Gaussian 09 GINC-KIMIK2068 CBGUSER 000022649 EM64L-G09RevD.01 29-Apr-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 158.0938 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19510.inp" -scrdir="/scratch/" chk=000022649.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 4 4 6 12 12 18 19 7 8 9 13 10 14 11 15 11 16 17 1.2344 1.2342 1.532 1.3952 1.4381 1.3819 1.0138 1.0147 1.3949 1.3949 1.395 1.0863 1.3949 1.0867 1.3946 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 2 12 12 18 3 3 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 12 12 3 18 19 19 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 5 5 120.6346 118.7353 120.6301 116.9163 122.5573 120.7948 116.5883 119.9889 120.015 119.9961 120.0018 122.1884 117.7768 119.9942 121.7814 118.2193 120.0005 120.0256 119.9722 120.0053 120.016 119.9785 120.0021 120.004 119.9938 123.2755 119.281 117.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 4 4 12 12 4 4 6 6 18 18 19 19 3 3 8 8 3 3 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 16 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 2 7 8 7 8 1 5 1 5 1 3 1 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 -179.9993 0.016 150.0053 -30.0211 -30.0103 149.9633 151.563 -30.007 -28.4217 150.0082 175.8131 -2.6819 -1.2821 -179.7772 179.9841 -2.1533 0.0106 177.8731 -179.9806 -0.8159 -0.007 179.1577 -0.0097 179.5134 -177.9652 1.558 0.0027 179.8384 -179.1915 0.6442 0.0054 179.9274 -179.5181 0.404 -0.0018 -179.9239 -179.8376 0.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3516 LenP2D= 12573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.43D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.01320 0.01520 0.01930 0.02005 0.02116 0.02131 0.02156 0.02157 0.02158 0.02159 0.02161 0.02175 0.02181 0.04561 0.06375 0.11951 0.15522 0.15981 0.16000 0.16001 0.16009 0.16555 0.17826 0.21854 0.22006 0.23200 0.23892 0.24595 0.25173 0.29926 0.33547 0.35031 0.35232 0.35248 0.35265 0.35440 0.38738 0.42263 0.42799 0.43331 0.45206 0.45795 0.46414 0.46517 0.47194 0.49473 0.51562 0.75455 0.86912 0.92965 RFO step: Lambda=-7.85249109D-07. 1 2 3 0.00187616 0.00000176 0.00000000 0.00000293 0.00000265 0.00000265 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.37288 2.42942 2.68764 2.74229 2.81716 2.58811 1.94741 1.92611 2.67403 2.67568 2.66572 2.06358 2.66560 2.06701 2.67255 2.06936 2.67156 2.06943 2.06971 1.95344 2.24392 2.08488 2.04070 2.09127 2.04251 2.14837 2.10698 2.06904 2.10663 2.08043 2.09956 2.10313 2.08589 2.08902 2.10827 2.10455 2.08277 2.09585 2.09898 2.08620 2.09798 2.08984 2.09640 2.09694 2.09966 2.19362 1.98991 3.07800 -0.01603 2.35958 -0.74699 -0.82472 2.35190 3.10199 -0.03849 0.01107 -3.12941 -3.09985 0.04056 -0.00578 3.13462 -3.11111 0.04274 -0.00530 -3.13464 3.10335 -0.04081 -0.00322 3.13581 0.00935 -3.13645 3.13867 -0.00713 0.00778 3.14155 -3.13122 0.00255 -0.00488 -3.14153 3.14095 0.00430 -0.00379 3.13286 -3.13751 -0.00085 0.00017 -0.00011 -0.00022 0.00002 -0.00040 0.00006 -0.00001 -0.00007 0.00006 -0.00003 0.00006 0.00000 0.00009 0.00000 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00015 0.00021 -0.00006 0.00007 0.00005 -0.00011 0.00007 0.00003 -0.00008 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00016 0.00018 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00016 0.00004 0.00009 -0.00043 0.00011 0.00000 -0.00003 0.00012 0.00006 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00015 -0.00019 0.00033 0.00033 0.00004 -0.00010 -0.00008 -0.00011 0.00015 -0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00002 0.00010 -0.00007 -0.00003 -0.00006 0.00006 0.00000 0.00011 -0.00028 0.00016 0.00042 0.00050 0.00158 0.00172 0.00150 0.00164 -0.00287 -0.00249 -0.00278 -0.00240 0.00218 0.00178 -0.00006 -0.00047 0.00022 0.00020 0.00008 0.00007 -0.00016 -0.00023 -0.00002 -0.00009 -0.00007 -0.00013 -0.00006 -0.00012 -0.00005 -0.00010 0.00002 -0.00003 0.00001 -0.00011 0.00007 -0.00005 0.00006 0.00017 0.00011 0.00022 0.00015 -0.00031 -0.00032 -0.00006 -0.00114 0.00008 -0.00005 -0.00011 0.00004 -0.00015 0.00000 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00050 0.00044 0.00009 -0.00033 0.00027 -0.00049 0.00029 0.00023 -0.00041 0.00019 -0.00012 -0.00002 0.00013 -0.00010 0.00011 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00005 0.00006 -0.00011 0.00010 -0.00056 0.00046 -0.00107 -0.00178 0.00091 0.00063 0.00157 0.00128 0.00264 0.00272 0.00190 0.00198 -0.00062 -0.00071 0.00086 0.00077 -0.00013 0.00007 0.00014 0.00035 0.00003 0.00027 -0.00025 -0.00001 0.00003 0.00006 -0.00018 -0.00015 0.00019 -0.00004 -0.00006 -0.00028 -0.00009 -0.00004 -0.00012 -0.00007 -0.00002 -0.00007 0.00020 0.00015 0.00026 -0.00047 -0.00028 0.00003 -0.00157 0.00019 -0.00005 -0.00014 0.00017 -0.00009 0.00006 -0.00004 0.00007 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00065 0.00025 0.00042 0.00000 0.00033 -0.00058 0.00022 0.00011 -0.00025 0.00014 -0.00009 -0.00005 0.00014 -0.00014 0.00016 -0.00002 0.00000 -0.00006 0.00007 0.00010 -0.00004 -0.00006 -0.00001 0.00011 -0.00010 0.00022 -0.00084 0.00062 -0.00064 -0.00128 0.00249 0.00235 0.00306 0.00292 -0.00023 0.00023 -0.00088 -0.00042 0.00156 0.00107 0.00079 0.00031 0.00008 0.00027 0.00022 0.00041 -0.00012 0.00004 -0.00027 -0.00010 -0.00005 -0.00008 -0.00024 -0.00027 0.00014 -0.00013 -0.00003 -0.00030 -0.00008 -0.00014 -0.00005 -0.00011 0.00004 0.00010 0.00031 0.00037 2.37315 2.42895 2.68735 2.74232 2.81559 2.58830 1.94735 1.92596 2.67420 2.67559 2.66578 2.06354 2.66567 2.06698 2.67258 2.06938 2.67158 2.06946 2.06972 1.95279 2.24417 2.08530 2.04071 2.09160 2.04192 2.14859 2.10709 2.06879 2.10677 2.08034 2.09950 2.10327 2.08575 2.08918 2.10825 2.10455 2.08271 2.09592 2.09908 2.08616 2.09792 2.08983 2.09651 2.09683 2.09987 2.19278 1.99053 3.07735 -0.01732 2.36207 -0.74464 -0.82166 2.35482 3.10176 -0.03826 0.01019 -3.12983 -3.09829 0.04163 -0.00499 3.13493 -3.11102 0.04301 -0.00508 -3.13423 3.10323 -0.04076 -0.00349 3.13571 0.00931 -3.13652 3.13843 -0.00740 0.00792 3.14141 -3.13125 0.00225 -0.00496 3.14151 3.14090 0.00419 -0.00375 3.13296 -3.13720 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000073 0.007073 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.467096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 4 4 6 12 12 18 19 7 8 9 13 10 14 11 15 11 16 17 1.2557 1.2856 1.4222 1.4512 1.4908 1.3696 1.0305 1.0193 1.415 1.4159 1.4106 1.092 1.4106 1.0938 1.4143 1.0951 1.4137 1.0951 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 2 12 12 18 3 3 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 12 12 3 18 19 19 7 8 8 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 5 5 111.9237 128.5674 119.4549 116.9238 119.8209 117.0269 123.0925 120.7208 118.5474 120.7009 119.1998 120.2958 120.5006 119.5127 119.692 120.7951 120.582 119.3339 120.0836 120.2628 119.5304 120.2053 119.7389 120.1148 120.1457 120.3015 125.6853 114.0132 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0002 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 6 12 4 4 12 12 4 4 6 6 18 18 19 19 3 3 8 8 3 3 7 7 6 6 13 13 6 6 14 14 7 7 15 15 8 8 16 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 2 7 8 7 8 1 5 1 5 1 3 1 3 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 176.3562 -0.9187 135.1939 -42.7992 -47.253 134.7539 177.7307 -2.2054 0.6342 -179.3019 -177.6084 2.3237 -0.3314 179.6007 -178.2533 2.4486 -0.3036 -179.6017 177.809 -2.338 -0.1845 179.6685 0.536 -179.7051 179.8326 -0.4084 0.4457 179.9975 -179.4056 0.1461 -0.2795 180.0035 179.9634 0.2463 -0.2171 179.4998 -179.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13247 0.85921 0.97318 0.84376 1.25602 1.08622 1.05736 0.41069 0.26910 0.33376 1.13267 0.85891 0.99022 0.91550 0.98290 1.33627 1.00582 0.17048 0.43976 0.36194 1.15943 0.83065 0.84190 0.78181 0.97483 0.92648 1.10771 0.13338 0.12347 0.42945 1.16072 0.82933 0.98289 0.87668 0.94121 0.91269 0.76539 0.00611 0.21219 0.22606 1.15910 0.83133 0.82722 0.71307 0.99710 1.05221 1.10227 0.22931 0.28718 0.40898 1.17428 0.81409 0.76882 0.25226 0.81208 0.95892 0.85166 -0.12118 -0.14596 0.13106 1.17433 0.81405 0.75608 0.51469 0.93966 0.91254 0.78783 0.07554 0.13005 0.22175 1.17432 0.81407 0.75365 0.52903 0.93181 0.91852 0.79207 0.08434 0.16808 0.22022 1.17438 0.81411 0.75677 0.51607 0.92356 0.91980 0.78287 -0.00252 0.12543 0.21731 1.17438 0.81413 0.75677 0.51211 0.92780 0.91655 0.78095 0.01342 0.09598 0.21917 1.17438 0.81414 0.75754 0.51720 0.94980 0.89837 0.77584 0.15158 0.00224 0.20192 1.17444 0.81437 0.79374 0.14405 0.85471 0.84413 0.81369 0.10712 0.11105 0.12718 0.51580 0.22442 0.51562 0.21925 0.51918 0.24255 0.51932 0.24299 0.51981 0.24182 0.48771 0.17619 0.48795 0.16584 -0.4291 0.0753 2.0673 2.1127 -54.6118 -71.6360 -70.7930 5.4429 4.7278 7.2431 11.0685 -5.9557 -5.1127 5.4429 4.7278 7.2431 6.2924 -4.9388 -0.8306 -14.5371 26.7984 12.8916 9.1337 -5.6775 5.1365 -1.1339 -1651.6939 -655.4906 -143.4152 102.6569 44.2196 7.2181 25.2719 -1.5882 -11.4949 -400.3307 -351.9963 -133.2339 26.1361 6.0976 -13.1853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.178882 0.000000 2.384974 2.308969 0.000000 3.726561 1.285592 1.422237 0.000000 2.336405 2.614620 2.399974 2.938432 0.000000 2.843616 3.562184 1.451159 2.381138 3.734986 0.000000 2.894080 4.690734 2.491230 3.579855 4.379426 1.415038 0.000000 4.047894 4.045899 2.464649 2.819385 4.772303 1.415909 2.460284 0.000000 4.115809 5.914583 3.772931 4.711890 5.765568 2.437184 1.410639 2.826172 0.000000 4.995740 5.420309 3.758061 4.166956 6.070554 2.441775 2.833262 1.410573 2.445878 0.000000 5.027293 6.224271 4.271106 4.953193 6.491731 2.820586 2.453572 2.449152 1.414253 1.413731 0.000000 1.255675 2.933884 1.490776 2.624659 1.369568 2.540844 3.077738 3.700001 4.439035 4.892437 5.195057 0.000000 2.498310 4.839866 2.724728 3.915939 4.076646 2.180325 1.092000 3.449159 2.178540 3.925249 3.444541 2.855934 0.000000 4.509539 3.657198 2.671371 2.582533 4.782211 2.176127 3.446562 1.093815 3.919902 2.183115 3.444863 3.941626 4.346380 0.000000 4.628293 6.817159 4.655870 5.657690 6.446787 3.428063 2.168545 3.921227 1.095060 3.439515 2.179879 5.128851 2.501396 5.014938 0.000000 5.970685 6.041601 4.633124 4.837387 6.924682 3.432979 3.928352 2.170642 3.440449 1.095096 2.180742 5.814159 5.020334 2.510366 4.347839 0.000000 6.017850 7.291134 5.366324 6.013389 7.574213 3.915823 3.444386 3.441345 2.180367 2.180228 1.095246 6.264088 4.348086 4.351310 2.512691 2.514706 0.000000 3.239963 1.806225 2.532663 2.521962 1.030523 3.979714 4.828366 4.849115 6.202788 6.220599 6.799828 2.083607 4.651557 4.677625 6.966940 6.993377 7.894912 0.000000 2.567650 3.557014 3.331980 3.957511 1.019252 4.569486 5.049040 5.651469 6.417818 6.902540 7.234069 2.045298 4.604151 5.698536 7.002036 7.776419 8.295509 1.802174 0.000000 1.8349850 0.6462167 0.5110535 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3514 LenP2D= 12549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.63D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.510002621258 -583.432377339901 1.077625281357 -584.162913146092 -0.730535806191 -583.799246998831 0.363666147261 -584.826546508101 -1.027299509270 -584.827803222133 -0.001256714032 -584.848621649132 -0.020818426999 -584.849776268212 -0.001154619080 -584.849977269263 -0.000201001050 -584.849987288803 -0.000010019541 -584.849994713355 -0.000007424552 -584.849996506167 -0.000001792812 -584.850006819286 -0.000010313119 -584.850006495527 0.000000323760 -584.850006891613 -0.000000396086 -584.850006928884 -0.000000037271 -584.850006953631 -0.000000024747 -584.850006954820 -0.000000001188 -584.850006954939 -0.000000000120 -584.850006954975 -0.000000000036 -584.850006954984 -0.000000000009 -584.850006955 21 5.827956083524e+02 -2.695861024614e+03 8.637399896346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68803663e-01 2.96223399e-02 8.13354044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.021819420 0.028440666 -0.027000948 0.026177877 -0.002140945 0.000125147 0.052507120 -0.007833783 0.007954377 -0.054100973 -0.006093263 -0.001968112 -0.001232505 -0.009620030 0.014262978 -0.000630651 -0.008603008 -0.003221116 -0.003427387 0.017381229 0.011845228 -0.004005818 -0.018391501 -0.007821936 -0.001389848 0.005600977 0.002184253 -0.002981378 -0.006336961 -0.000845925 -0.015610734 0.000963950 -0.000024381 0.027334394 0.004605587 0.015403039 0.005680397 0.002217879 -0.001173330 0.006317261 -0.002091897 -0.001155721 -0.001618754 0.005394893 0.001960735 -0.002683884 -0.004992029 -0.002066935 -0.006573682 0.000612756 -0.000254379 0.002890479 -0.005160175 -0.001786615 -0.004832494 0.006045654 -0.006416360 0.054100973 0.014193221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.870600330432 -584.870636896571 -0.000036566140 -584.870628575094 0.000008321477 -584.870637284411 -0.000008709316 -584.870637636917 -0.000000352506 -584.870637658437 -0.000000021520 -584.870637664706 -0.000000006269 -584.870637664785 -0.000000000079 -584.870637664812 -0.000000000028 -584.870637664809 0.000000000003 -584.870637665 10 5.822302200501e+02 -2.684738008965e+03 8.584785471239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817400 -18.763497 -14.142934 -14.100371 -14.038838 -10.060599 -9.967628 -9.924155 -9.922650 -9.921078 -9.920697 -9.920096 -1.072185 -0.989414 -0.899057 -0.854376 -0.787690 -0.699989 -0.692283 -0.664111 -0.594750 -0.563496 -0.542254 -0.515755 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-0.41047 -0.38203 -0.46155 -0.02623 0.09914 -0.26377 -0.01080 0.16709 -0.14839 -0.02133 -0.07436 -0.17502 -0.28783 0.16995 0.32340 -0.08044 0.01457 -0.32365 0.05165 0.20850 -0.12294 0.40542 0.32374 0.19513 -0.07705 -0.03323 0.02748 -0.58209 -0.20360 0.22250 -0.20399 0.45322 0.46358 -1.45399 0.64014 -1.48039 -1.08817 -0.91364 -0.12829 -0.32033 -0.49961 -0.18973 0.88011 0.31203 -0.07063 -0.40186 -0.42076 0.14568 0.25735 0.03708 -0.43267 0.68636 0.01197 0.01194 -0.51464 -0.37010 -0.02630 0.00832 -0.01590 0.00533 -0.00445 -0.00315 -0.00566 0.01227 -0.01561 0.00456 -0.03882 -0.02029 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85916 0.97711 0.85245 1.25310 1.06813 1.05737 0.39862 0.26902 0.37122 1.13269 0.85896 0.98532 0.93082 0.95679 1.30749 1.04488 0.19154 0.46309 0.39545 1.15947 0.83064 0.84463 0.78875 0.97667 0.93330 1.08559 0.18837 0.11320 0.39896 1.16062 0.82941 0.97353 0.85799 0.96953 0.89911 0.78020 0.04503 0.17761 0.22555 1.15913 0.83126 0.82863 0.73327 0.95012 1.04667 1.14735 0.16874 0.27131 0.49218 1.17437 0.81411 0.76492 0.31245 0.77900 0.94371 0.85442 -0.13094 -0.11893 0.11454 1.17439 0.81407 0.75756 0.53390 0.92651 0.89942 0.78630 0.05205 0.14769 0.22229 1.17439 0.81407 0.75642 0.53929 0.92869 0.89355 0.79118 0.08630 0.15390 0.21314 1.17441 0.81416 0.75668 0.52794 0.91521 0.90064 0.79020 0.00961 0.12113 0.20412 1.17441 0.81417 0.75622 0.52562 0.91478 0.89935 0.79227 0.00747 0.11174 0.21647 1.17443 0.81417 0.75759 0.53396 0.94230 0.87778 0.77936 0.14644 0.02431 0.18630 1.17454 0.81439 0.79884 0.13670 0.85780 0.83119 0.78579 0.09190 0.08768 0.14673 0.51155 0.22403 0.51197 0.23428 0.51495 0.25170 0.51499 0.25138 0.51518 0.25064 0.46381 0.16492 0.48629 0.17020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.238717 -0.267035 -0.319585 0.081419 -0.628653 0.492368 -0.314174 -0.350932 -0.214106 -0.212510 -0.236628 0.274431 0.264424 0.253755 0.233350 0.233632 0.234177 0.371266 0.343516 0.00000 -1.36128515e-01 1.23995439e-01 -1.87179727e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3460 0.3152 -0.0476 0.4704 -52.1413 -74.3301 -71.4338 5.5988 -0.9851 7.9755 13.8271 -8.3617 -5.4654 5.5988 -0.9851 7.9755 20.3301 -13.3484 -22.3204 -15.2946 25.9960 -15.7491 4.3334 -2.9171 -8.4490 -3.1907 -1582.4144 -675.8799 -173.4189 85.8873 -47.0054 -1.4817 46.3418 -34.6975 7.3599 -411.5292 -376.4733 -135.1010 29.7733 -20.5493 -5.4958 0 -584.8706377 9.265E-9 1.23E-4 10.280111,-6.2166878,-4.0634232,4.1626029,-0.7324169,5.9295801 C01 [X(C7H7N3O2)] -0.1361285 0.1239954 -0.018718 @ -0.000016405 0.000147054 -0.000118941 -0.000116866 -0.000015004 -0.000008227 0.000436027 0.000108060 -0.000140255 -0.000050779 0.000186147 -0.000033101 0.000203102 0.000037165 -0.000051773 -0.000086963 -0.000060229 0.000018658 0.000047937 0.000087521 0.000011012 0.000177338 -0.000009513 0.000005993 -0.000038046 0.000018868 -0.000003868 -0.000064132 -0.000021011 0.000009633 -0.000016412 0.000004326 -0.000013118 -0.000303082 -0.000467853 0.000346482 0.000003638 0.000003465 -0.000007482 -0.000015752 -0.000013032 0.000009938 -0.000002482 0.000011392 -0.000002380 -0.000010901 -0.000002333 -0.000015021 -0.000017011 -0.000014426 -0.000008870 -0.000012236 -0.000000903 -0.000012353 -0.000116973 0.000000306 0.000013673 158.0938 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000022649 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.inp" -scrdir="/scratch/" chk=000022649-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 000022649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 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 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 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 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| 0.000453 0.000121 0.020462 0.004648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.765958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.1586146465 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.178881 0.000000 2.384973 2.308968 0.000000 3.726561 1.285592 1.422237 0.000000 2.336405 2.614620 2.399974 2.938432 0.000000 2.843616 3.562183 1.451159 2.381137 3.734986 0.000000 2.894080 4.690733 2.491230 3.579855 4.379427 1.415038 0.000000 4.047894 4.045899 2.464649 2.819385 4.772304 1.415909 2.460284 0.000000 4.115809 5.914582 3.772932 4.711890 5.765568 2.437185 1.410639 2.826172 0.000000 4.995740 5.420309 3.758061 4.166956 6.070555 2.441775 2.833262 1.410572 2.445879 0.000000 5.027293 6.224271 4.271107 4.953193 6.491732 2.820586 2.453571 2.449152 1.414254 1.413732 0.000000 1.255674 2.933884 1.490777 2.624659 1.369569 2.540844 3.077738 3.700002 4.439035 4.892437 5.195057 0.000000 2.498310 4.839865 2.724728 3.915938 4.076646 2.180325 1.092000 3.449159 2.178539 3.925249 3.444541 2.855934 0.000000 4.509540 3.657198 2.671371 2.582533 4.782212 2.176127 3.446562 1.093815 3.919902 2.183114 3.444863 3.941627 4.346381 0.000000 4.628293 6.817159 4.655870 5.657689 6.446787 3.428063 2.168545 3.921227 1.095060 3.439516 2.179879 5.128850 2.501396 5.014938 0.000000 5.970685 6.041600 4.633124 4.837387 6.924682 3.432979 3.928352 2.170641 3.440449 1.095096 2.180742 5.814159 5.020333 2.510365 4.347839 0.000000 6.017850 7.291134 5.366325 6.013389 7.574213 3.915823 3.444385 3.441345 2.180367 2.180229 1.095245 6.264088 4.348086 4.351310 2.512692 2.514706 0.000000 3.239962 1.806225 2.532663 2.521962 1.030523 3.979714 4.828366 4.849115 6.202788 6.220598 6.799828 2.083607 4.651556 4.677626 6.966939 6.993376 7.894911 0.000000 2.567650 3.557013 3.331979 3.957511 1.019251 4.569485 5.049040 5.651469 6.417818 6.902539 7.234069 2.045297 4.604150 5.698536 7.002035 7.776418 8.295508 1.802173 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,9,10,7,8,6,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s3;s6;s6;s7;s8;s9s10;s1s3s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.8349849 0.6462167 0.5110535 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= 3741 NPrTT= 19579 LenC2= 3514 LenP2D= 12549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.63D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.546860020254 -583.722557679409 0.824302340845 -584.078719627210 -0.356161947801 -583.618118900018 0.460600727192 -584.840313399793 -1.222194499775 -584.852157591539 -0.011844191746 -584.868350875361 -0.016193283821 -584.870390163265 -0.002039287904 -584.870573157597 -0.000182994332 -584.870581748727 -0.000008591131 -584.870585187612 -0.000003438885 -584.870619826432 -0.000034638820 -584.870618144723 0.000001681710 -584.870620146469 -0.000002001746 -584.870620157081 -0.000000010612 -584.870620191487 -0.000000034407 -584.870620210425 -0.000000018937 -584.870620212185 -0.000000001760 -584.870620212226 -0.000000000041 -584.870620212235 -0.000000000009 -584.870620212236 -0.000000000002 -584.870620212 21 5.822303604143e+02 -2.684738374076e+03 8.584787788031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 4.25D+02 1.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.92D+02 3.58D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.41D-01 8.88D-02. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 4.09D-04 2.93D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.11D-07 4.43D-05. 9 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.36D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.80D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.632 -11.508 105.052 4.017 8.612 54.110 317.778 -73.022 256.787 20.746 15.805 94.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.500S 2017-04-30T11:49:10.000+02:00 -18.81740 -18.76349 -14.14293 -14.10037 -14.03883 -10.06059 -9.96762 -9.92415 -9.92264 -9.92107 -9.92069 -9.92009 -1.07218 -0.98941 -0.89906 -0.85437 -0.78769 -0.69999 -0.69228 -0.66411 -0.59475 -0.56349 -0.54225 -0.51575 -0.49235 -0.47233 -0.44664 -0.44306 -0.41066 -0.40529 -0.39213 -0.38551 -0.38375 -0.36055 -0.34408 -0.33317 -0.32174 -0.28639 -0.25538 -0.25260 -0.23810 -0.22954 -0.21785 -0.13578 -0.05715 -0.04980 -0.01404 0.05082 0.06047 0.08176 0.09041 0.10864 0.12169 0.12940 0.13624 0.14217 0.15469 0.15533 0.20255 0.21034 0.22002 0.23672 0.24420 0.26521 0.26746 0.28063 0.28923 0.32100 0.32438 0.33040 0.34006 0.34630 0.35555 0.37063 0.37923 0.38293 0.39509 0.40432 0.41814 0.42284 0.43977 0.44886 0.46091 0.46197 0.47782 0.49122 0.51023 0.54373 0.56061 0.58591 0.59709 0.60639 0.62058 0.63728 0.64990 0.67820 0.68771 0.74988 0.75589 0.78376 0.79207 0.86566 0.87425 0.88601 0.90617 0.92479 0.93380 0.96250 0.97860 0.99891 1.03332 1.08926 1.11556 1.16006 1.21176 1.23315 1.30333 1.31650 1.43064 1.48121 1.58032 1.64773 22.26247 22.35963 22.52074 22.54425 22.61668 22.65663 22.75507 31.29960 31.43478 31.46559 41.44670 41.51973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.238736 -0.267047 -0.319651 0.081432 -0.628697 0.492480 -0.314231 -0.350946 -0.214096 -0.212559 -0.236631 0.274549 0.264434 0.253755 0.233342 0.233650 0.234180 0.371261 0.343510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.238736 -0.267047 -0.319651 0.081432 0.086074 0.492480 -0.049796 -0.097191 0.019246 0.021091 -0.002451 0.274549 0.00000 -1.34511215e-01 1.26954983e-01 -6.51032565e-03 1.55632317e+02 -1.15081365e+01 1.05052272e+02 4.01713612e+00 8.61178636e+00 5.41098253e+01 -8.7879 -5.1161 -3.0957 -0.0016 -0.0012 -0.0009 57.0239 58.2730 105.2441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.0223 58.2437 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