2.09676 2.08412 2.08885 2.08954 1.84342 1.97561 1.91473 2.02090 2.05307 2.09052 2.07316 1.99939 2.06243 2.10825 2.04720 2.00133 1.80972 1.94589 1.94446 1.94799 1.93924 1.87758 1.85997 1.93383 1.88768 1.93674 1.95701 1.88845 1.82237 1.97117 1.90795 1.96609 1.91106 1.88414 -0.05536 -2.46085 2.65515 0.21303 0.37795 -1.73080 2.48527 1.47631 -0.63244 -2.69956 -2.78267 -0.18770 -0.02893 2.56604 -0.28335 -2.38158 1.80375 -1.42840 2.75656 0.65870 2.09709 -0.00114 -2.09899 0.50321 2.64506 -1.54022 2.60001 -1.54133 0.55658 -1.58746 0.55439 2.65229 -0.55656 -2.70172 1.48472 1.55032 -0.59484 -2.69158 -2.61884 1.51919 -0.57755 0.00027 -0.00007 0.00010 -0.00022 -0.00070 -0.00034 -0.00030 -0.00048 -0.00067 -0.00021 -0.00016 -0.00047 -0.00035 -0.00007 -0.00025 -0.00018 -0.00037 -0.00031 0.00015 -0.00012 0.00013 0.00005 -0.00014 -0.00024 -0.00009 -0.00001 -0.00017 0.00024 0.00005 0.00010 -0.00012 0.00005 -0.00007 0.00000 -0.00005 -0.00002 -0.00006 0.00015 0.00005 -0.00008 0.00020 -0.00016 0.00001 -0.00005 -0.00001 0.00001 -0.00026 -0.00009 0.00019 0.00022 0.00016 0.00002 0.00016 -0.00013 -0.00027 -0.00013 -0.00012 0.00007 -0.00003 0.00016 0.00022 0.00009 0.00010 0.00019 0.00005 0.00007 0.00006 -0.00008 -0.00006 -0.00002 -0.00003 -0.00012 0.00016 0.00014 0.00006 0.00014 0.00012 0.00004 -0.00014 -0.00005 -0.00002 -0.00011 -0.00002 0.00001 -0.00006 0.00002 0.00005 0.00198 0.00232 0.00148 -0.00019 -0.00014 -0.00030 -0.00021 -0.00013 -0.00042 0.00001 -0.00022 -0.00082 -0.00037 -0.00015 -0.00006 -0.00013 -0.00079 -0.00089 -0.00046 -0.00014 -0.00147 0.00046 0.00085 0.00043 -0.00106 0.00006 -0.00049 0.00049 0.00064 0.00022 -0.00090 -0.00022 -0.00007 0.00031 0.00045 0.00001 -0.00069 0.00003 -0.00045 0.00063 -0.00010 -0.00019 -0.00013 0.00008 -0.00012 0.00043 0.00069 0.00006 0.00085 0.00082 -0.00022 -0.00054 -0.00088 -0.00159 -0.00191 -0.00225 0.00113 0.00138 0.00083 0.00108 -0.00078 -0.00101 -0.00093 -0.00100 -0.00123 -0.00116 -0.00062 -0.00085 -0.00078 0.00079 0.00071 0.00104 0.00132 0.00124 0.00157 0.00151 0.00144 0.00177 -0.00033 -0.00007 -0.00058 -0.00002 0.00023 -0.00028 0.00048 0.00074 0.00023 0.00213 0.00004 0.00045 -0.00130 -0.00155 -0.00075 -0.00069 -0.00121 -0.00222 -0.00055 -0.00030 -0.00165 -0.00086 -0.00008 -0.00065 -0.00042 -0.00185 -0.00311 0.00033 -0.00166 0.00249 -0.00026 -0.00109 -0.00279 -0.00195 -0.00026 0.00084 0.00173 -0.00002 0.00257 -0.00223 0.00084 -0.00068 -0.00047 -0.00070 -0.00037 -0.00116 0.00271 0.00029 -0.00087 0.00059 -0.00073 0.00015 0.00066 0.00011 -0.00074 -0.00546 -0.00238 -0.00025 0.00317 0.00531 0.00266 0.00464 0.00335 0.00070 0.00268 -0.00376 0.00136 -0.00081 0.00431 0.00332 0.00102 0.00139 0.00299 0.00068 0.00105 -0.00011 -0.00241 -0.00204 0.00046 0.00125 -0.00005 0.00394 0.00473 0.00343 0.00344 0.00424 0.00293 -0.00391 -0.00379 -0.00337 -0.00323 -0.00312 -0.00269 -0.00223 -0.00212 -0.00169 0.00412 0.00237 0.00193 -0.00150 -0.00169 -0.00105 -0.00090 -0.00134 -0.00264 -0.00054 -0.00052 -0.00248 -0.00123 -0.00023 -0.00070 -0.00055 -0.00265 -0.00401 -0.00014 -0.00180 0.00102 0.00019 -0.00025 -0.00236 -0.00302 -0.00021 0.00035 0.00221 0.00062 0.00279 -0.00312 0.00061 -0.00075 -0.00016 -0.00025 -0.00036 -0.00185 0.00274 -0.00016 -0.00025 0.00049 -0.00092 0.00003 0.00075 -0.00001 -0.00031 -0.00477 -0.00232 0.00059 0.00398 0.00508 0.00212 0.00375 0.00176 -0.00120 0.00044 -0.00264 0.00274 0.00001 0.00539 0.00254 0.00001 0.00045 0.00199 -0.00055 -0.00010 -0.00073 -0.00327 -0.00282 0.00125 0.00196 0.00099 0.00526 0.00597 0.00500 0.00496 0.00567 0.00470 -0.00423 -0.00386 -0.00395 -0.00326 -0.00289 -0.00297 -0.00175 -0.00138 -0.00147 2.90569 2.88372 2.86911 2.86424 2.90743 2.06825 2.07026 2.07836 2.94991 2.08523 2.08992 2.93829 2.09554 2.08389 2.08815 2.08900 1.84077 1.97161 1.91459 2.01910 2.05409 2.09071 2.07292 1.99703 2.05941 2.10804 2.04755 2.00354 1.81034 1.94868 1.94134 1.94860 1.93849 1.87742 1.85972 1.93347 1.88583 1.93948 1.95684 1.88820 1.82286 1.97025 1.90798 1.96684 1.91105 1.88383 -0.06013 -2.46317 2.65575 0.21701 0.38302 -1.72868 2.48902 1.47807 -0.63363 -2.69912 -2.78531 -0.18495 -0.02892 2.57143 -0.28081 -2.38157 1.80421 -1.42642 2.75601 0.65860 2.09636 -0.00440 -2.10181 0.50446 2.64702 -1.53923 2.60527 -1.53535 0.56158 -1.58250 0.56006 2.65699 -0.56079 -2.70558 1.48077 1.54706 -0.59772 -2.69456 -2.62058 1.51781 -0.57902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000702 0.000193 0.008228 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220394e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 5 3 4 7 8 9 6 10 11 6 12 13 14 15 1.5354 1.5247 1.5172 1.5165 1.5394 1.095 1.096 1.1005 1.5624 1.1037 1.1062 1.5562 1.1096 1.1029 1.1054 1.1057 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002 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 2 3 1 1 3 3 4 1 1 2 2 8 2 2 2 6 6 10 1 1 1 6 6 12 4 4 4 5 5 14 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 4 7 4 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 105.6204 113.1942 109.7061 115.7891 117.6325 119.778 118.7834 114.5565 118.1687 120.794 117.2959 114.6679 103.6896 111.4913 111.4095 111.6115 111.1101 107.5774 106.5683 110.8003 108.156 110.9671 112.1282 108.2003 104.4142 112.9396 109.3174 112.6485 109.4958 107.9533 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 5 5 5 5 2 2 2 3 3 3 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 3 3 5 5 5 5 5 5 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 7 8 9 6 12 13 6 12 13 8 9 8 9 6 10 11 6 10 11 6 10 11 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 -3.1721 -140.9966 152.1292 12.2058 21.6548 -99.1675 142.3954 84.5861 -36.2361 -154.6733 -159.4354 -10.7541 -1.6578 147.0235 -16.2349 -136.4543 103.3474 -81.8414 157.9391 37.7408 120.1544 -0.0651 -120.2633 28.8319 151.5506 -88.2482 148.9697 -88.3116 31.8895 -90.9547 31.764 151.9651 -31.8885 -154.797 85.0684 88.8268 -34.0816 -154.2163 -150.0482 87.0433 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.478576 0.000000 1.460964 1.499327 0.000000 2.450221 1.493624 2.604549 0.000000 1.474106 2.347378 2.456722 2.408064 0.000000 2.399445 2.361392 3.157906 1.519914 1.526115 0.000000 2.180076 1.079453 2.246040 2.187920 3.249297 3.150427 0.000000 2.159619 2.220344 1.082408 3.537533 3.395683 4.179842 2.547250 0.000000 2.192605 2.238684 1.082151 2.826475 2.612357 3.288235 3.143851 1.825115 0.000000 3.289702 2.159182 3.508248 1.094231 3.326527 2.172555 2.372606 4.311585 3.840265 0.000000 3.080147 2.141166 2.774091 1.095695 2.926032 2.170579 2.917335 3.712829 2.607208 1.775397 0.000000 2.139768 2.943736 2.578535 2.916755 1.096814 2.177327 3.966679 3.522449 2.285818 3.952339 3.045142 0.000000 2.116455 3.230032 3.350705 3.331453 1.094881 2.165995 3.969290 4.150653 3.584815 4.105067 3.954834 1.764427 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0.32206 0.65850 -0.62854 -0.65930 -0.15622 0.09648 -0.02568 -0.55570 0.01010 -0.66436 -0.28072 0.01264 0.01939 -0.00332 -0.00260 0.00149 -0.00355 -0.00134 -0.00237 -0.00151 0.00026 0.00000 0.00357 -0.00134 0.00688 -0.00619 0.03012 0.02267 0.00348 0.05145 0.01646 -0.04579 -0.06761 -0.00010 0.08448 -0.02512 0.11638 -0.05697 -0.10718 -0.03451 0.25898 -0.77623 -0.38824 0.06969 0.30700 0.00461 0.17430 -0.25982 1.32998 0.66191 0.00716 1.26501 -0.69471 -1.01157 0.13054 -0.30925 0.08717 0.60831 -0.11055 1.12209 0.18554 0.69940 -0.94781 0.05041 0.12782 0.25113 0.14407 -1.17008 -1.21940 0.00950 0.91381 0.79885 0.40015 0.28825 1.10011 0.47463 0.70998 -0.39728 -1.60291 -0.69393 1.64903 0.37247 0.63044 0.26596 0.33768 1.87645 -0.51755 0.70964 0.82335 0.02326 -0.15560 0.01655 0.10017 0.05637 0.05111 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15975 0.83033 0.87732 0.79355 0.96083 0.91102 1.06365 0.13368 0.09411 0.24761 1.17424 0.81414 0.75100 0.47708 0.90783 0.81349 0.92409 0.06926 0.05719 0.16400 1.17422 0.81426 0.75213 0.57730 0.91903 0.87011 0.89343 0.16676 0.13258 0.16916 1.17422 0.81424 0.72947 0.59590 0.86848 0.90193 0.93020 0.10477 0.13570 0.23479 1.17432 0.81420 0.73940 0.60489 0.80948 0.91942 0.92284 0.07796 0.16053 0.21638 1.17428 0.81422 0.73265 0.58974 0.90475 0.84100 0.93372 0.14861 0.05119 0.25010 0.52629 0.22524 0.52170 0.23996 0.52001 0.25875 0.51863 0.23954 0.51803 0.26425 0.51997 0.28438 0.52050 0.23185 0.51858 0.25924 0.51841 0.25212 -1.1583 1.0093 1.3179 2.0241 -36.5010 -37.9838 -37.0890 1.7471 1.5826 -2.3925 0.6903 -0.7925 0.1022 1.7471 1.5826 -2.3925 7.8435 -1.2726 -0.5455 -2.5367 1.5061 -0.5884 -0.3225 1.9659 -2.0183 -2.4587 -321.5956 -222.6275 -91.7204 1.1070 -2.5432 -0.6244 0.4833 0.3168 -0.2336 -97.5066 -70.0650 -51.8057 -2.1933 1.4718 1.8000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.535449 0.000000 1.524747 1.516482 0.000000 2.514269 1.539437 2.614399 0.000000 1.517249 2.431918 2.539523 2.464424 0.000000 2.463807 2.439157 3.218071 1.562422 1.556187 0.000000 2.240458 1.095022 2.268968 2.278658 3.347340 3.259681 0.000000 2.217004 2.280957 1.096010 3.597752 3.470129 4.265041 2.621578 0.000000 2.262811 2.245347 1.100531 2.770710 2.687125 3.302291 3.162046 1.849116 0.000000 3.369807 2.198433 3.524866 1.103742 3.395215 2.220299 2.471973 4.391853 3.784969 0.000000 3.145475 2.199281 2.771591 1.106216 2.983723 2.215822 3.013525 3.751080 2.518104 1.783091 0.000000 2.174583 3.025811 2.646525 2.963928 1.109559 2.211009 4.059909 3.561621 2.361030 4.010493 3.090659 0.000000 2.135695 3.303474 3.431644 3.403649 1.102867 2.220585 4.052699 4.215051 3.676614 4.195293 4.029698 1.792164 0.000000 3.416126 3.392481 3.989161 2.238144 2.228981 1.105372 4.267751 5.076523 3.795189 2.790445 2.456616 2.454055 2.779169 0.000000 2.915519 2.913118 3.950535 2.192448 2.189275 1.105740 3.440896 4.905686 4.245454 2.403011 3.077010 3.081832 2.413395 1.788297 0.000000 5.9499764 4.0778769 2.9209989 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1481 LenP2D= 5856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -250.147392249135 -250.185394930968 -0.038002681833 -250.262217173869 -0.076822242900 -250.262192351602 0.000024822267 -250.263271997945 -0.001079646343 -250.263371199166 -0.000099201221 -250.263377138246 -0.000005939080 -250.263476375485 -0.000099237238 -250.263476396116 -0.000000020631 -250.263476407139 -0.000000011023 -250.263476410518 -0.000000003379 -250.263476410560 -0.000000000042 -250.263476410564 -0.000000000004 -250.263476410566 -0.000000000002 -250.263476411 14 2.495613525353e+02 -1.076723658023e+03 3.292714493855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684501. IVT= 37768 IEndB= 37768 NGot= 939524096 MDV= 934738508 LenX= 934738508 LenY= 934731983 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55709391e-01 3.97097407e-01 5.18485904e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001282931 -0.030875953 -0.024593566 0.009637710 0.022951735 -0.012936470 0.018307165 0.013382533 0.010751877 -0.007436439 0.013904490 0.011403735 -0.010831939 -0.018008421 0.001131928 -0.016802721 -0.004732569 0.000344669 0.008188700 0.004922121 -0.007634200 0.010153312 -0.001966683 0.000349518 -0.002714767 0.001335215 0.011395350 -0.001101115 0.005405205 -0.001429049 -0.002163824 0.004106098 0.006131846 0.002025629 -0.001693069 0.008307634 0.000797747 -0.005873236 -0.002531058 -0.006308141 -0.001983869 0.003692181 -0.003034248 -0.000873599 -0.004384394 0.030875953 0.010321998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -250.271857337806 -250.271956273284 -0.000098935477 -250.271947260429 0.000009012854 -250.271977511231 -0.000030250802 -250.271977983540 -0.000000472309 -250.272031664662 -0.000053681122 -250.272031695930 -0.000000031268 -250.272031695721 0.000000000208 -250.272031696954 -0.000000001233 -250.272031696995 -0.000000000041 -250.272031697007 -0.000000000012 -250.272031697009 -0.000000000002 -250.272031697 12 2.489793475930e+02 -1.064831771655e+03 3.237454003212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684501. IVT= 37768 IEndB= 37768 NGot= 939524096 MDV= 934738508 LenX= 934738508 LenY= 934731983 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= 3081 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 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 -13.989591 -9.922449 -9.915850 -9.914597 -9.900457 -9.897844 -0.873288 -0.703561 -0.658163 -0.560521 -0.522278 -0.504076 -0.439967 -0.424784 -0.375796 -0.371518 -0.361279 -0.305996 -0.303469 -0.298170 -0.279614 -0.255364 -0.175996 0.057434 0.073957 0.094769 0.098078 0.105015 0.117738 0.122421 0.136415 0.162341 0.191519 0.198646 0.214496 0.217403 0.234704 0.247478 0.271737 0.276511 0.285407 0.303157 0.321594 0.335135 0.354124 0.364003 0.375358 0.384578 0.406922 0.421959 0.445113 0.450803 0.476928 0.514643 0.570278 0.722757 0.743853 0.829803 0.890872 0.943338 0.964946 0.972764 1.003557 1.066418 1.099456 1.110595 1.160684 1.172365 1.200195 1.271502 1.398613 1.460907 22.438507 22.550558 22.588658 22.632977 22.657102 31.510600 22.049155 15.957580 15.957088 15.958678 15.958254 15.958307 1.647076 1.430308 1.542633 1.467936 1.290547 1.458148 1.015118 1.064144 1.078592 1.084295 1.177170 1.300198 1.297932 1.176867 1.394251 1.499127 1.726271 1.543874 1.388596 1.139140 1.291107 1.076582 1.107051 1.244250 1.284838 1.311154 1.157080 1.250860 1.303924 1.381207 1.270063 1.307324 1.238192 1.473758 1.275087 1.515471 1.232047 1.472739 1.643160 1.959531 2.272575 1.828404 1.529421 2.504935 2.494907 1.901057 1.950890 1.693600 2.026220 2.157721 2.170418 2.504149 2.905877 3.033186 3.067356 3.045891 2.799589 2.559241 2.567222 2.618832 2.602719 2.694876 2.748557 2.732030 2.855581 3.954487 57.414698 57.414399 57.398129 57.382373 57.371558 80.072551 2.489793475930D+02 PT163.900S 2017-07-10T21:41:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C H H H H H H H H H -0.071867 -0.152322 -0.468974 -0.489706 -0.439406 -0.440265 0.248463 0.238347 0.221236 0.241830 0.217718 0.195648 0.247643 0.222179 0.229476 0.00000 -9.89784 -0.87329 -0.70356 -0.65816 -0.56052 -0.52228 -0.50408 -0.43997 -0.42478 -0.37580 -0.37152 -0.36128 -0.30600 -0.30347 -0.29817 -0.27961 -0.25536 -0.17600 0.05743 0.07396 0.09477 0.09808 0.10502 0.11774 0.12242 0.13642 0.16234 0.19152 0.19865 0.21450 0.21740 0.23470 0.24748 0.27174 0.27651 0.28541 0.30316 0.32159 0.33514 0.35412 0.36400 0.37536 0.38458 0.40692 0.42196 0.44511 0.45080 0.47693 0.51464 0.57028 0.72276 0.74385 0.82980 0.89087 0.94334 0.96495 0.97276 1.00356 1.06642 1.09946 1.11060 1.16068 1.17237 1.20020 1.27150 1.39861 1.46091 22.43851 22.55056 22.58866 22.63298 22.65710 31.51060 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 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11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15999 0.83015 0.88792 0.84574 0.94308 0.88197 1.02508 0.16246 0.12215 0.26004 1.17437 0.81415 0.74937 0.51712 0.88935 0.79192 0.90913 0.07593 0.07085 0.15518 1.17432 0.81428 0.74963 0.59846 0.91071 0.84829 0.87797 0.16519 0.13940 0.15559 1.17432 0.81427 0.72790 0.62217 0.84968 0.88794 0.91855 0.11178 0.14192 0.21738 1.17440 0.81422 0.73872 0.62492 0.79315 0.90438 0.91426 0.08456 0.15949 0.21246 1.17436 0.81425 0.73106 0.61352 0.89134 0.82444 0.92688 0.14933 0.06021 0.23864 0.51802 0.24045 0.51500 0.25115 0.51264 0.27687 0.51448 0.25277 0.51362 0.27448 0.51447 0.28923 0.51620 0.24018 0.51352 0.27116 0.51454 0.26091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C H H H H H H H H H -0.118573 -0.147373 -0.433847 -0.465914 -0.420564 -0.424042 0.241530 0.233853 0.210490 0.232750 0.211898 0.196297 0.243625 0.215319 0.224550 0.00000 -4.65471549e-01 4.27867791e-01 5.24834272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1831 1.0875 1.3340 2.0885 -36.5098 -38.0349 -37.2129 1.9720 1.5286 -2.3251 0.7427 -0.7823 0.0396 1.9720 1.5286 -2.3251 7.9358 -1.0886 0.2742 -3.0225 1.6719 -0.2026 -0.3214 2.3580 -1.8103 -2.6776 -331.1735 -232.3802 -95.3628 -0.9988 -0.6320 -2.4733 -0.2743 1.3089 -1.1996 -102.0355 -72.7748 -54.0290 -2.7562 1.8391 1.7803 0 -250.2720317 3.268E-9 4.24E-4 0.5521906,-0.5816553,0.0294648,1.4661571,1.1364995,-1.7286427 C01 [X(C5H9N1)] -0.4654715 0.4278678 0.5248343 @ 0.000534445 -0.000836463 -0.000732648 -0.000280594 0.000629343 0.001109527 -0.000002727 0.000436659 0.000530588 -0.000181378 -0.000349791 -0.000936351 -0.000706156 0.000692317 0.000838355 0.000776683 0.000075025 0.000033823 -0.000167184 -0.000265418 0.000180398 -0.000353716 -0.000050736 -0.000266813 -0.000078105 -0.000150132 -0.000525813 -0.000048213 -0.000121879 0.000267439 0.000165005 -0.000109340 -0.000149510 0.000082805 -0.000061829 -0.000387898 0.000079728 0.000015126 0.000079323 0.000123059 0.000111163 -0.000215354 0.000056348 -0.000014043 0.000174933 74.06020000000001 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000136121 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27672.inp" -scrdir="/scratch/" chk=000136121-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 000136121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001191 0.000413 0.020799 0.007754 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.770214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 241.8349913800 78 180 78 23 23 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.535450 0.000000 1.524747 1.516482 0.000000 2.514269 1.539437 2.614399 0.000000 1.517249 2.431918 2.539523 2.464424 0.000000 2.463807 2.439157 3.218071 1.562422 1.556186 0.000000 2.240459 1.095023 2.268968 2.278659 3.347341 3.259682 0.000000 2.217005 2.280957 1.096010 3.597752 3.470130 4.265041 2.621578 0.000000 2.262811 2.245348 1.100531 2.770710 2.687125 3.302290 3.162046 1.849116 0.000000 3.369808 2.198433 3.524867 1.103743 3.395215 2.220299 2.471974 4.391853 3.784970 0.000000 3.145474 2.199281 2.771591 1.106215 2.983723 2.215821 3.013525 3.751081 2.518104 1.783091 0.000000 2.174583 3.025812 2.646525 2.963928 1.109559 2.211009 4.059910 3.561622 2.361030 4.010493 3.090659 0.000000 2.135694 3.303473 3.431643 3.403648 1.102866 2.220585 4.052700 4.215051 3.676613 4.195293 4.029698 1.792164 0.000000 3.416126 3.392481 3.989161 2.238144 2.228981 1.105373 4.267752 5.076524 3.795189 2.790445 2.456615 2.454055 2.779170 0.000000 2.915519 2.913118 3.950535 2.192447 2.189275 1.105740 3.440897 4.905686 4.245454 2.403011 3.077010 3.081832 2.413396 1.788296 0.000000 C5H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15NCCCCCHHHHHHHHH/rB:s1;s1s2;s2;s1;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 5.9499765 4.0778770 2.9209987 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= 1485 NPrTT= 7413 LenC2= 1481 LenP2D= 5856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -250.170953333416 -250.204713089681 -0.033759756266 -250.271326946335 -0.066613856654 -250.271549159294 -0.000222212959 -250.271973430737 -0.000424271443 -250.271991461639 -0.000018030902 -250.271996185830 -0.000004724192 -250.271993967859 0.000002217972 -250.271993984495 -0.000000016636 -250.271994017606 -0.000000033111 -250.271994021891 -0.000000004285 -250.271994022175 -0.000000000284 -250.271994022185 -0.000000000010 -250.271994022188 -0.000000000004 -250.271994022 14 2.489795118734e+02 -1.064831983517e+03 3.237454862419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684633. IVT= 37900 IEndB= 37900 NGot= 939524096 MDV= 934738376 LenX= 934738376 LenY= 934731851 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= 3081 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5679412. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.64D-15 2.08D-09 XBig12= 5.34D+01 2.23D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.64D-15 2.08D-09 XBig12= 1.07D+01 8.20D-01. 45 vectors produced by pass 2 Test12= 2.64D-15 2.08D-09 XBig12= 2.68D-02 2.78D-02. 45 vectors produced by pass 3 Test12= 2.64D-15 2.08D-09 XBig12= 4.81D-06 2.47D-04. 19 vectors produced by pass 4 Test12= 2.64D-15 2.08D-09 XBig12= 7.84D-11 1.14D-06. 3 vectors produced by pass 5 Test12= 2.64D-15 2.08D-09 XBig12= 1.69D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 202 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.312 0.940 56.231 2.221 -1.488 48.837 91.419 1.404 91.924 4.981 -1.388 83.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT202.900S 2017-07-10T21:42:57.000+02:00 -13.98959 -9.92244 -9.91584 -9.91459 -9.90045 -9.89784 -0.87328 -0.70356 -0.65816 -0.56052 -0.52228 -0.50408 -0.43996 -0.42478 -0.37580 -0.37152 -0.36128 -0.30600 -0.30347 -0.29817 -0.27961 -0.25536 -0.17599 0.05743 0.07397 0.09477 0.09808 0.10502 0.11774 0.12242 0.13641 0.16234 0.19152 0.19865 0.21449 0.21740 0.23471 0.24748 0.27173 0.27651 0.28541 0.30316 0.32160 0.33512 0.35415 0.36402 0.37536 0.38457 0.40693 0.42196 0.44511 0.45080 0.47691 0.51464 0.57030 0.72277 0.74387 0.82985 0.89088 0.94334 0.96495 0.97277 1.00356 1.06642 1.09947 1.11060 1.16068 1.17236 1.20020 1.27151 1.39862 1.46091 22.43852 22.55057 22.58866 22.63298 22.65711 31.51061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C H H H H H H H H H -0.118567 -0.147331 -0.433879 -0.465793 -0.420499 -0.424131 0.241541 0.233855 0.210463 0.232724 0.211851 0.196270 0.243620 0.215318 0.224558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.118567 0.094210 0.010439 -0.021217 0.019390 0.015745 0.00000 -4.31429433e-01 4.37544984e-01 5.45590870e-01 6.13119777e+01 9.39698913e-01 5.62311585e+01 2.22067123e+00 -1.48777596e+00 4.88369946e+01 -19.2802 -0.0010 -0.0007 -0.0006 18.5046 25.1741 130.4060 305.0448 430.9785 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 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 130.3682 305.0426 430.9756 568.9920 629.9901 710.7823 744.3792 827.4012 846.2183 875.0347 922.9586 945.8470 966.2893 1005.2645 1060.6650 1076.3444 1092.9914 1126.8879 1155.2566 1170.6491 1207.6800 1229.8733 1273.0782 1293.5480 1300.4433 1333.8714 1455.0207 1464.3132 1473.9399 1485.9077 2972.0378 2997.7862 3004.4291 3041.8874 3057.5500 3065.3657 3079.6476 3124.4944 3156.2024 1.7583 2.1511 2.2076 1.9301 3.7618 4.9259 4.5643 1.9679 1.3161 3.0004 2.2373 1.5720 1.7637 1.4114 1.6823 1.3839 1.4731 1.6570 1.2662 1.5089 1.5333 1.4527 1.3491 1.4382 1.2637 1.8011 1.1173 1.0995 1.0843 1.0978 1.0668 1.0594 1.0653 1.0561 1.0984 1.1000 1.1048 1.0940 1.1138 0.0176 0.1179 0.2416 0.3682 0.8797 1.4663 1.4901 0.7938 0.5553 1.3536 1.1229 0.8286 0.9703 0.8403 1.1151 0.9446 1.0368 1.2397 0.9957 1.2183 1.3176 1.2946 1.2883 1.4179 1.2591 1.8881 1.3937 1.3891 1.3879 1.4281 5.5518 5.6091 5.6657 5.7576 6.0498 6.0899 6.1733 6.2926 6.5372 0.7984 1.8969 0.9505 2.8770 12.0994 3.1829 3.3410 3.7069 1.8492 2.7371 5.3795 6.0655 6.3535 1.0951 4.9283 12.7474 2.2305 3.0095 2.8337 1.3623 2.4321 6.0653 9.3102 4.6502 1.5717 0.4341 1.6433 8.8490 6.8794 8.1370 54.9130 34.6208 37.5712 32.8352 24.5004 19.8114 58.8122 24.2357 36.0610 7 6 6 6 6 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