Gaussian 09 GINC-KIMIK2063 CBGUSER 000253276 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 88.0669 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32270.inp" -scrdir="/scratch/" chk=000253276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 2 7 16 17 4 5 8 9 6 10 11 7 12 13 7 14 15 1.3946 1.298 1.0223 1.025 1.5424 1.5387 1.1041 1.1021 1.5392 1.1044 1.1018 1.5121 1.1051 1.1079 1.5119 1.1067 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 1 1 5 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 16 17 17 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 5 6 6 120.4641 115.2029 107.5318 108.4833 106.8685 110.5034 111.3089 110.4486 111.3393 106.4236 106.9007 110.437 111.2894 110.3568 111.4517 106.4531 105.9198 112.1001 111.5209 111.6255 109.7619 105.9874 106.2323 111.5659 111.3298 110.6252 110.7329 106.4254 119.6705 129.7813 110.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 2 2 1 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 12 12 13 13 4 4 14 14 15 15 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 7 7 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 16 17 5 6 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 1 6 1 6 1 6 1 5 1 5 1 5 -49.6569 -170.7296 -174.5032 6.3727 -120.5542 19.1782 -100.9018 141.0902 -101.0309 138.8891 20.881 140.9429 20.8628 -97.1452 -17.1374 -139.1056 102.2309 103.1068 -18.8613 -137.5249 -138.8829 99.149 -19.5146 -13.6217 -134.2566 107.0093 106.5098 -14.1251 -132.8592 -135.4314 103.9337 -14.8004 -170.4339 8.8473 -48.1624 131.1188 69.0475 -111.6713 -177.8457 2.967 -56.6054 124.2074 61.1386 -118.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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= 1953 NPrTT= 9768 LenC2= 1922 LenP2D= 7272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.97D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00245 0.00434 0.00933 0.01791 0.02338 0.03017 0.04545 0.04835 0.05130 0.05339 0.05618 0.05919 0.06310 0.06642 0.06852 0.07022 0.08187 0.08223 0.09043 0.10522 0.11428 0.15505 0.16153 0.20782 0.21627 0.24218 0.25209 0.27065 0.27116 0.28021 0.30512 0.30770 0.32811 0.32920 0.33151 0.33196 0.33271 0.33387 0.33476 0.33683 0.39572 0.43663 0.46070 0.66486 RFO step: Lambda=-7.43634074D-08. 1 2 0.00126383 0.00000085 0.00006231 0.00006230 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 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61230 2.48124 1.93253 1.91413 2.93851 2.93321 2.09221 2.08673 2.93984 2.09171 2.08656 2.88053 2.08475 2.09735 2.89528 2.09747 2.10066 2.07302 2.15746 2.01927 2.10371 1.80973 1.91700 1.96611 1.91807 1.97175 1.88073 1.81972 1.91258 1.97143 1.91427 1.96747 1.87786 1.80269 1.98725 1.91876 1.95530 1.92952 1.87079 1.81566 1.95941 1.93667 1.96642 1.92403 1.86312 2.12646 2.23149 1.92483 0.05187 3.11419 3.12810 0.01987 3.05865 0.66691 -1.38102 2.80884 -1.38216 2.85310 0.75976 2.80449 0.75656 -1.33677 -0.59374 -2.71830 1.46566 1.45459 -0.66997 -2.76919 -2.72757 1.43105 -0.66817 -0.46855 -2.59977 1.60014 1.57820 -0.55302 -2.63629 -2.61307 1.53890 -0.54437 -2.80423 0.30928 -0.65831 2.45520 1.42709 -1.74258 -3.07310 0.09870 -0.94653 2.22528 1.13273 -1.97865 -0.00010 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00008 0.00002 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00015 -0.00012 0.00018 0.00014 -0.00011 0.00002 0.00004 -0.00001 -0.00002 0.00005 -0.00001 0.00009 -0.00002 0.00003 0.00002 -0.00006 0.00002 -0.00004 -0.00020 -0.00016 -0.00066 -0.00009 0.00003 0.00012 0.00003 -0.00003 -0.00006 -0.00008 -0.00005 0.00021 -0.00008 0.00001 -0.00002 0.00011 0.00009 -0.00006 0.00006 -0.00018 -0.00004 -0.00006 0.00012 -0.00017 0.00028 -0.00021 0.00003 -0.00007 0.00017 -0.00010 -0.00030 -0.00004 -0.00015 0.00007 0.00025 0.00042 0.00058 0.00051 0.00042 0.00058 0.00051 0.00040 0.00056 0.00049 0.00018 -0.00001 0.00001 0.00018 -0.00002 0.00001 0.00011 -0.00009 -0.00007 -0.00089 -0.00125 -0.00125 -0.00103 -0.00139 -0.00139 -0.00111 -0.00147 -0.00147 -0.00059 -0.00077 -0.00038 -0.00055 -0.00050 -0.00068 0.00083 0.00103 0.00109 0.00129 0.00117 0.00137 -0.00015 0.00005 0.00001 -0.00004 0.00000 0.00001 -0.00008 0.00007 0.00000 -0.00004 0.00005 0.00013 0.00005 -0.00006 0.00008 0.00001 0.00004 0.00028 -0.00002 0.00011 -0.00029 0.00020 0.00004 -0.00009 0.00007 -0.00009 -0.00011 0.00010 0.00000 0.00001 -0.00001 -0.00004 -0.00006 0.00016 -0.00011 0.00011 -0.00014 0.00007 -0.00008 0.00003 0.00001 -0.00002 0.00006 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00158 -0.00123 -0.00028 -0.00051 -0.00292 -0.00053 -0.00058 -0.00051 -0.00073 -0.00078 -0.00071 -0.00056 -0.00061 -0.00054 0.00088 0.00101 0.00110 0.00106 0.00119 0.00129 0.00091 0.00104 0.00114 -0.00003 -0.00013 -0.00005 0.00003 -0.00008 0.00000 -0.00008 -0.00019 -0.00011 -0.00114 -0.00094 -0.00125 -0.00105 -0.00139 -0.00119 0.00082 0.00060 0.00089 0.00068 0.00084 0.00063 0.00001 -0.00008 0.00019 0.00010 -0.00011 0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00004 0.00022 0.00003 -0.00004 0.00010 -0.00006 0.00006 0.00025 0.00012 0.00029 -0.00060 0.00011 0.00007 0.00003 0.00010 -0.00012 -0.00017 0.00002 -0.00005 0.00022 -0.00009 -0.00003 -0.00008 0.00028 -0.00002 0.00005 -0.00008 -0.00011 -0.00011 -0.00003 0.00013 -0.00020 0.00034 -0.00023 -0.00002 -0.00008 0.00016 -0.00008 0.00131 -0.00129 -0.00043 -0.00045 -0.00268 -0.00010 0.00001 0.00000 -0.00031 -0.00020 -0.00020 -0.00016 -0.00005 -0.00005 0.00106 0.00099 0.00111 0.00125 0.00117 0.00129 0.00102 0.00095 0.00107 -0.00092 -0.00138 -0.00131 -0.00100 -0.00147 -0.00139 -0.00119 -0.00165 -0.00158 -0.00173 -0.00171 -0.00162 -0.00160 -0.00189 -0.00187 0.00165 0.00163 0.00198 0.00196 0.00201 0.00199 2.61231 2.48116 1.93272 1.91423 2.93839 2.93323 2.09216 2.08679 2.93982 2.09172 2.08660 2.88075 2.08479 2.09731 2.89538 2.09741 2.10071 2.07326 2.15758 2.01956 2.10312 1.80984 1.91707 1.96614 1.91816 1.97163 1.88056 1.81974 1.91253 1.97165 1.91419 1.96744 1.87778 1.80297 1.98723 1.91881 1.95522 1.92942 1.87068 1.81563 1.95954 1.93648 1.96676 1.92380 1.86310 2.12638 2.23165 1.92475 0.05318 3.11289 3.12767 0.01942 3.05597 0.66681 -1.38101 2.80884 -1.38247 2.85290 0.75956 2.80433 0.75651 -1.33683 -0.59267 -2.71731 1.46677 1.45584 -0.66879 -2.76790 -2.72655 1.43200 -0.66711 -0.46947 -2.60115 1.59884 1.57720 -0.55448 -2.63768 -2.61426 1.53725 -0.54595 -2.80596 0.30757 -0.65993 2.45360 1.42520 -1.74445 -3.07145 0.10033 -0.94455 2.22724 1.13475 -1.97665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.005016 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511079e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 2 7 16 17 4 5 8 9 6 10 11 7 12 13 7 14 15 1.3824 1.313 1.0226 1.0129 1.555 1.5522 1.1071 1.1042 1.5557 1.1069 1.1042 1.5243 1.1032 1.1099 1.5321 1.1099 1.1116 -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 = 0.0001|-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 2 1 1 16 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 1 1 5 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 16 17 17 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 5 6 6 118.775 123.6134 115.6959 120.5338 103.6899 109.8362 112.6497 109.8972 112.9727 107.7577 104.2623 109.5826 112.9546 109.6798 112.7277 107.5935 103.2866 113.8611 109.9369 112.0307 110.5536 107.1886 104.0294 112.2659 110.9632 112.6675 110.239 106.7489 121.8373 127.855 110.2849 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 2 2 1 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 12 12 13 13 4 4 14 14 15 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 7 7 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 16 17 5 6 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 1 6 1 6 1 6 1 5 1 5 1 2.9719 178.4297 179.227 1.1382 175.2475 38.2112 -79.1264 160.9345 -79.192 163.4703 43.5312 160.6853 43.3476 -76.5915 -34.0186 -155.747 83.9762 83.342 -38.3863 -158.6631 -156.2784 81.9933 -38.2835 -26.8461 -148.956 91.6814 90.4244 -31.6854 -151.048 -149.7178 88.1724 -31.1902 -160.6707 17.7206 -37.7184 140.6728 81.7663 -99.8425 -176.0759 5.6551 -54.2321 127.4989 64.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.394610 0.000000 3.659431 4.761137 0.000000 3.716549 4.430823 1.542431 0.000000 2.431908 3.727893 1.538667 2.474658 0.000000 2.545966 2.975626 2.475572 1.539164 2.485278 0.000000 1.297989 2.337785 2.435188 2.440456 1.512064 1.511893 0.000000 4.186875 5.289095 1.104119 2.188878 2.184865 3.077250 3.055897 0.000000 4.489739 5.627901 1.102068 2.197520 2.194575 3.359334 3.310656 1.766836 0.000000 4.305669 4.937514 2.188258 1.104419 3.074749 2.184360 3.088243 3.018544 2.358299 0.000000 4.527597 5.128226 2.197082 1.101814 3.358839 2.196232 3.297249 2.358967 2.803536 1.767212 0.000000 2.710124 4.075018 2.206393 3.358821 1.105093 3.312782 2.176970 2.364378 2.825692 4.087341 4.067072 0.000000 2.813345 4.086367 2.201305 3.100098 1.107933 3.166183 2.155622 3.022975 2.371900 3.357537 4.104785 1.767255 0.000000 2.897526 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0.28368 -0.03240 -0.48714 -0.18003 0.64794 0.41052 0.32902 1.46850 0.09692 0.33370 0.87293 0.41449 -0.48383 0.46968 -0.13609 0.07005 0.83515 -0.01993 0.24675 0.97536 -0.16630 1.21341 0.15922 1.50888 0.77656 0.21347 -0.21698 0.40739 -0.66390 -0.16727 -0.35935 0.04667 -0.12916 0.05602 0.43901 0.14026 -0.26625 -1.24979 -0.73857 0.01874 0.62455 0.81712 0.67982 0.27587 -1.14034 1.45102 -1.65044 0.80758 1.19676 0.16088 0.00379 0.08348 0.89651 -0.10195 -0.03117 -0.09309 -0.08162 0.02640 0.00921 0.00896 -0.00004 -0.00016 -0.00009 -0.00012 -0.00018 -0.00009 -0.00018 0.07448 -0.06250 0.09082 -0.00539 -0.07356 0.01798 0.18970 0.12450 -0.09287 -0.03675 0.00908 0.03954 -0.04056 0.03661 0.01899 0.00461 0.00630 -0.00100 -0.11962 -0.01282 -0.07454 -0.07474 0.01971 -0.02848 -0.02951 -0.04719 -0.01568 -0.01645 -0.02988 0.06205 -0.04884 0.00782 0.01500 0.02873 -0.00423 0.04420 -0.01196 0.00336 -0.01051 0.02079 0.01745 -0.09969 0.04121 -0.00009 -0.07113 -0.06750 0.04820 0.04042 0.11789 -0.05304 -0.03317 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0.00751 0.00150 -0.03495 -0.08411 0.02650 0.00005 -0.00012 0.00005 -0.00006 0.00004 -0.00002 -0.00008 0.07071 -0.06805 0.09285 -0.01610 -0.05629 0.05077 -0.00148 -0.12413 0.19759 0.09852 -0.00961 -0.00103 0.02898 -0.08027 -0.01230 0.01680 -0.03568 -0.00474 0.04891 -0.06792 -0.01929 -0.08730 0.01363 -0.00850 0.01211 0.09093 0.05488 0.02560 0.05698 -0.00553 -0.00374 -0.03397 -0.01305 -0.05241 0.00663 -0.04961 0.03209 0.01556 -0.00224 -0.01338 -0.01825 0.02358 -0.00841 0.01740 -0.04265 -0.04871 0.04553 0.04857 -0.12822 0.03412 -0.15683 -0.00632 0.03946 -0.11261 -0.07032 -0.00190 0.16368 0.00426 -0.20117 0.19449 -0.20045 0.86343 0.26976 0.73600 -0.08886 0.18618 0.34438 -0.08186 -0.02557 -0.08207 -0.16491 0.01276 -0.46035 0.34841 0.32899 0.10450 0.00124 -0.00059 -0.00176 0.00589 -0.00013 -0.00712 0.00801 0.00190 -0.00031 0.00034 0.00042 0.00077 0.00034 0.00072 -0.00506 -0.01387 0.01761 -0.00122 -0.02144 0.01604 -0.01002 -0.08056 0.12986 0.07470 -0.00531 -0.01778 0.02514 -0.08606 -0.02412 0.01206 -0.03131 0.00066 0.04979 -0.05743 -0.02466 -0.79986 0.03304 -0.36212 0.16658 1.25889 0.71690 0.16250 1.02207 0.13515 -0.00785 -0.24366 -0.20612 -0.13581 0.00750 -0.28046 0.12313 0.06103 0.05933 0.01625 -0.12980 -0.10725 0.02252 0.06268 -0.06998 -0.03108 0.04493 0.23234 -0.18444 -0.05116 -0.13334 0.01062 -0.45909 0.09823 -0.51351 0.36296 0.84324 -0.12017 -1.07261 -1.08112 -0.04262 -1.71712 -0.55207 -0.68955 0.41545 -0.32610 0.43015 -0.11880 0.02957 -0.01702 0.10517 -0.09108 -0.05987 -0.18451 0.01340 0.25788 -0.04568 0.01825 0.00059 -0.00598 -0.02150 -0.09107 0.02876 1 N 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 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 1 N 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 1.15982 0.83025 0.89395 0.74152 0.91118 1.09906 0.88181 0.01851 0.22880 0.27964 1.15941 0.83100 0.85270 0.78086 0.91693 0.95917 1.16979 0.16553 0.19170 0.49978 1.17429 0.81429 0.72546 0.60452 0.89117 0.85034 0.92283 0.14249 0.07124 0.24371 1.17429 0.81426 0.72558 0.61070 0.85853 0.87852 0.92541 0.09886 0.11012 0.24343 1.17426 0.81420 0.72724 0.62214 0.85145 0.90159 0.92813 0.07114 0.14870 0.23432 1.17424 0.81423 0.72553 0.62558 0.87438 0.89445 0.92048 0.11780 0.14304 0.23326 1.17444 0.81416 0.76821 0.33933 0.88050 0.88403 0.78524 -0.03599 0.11021 0.22132 0.51703 0.26319 0.51719 0.25893 0.51652 0.25914 0.51728 0.26098 0.51162 0.25044 0.51057 0.25683 0.50881 0.24393 0.51235 0.26510 0.50620 0.23150 0.50440 0.19893 -0.5458 1.5201 -1.4036 2.1398 -38.9498 -43.6320 -42.8936 2.6137 -4.6723 -1.5094 2.8753 -1.8069 -1.0684 2.6137 -4.6723 -1.5094 30.3470 -1.7603 3.5753 -0.8365 0.6818 -11.9968 -1.2266 -0.4950 -0.1131 -3.3666 -656.6290 -281.7007 -72.6239 -3.7965 -37.2315 10.3781 -1.0935 4.1604 -1.0843 -178.8751 -139.9617 -53.1186 -11.4736 -0.8797 2.0927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.382368 0.000000 3.651060 4.685584 0.000000 3.721026 4.384905 1.554992 0.000000 2.481751 3.745062 1.552188 2.443305 0.000000 2.557421 2.918755 2.455634 1.555697 2.508031 0.000000 1.313016 2.320000 2.412536 2.433760 1.524309 1.532115 0.000000 3.956726 4.914704 1.107148 2.193666 2.191984 2.850155 2.849862 0.000000 4.591064 5.695461 1.104249 2.227075 2.228582 3.434828 3.382485 1.786307 0.000000 4.157510 4.820535 2.190199 1.106886 2.833357 2.192074 2.933945 3.090683 2.471572 0.000000 4.620983 5.129064 2.230786 1.104160 3.426798 2.228602 3.376542 2.481687 2.721023 1.784153 0.000000 2.721440 4.063735 2.238689 3.417623 1.103204 3.388526 2.191378 2.469201 2.769104 3.904323 4.295775 0.000000 2.964213 4.217136 2.194526 2.885152 1.109869 3.103944 2.177899 3.085470 2.456453 2.844232 3.940622 1.781162 0.000000 2.920811 2.912350 3.397854 2.227255 3.326836 1.109931 2.211345 3.920029 4.258722 2.416037 2.792710 4.267612 3.658574 0.000000 2.942250 3.022706 2.983247 2.212081 3.208374 1.111620 2.182070 2.969564 4.025238 3.077034 2.443435 3.875535 4.010248 1.782909 0.000000 2.126485 1.022649 4.775433 4.158734 4.120765 2.609634 2.598340 4.999019 5.808123 4.591392 4.754011 4.622032 4.619647 2.364898 2.571363 0.000000 2.037447 1.012914 5.589321 5.381040 4.517472 3.930457 3.205927 5.789658 6.578163 5.786589 6.139155 4.679312 4.922316 3.876018 3.993129 1.767578 0.000000 5.7946996 1.8279039 1.4632926 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= 90 90 90 90 90 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= 1953 NPrTT= 9768 LenC2= 1923 LenP2D= 7282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.27D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -305.423570805716 -305.468800440113 -0.045229634398 -305.570799094262 -0.101998654149 -305.565842510488 0.004956583774 -305.574207158846 -0.008364648358 -305.574497777834 -0.000290618989 -305.574513753828 -0.000015975994 -305.574514448034 -0.000000694205 -305.574549338283 -0.000034890250 -305.574549410832 -0.000000072549 -305.574549375792 0.000000035041 -305.574549422966 -0.000000047174 -305.574549423571 -0.000000000605 -305.574549423644 -0.000000000073 -305.574549423647 -0.000000000003 -305.574549423649 -0.000000000002 -305.574549424 16 3.042696997024e+02 -1.318152823751e+03 4.047659854558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351014. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14734636e-01 5.98049386e-01 -5.52227330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000445247 -0.018607444 0.010541404 0.013294120 0.000018509 -0.010182734 -0.008369395 -0.005815399 -0.003342003 -0.006376126 0.007342108 0.003438255 -0.001219987 -0.010394670 0.001372409 0.006436937 0.008371576 0.002374954 -0.006102393 -0.000837639 -0.005229489 0.000529069 0.000204398 -0.001429414 -0.001892059 -0.000418410 0.000125657 0.000774436 -0.000099285 0.000935884 -0.001347937 0.001469216 -0.000329696 0.001050888 -0.000092531 0.000790434 0.000340557 0.000666502 0.000348544 0.002634653 0.001244530 -0.000379820 0.001321944 0.002129744 -0.002821438 -0.004214518 0.015102014 -0.000779831 0.002694563 -0.000283220 0.004566882 0.018607444 0.005539351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -305.583421467166 -305.583469419498 -0.000047952331 -305.583469721114 -0.000000301616 -305.583469730384 -0.000000009271 -305.583470244243 -0.000000513858 -305.583391086705 0.000079157538 -305.583391168820 -0.000000082115 -305.583391146426 0.000000022393 -305.583391173504 -0.000000027078 -305.583391174326 -0.000000000823 -305.583391174411 -0.000000000085 -305.583391174421 -0.000000000010 -305.583391174 12 3.040301861672e+02 -1.317573809792e+03 4.046339190985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9350872. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 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 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 -14.010233 -14.009917 -9.911236 -9.897615 -9.893187 -9.888666 -9.885849 -0.892610 -0.758830 -0.703269 -0.641090 -0.594831 -0.513399 -0.499707 -0.464234 -0.441868 -0.419600 -0.366212 -0.348213 -0.345556 -0.313082 -0.297770 -0.296235 -0.292530 -0.277882 -0.202258 -0.164772 -0.007392 0.059374 0.092806 0.107258 0.112210 0.126975 0.142134 0.144612 0.160037 0.174169 0.183569 0.195631 0.202964 0.205666 0.223135 0.229474 0.259735 0.267713 0.285574 0.302648 0.326355 0.335245 0.369858 0.390299 0.395752 0.403295 0.426639 0.441745 0.453213 0.470898 0.488922 0.500934 0.514446 0.553462 0.570455 0.628166 0.647924 0.679850 0.792889 0.852083 0.908851 0.912672 0.957961 0.979703 0.995648 1.023145 1.075651 1.098536 1.124010 1.146328 1.196906 1.204381 1.253897 1.345628 1.391402 1.447640 22.453044 22.579922 22.615036 22.667102 22.673696 31.407927 31.529871 22.047999 22.049071 15.956309 15.957453 15.958548 15.958593 15.957247 2.019298 1.497262 1.816165 1.409299 1.566463 1.308026 1.603426 1.310239 1.217837 0.945917 0.981105 1.210495 1.304546 1.379994 1.355225 1.331614 1.273461 1.092739 1.878877 1.627887 1.780160 1.391206 1.086664 1.408713 1.034306 1.122335 1.184304 1.198753 1.238243 1.460731 1.298962 1.616772 1.279701 1.145662 1.259753 1.144182 1.505261 1.521605 1.230840 1.553887 1.210631 1.650686 1.534223 1.431964 1.556359 1.530964 2.501719 2.267286 2.158934 2.316418 2.450891 2.060689 1.862857 3.108718 1.872178 2.337139 1.979515 1.849248 2.457136 2.822806 2.990273 3.095216 3.035496 3.127030 3.056539 2.925242 2.527675 2.576619 2.559685 2.620797 2.943485 2.824767 2.620170 3.077152 2.720238 3.729396 57.421332 57.412085 57.410987 57.372494 57.371982 80.080157 80.059986 3.040301861672D+02 PT554.500S 2018-02-15T06:43:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C H H H H H H H H H H -0.044534 -0.526883 -0.440326 -0.439703 -0.473170 -0.522999 0.058545 0.219789 0.223887 0.224340 0.221734 0.237942 0.232600 0.247257 0.222547 0.262306 0.296667 0.00000 -9.88867 -9.88585 -0.89261 -0.75883 -0.70327 -0.64109 -0.59483 -0.51340 -0.49971 -0.46423 -0.44187 -0.41960 -0.36621 -0.34821 -0.34556 -0.31308 -0.29777 -0.29623 -0.29253 -0.27788 -0.20226 -0.16477 -0.00739 0.05937 0.09281 0.10726 0.11221 0.12698 0.14213 0.14461 0.16004 0.17417 0.18357 0.19563 0.20296 0.20567 0.22313 0.22947 0.25973 0.26771 0.28557 0.30265 0.32635 0.33524 0.36986 0.39030 0.39575 0.40330 0.42664 0.44174 0.45321 0.47090 0.48892 0.50093 0.51445 0.55346 0.57046 0.62817 0.64792 0.67985 0.79289 0.85208 0.90885 0.91267 0.95796 0.97970 0.99565 1.02314 1.07565 1.09854 1.12401 1.14633 1.19691 1.20438 1.25390 1.34563 1.39140 1.44764 22.45304 22.57992 22.61504 22.66710 22.67370 31.40793 31.52987 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 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 -14.01023 -14.00992 -9.91124 -9.89762 -9.89319 -9.88867 -9.88585 -0.89261 -0.75883 -0.70327 -0.64109 -0.59483 -0.51340 -0.49971 -0.46423 -0.44187 -0.41960 -0.36621 -0.34821 -0.34556 -0.31308 -0.29777 -0.29623 -0.29253 -0.27788 -0.20226 -0.16477 -0.00739 0.05937 0.09281 0.10726 0.11221 0.12698 0.14213 0.14461 0.16004 0.17417 0.18357 0.19563 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79 80 81 82 83 84 85 86 87 88 89 90 1 N 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 1.15988 0.83020 0.89778 0.75272 0.91712 1.08268 0.87127 -0.00428 0.22153 0.26586 1.15910 0.83151 0.82148 0.71674 0.94176 0.93381 1.24366 0.19591 0.20131 0.57207 1.17432 0.81429 0.72538 0.61915 0.89080 0.84513 0.91217 0.15532 0.07327 0.21190 1.17432 0.81426 0.72485 0.62675 0.85239 0.87803 0.91589 0.10600 0.12295 0.21136 1.17428 0.81423 0.72561 0.63851 0.84844 0.90259 0.91887 0.08080 0.15754 0.22312 1.17427 0.81425 0.72264 0.64315 0.86897 0.88879 0.91344 0.13493 0.14105 0.21919 1.17440 0.81425 0.75919 0.35889 0.86758 0.86635 0.81878 -0.05722 0.07628 0.22047 0.51413 0.27629 0.51556 0.26405 0.51440 0.27665 0.51542 0.26587 0.51198 0.25121 0.51086 0.27287 0.51081 0.27397 0.50862 0.26598 0.49642 0.20614 0.49799 0.18648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C H H H H H H H H H H 0.005220 -0.617349 -0.421743 -0.426800 -0.483977 -0.520687 0.101034 0.209580 0.220389 0.208950 0.218709 0.236802 0.216275 0.215227 0.225400 0.297441 0.315531 0.00000 -4.45866755e-02 8.18898352e-01 -2.58643803e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1133 2.0814 -0.0657 2.0856 -37.6015 -43.0376 -44.1405 4.3359 -0.8240 -0.5206 3.9917 -1.4444 -2.5473 4.3359 -0.8240 -0.5206 37.0140 2.7362 9.7084 1.7643 6.3495 -0.2461 -2.7332 0.1134 1.8372 -0.0044 -610.3935 -277.0391 -81.3907 10.6583 1.0361 14.8123 2.4878 21.3192 1.5863 -169.4882 -146.7754 -57.7736 -2.3323 6.1441 1.0185 0 -305.5833912 7.064E-9 4.798E-5 2.9677438,-1.0738924,-1.8938513,3.2236048,-0.6126604,-0.3870701 C01 [X(C5H10N2)] -0.0445867 0.8188984 -0.0258644 @ 0.000048181 0.000131518 0.000029695 -0.000107439 -0.000215361 0.000015965 0.000040636 0.000033097 -0.000032425 -0.000011712 -0.000043044 -0.000006654 -0.000069073 0.000003260 0.000025899 0.000006418 0.000037887 0.000061735 0.000076664 -0.000058407 -0.000024595 -0.000019908 -0.000010927 0.000023059 -0.000022114 -0.000007317 0.000009389 -0.000004234 0.000009213 -0.000012186 -0.000002404 0.000025775 -0.000005811 0.000002868 -0.000009849 -0.000003295 0.000007713 -0.000007573 -0.000010598 -0.000006600 0.000014468 -0.000027204 -0.000000758 -0.000004451 -0.000031890 0.000034742 0.000056204 -0.000007817 0.000027019 0.000045509 -0.000003265 88.0669 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000253276 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-458.inp" -scrdir="/scratch/" chk=000253276-Freq.chk nprocshared=4 mem=3GB #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 000253276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000059 0.009600 0.003475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.304111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 303.3263436820 90 208 90 27 27 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 88.0669 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.382368 0.000000 3.651060 4.685584 0.000000 3.721025 4.384905 1.554991 0.000000 2.481750 3.745061 1.552188 2.443305 0.000000 2.557420 2.918755 2.455634 1.555697 2.508030 0.000000 1.313015 2.320000 2.412536 2.433760 1.524309 1.532115 0.000000 3.956726 4.914704 1.107148 2.193666 2.191985 2.850155 2.849862 0.000000 4.591064 5.695461 1.104250 2.227076 2.228582 3.434828 3.382485 1.786307 0.000000 4.157509 4.820535 2.190199 1.106886 2.833357 2.192074 2.933945 3.090683 2.471572 0.000000 4.620983 5.129064 2.230785 1.104160 3.426797 2.228602 3.376542 2.481687 2.721023 1.784153 0.000000 2.721439 4.063734 2.238690 3.417623 1.103204 3.388525 2.191379 2.469201 2.769105 3.904323 4.295775 0.000000 2.964213 4.217136 2.194526 2.885152 1.109869 3.103943 2.177899 3.085471 2.456453 2.844232 3.940621 1.781162 0.000000 2.920810 2.912349 3.397854 2.227255 3.326836 1.109931 2.211344 3.920030 4.258722 2.416037 2.792710 4.267612 3.658573 0.000000 2.942250 3.022706 2.983247 2.212081 3.208374 1.111620 2.182070 2.969564 4.025239 3.077034 2.443435 3.875535 4.010248 1.782909 0.000000 2.126485 1.022650 4.775433 4.158734 4.120764 2.609634 2.598339 4.999020 5.808123 4.591391 4.754011 4.622031 4.619646 2.364897 2.571363 0.000000 2.037447 1.012914 5.589320 5.381039 4.517472 3.930457 3.205926 5.789658 6.578162 5.786589 6.139155 4.679312 4.922315 3.876017 3.993129 1.767579 0.000000 C5H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.2/rA:17N2NCCCCC3HHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;; 5.7947016 1.8279042 1.4632929 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= 1953 NPrTT= 9768 LenC2= 1923 LenP2D= 7282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.27D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -305.438226469048 -305.479126465274 -0.040899996226 -305.572042515792 -0.092916050518 -305.565348596941 0.006693918851 -305.583166597570 -0.017818000629 -305.583479293892 -0.000312696322 -305.583496687637 -0.000017393744 -305.583497806235 -0.000001118598 -305.583394243607 0.000103562628 -305.583394300321 -0.000000056714 -305.583394257672 0.000000042649 -305.583394321080 -0.000000063407 -305.583394321500 -0.000000000421 -305.583394321534 -0.000000000034 -305.583394321546 -0.000000000012 -305.583394322 15 3.040301842310e+02 -1.317573878713e+03 4.046339564784e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9351024. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9347578. 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= 4095 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= 3.15D-15 1.85D-09 XBig12= 1.53D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 6.48D+01 2.22D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 8.07D-02 3.94D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.95D-05 7.11D-04. 22 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 1.40D-09 6.82D-06. 3 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 5.40D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 229 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.012 2.646 64.368 -1.465 -0.875 46.480 158.126 2.634 101.263 -5.018 -2.211 75.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.700S 2018-02-15T06:44:12.000+01:00 -14.01023 -14.00992 -9.91124 -9.89762 -9.89318 -9.88866 -9.88585 -0.89261 -0.75883 -0.70327 -0.64109 -0.59483 -0.51340 -0.49971 -0.46423 -0.44187 -0.41960 -0.36621 -0.34821 -0.34556 -0.31308 -0.29777 -0.29623 -0.29253 -0.27788 -0.20226 -0.16477 -0.00740 0.05937 0.09281 0.10726 0.11221 0.12698 0.14214 0.14461 0.16004 0.17417 0.18357 0.19563 0.20297 0.20566 0.22314 0.22948 0.25974 0.26771 0.28558 0.30265 0.32637 0.33523 0.36985 0.39031 0.39576 0.40330 0.42664 0.44175 0.45321 0.47090 0.48892 0.50093 0.51444 0.55346 0.57045 0.62817 0.64790 0.67985 0.79288 0.85208 0.90885 0.91268 0.95796 0.97970 0.99565 1.02315 1.07565 1.09853 1.12401 1.14632 1.19690 1.20438 1.25389 1.34563 1.39140 1.44765 22.45304 22.57992 22.61504 22.66710 22.67369 31.40793 31.52987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C H H H H H H H H H H 0.005206 -0.617344 -0.421696 -0.426811 -0.483986 -0.520622 0.100983 0.209562 0.220380 0.208952 0.218697 0.236801 0.216288 0.215226 0.225393 0.297441 0.315531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C 0.005206 -0.004373 0.008247 0.000838 -0.030898 -0.080004 0.100983 0.00000 -4.50818642e-02 8.19204172e-01 -8.37892407e-03 9.10124570e+01 2.64617356e+00 6.43680474e+01 -1.46541015e+00 -8.75465632e-01 4.64799492e+01 -16.5406 -7.2853 0.0007 0.0008 0.0009 22.0152 84.0902 135.8756 214.9480 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 84.0709 135.8752 214.9322 222.4974 293.0854 384.9688 478.5602 543.1200 576.5437 608.3922 747.3352 830.1796 851.1869 896.6729 911.4878 966.7470 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