Gaussian 09 GINC-KIMIK2034 CBGUSER 000068131 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.0852999999999 0 1 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23307.inp" -scrdir="/scratch/" chk=000068131.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 000068131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 13 14 14 14 10 20 6 6 7 7 9 11 9 10 14 12 13 12 13 15 16 17 18 19 1.3628 0.9725 1.2535 1.2535 1.2548 1.2547 1.4226 1.4201 1.3949 1.3949 1.4966 1.395 1.395 1.3948 1.3948 1.0876 1.0875 1.0954 1.0964 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 4 4 5 9 9 10 6 6 8 1 1 8 7 7 12 9 9 11 10 10 11 8 8 8 17 17 18 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 3 9 9 5 11 11 10 14 14 8 12 12 8 13 13 12 13 13 11 15 15 11 16 16 17 18 19 18 19 19 109.1852 122.2411 118.8786 118.8804 122.0401 118.984 118.9759 119.9882 120.6036 119.4082 121.0156 118.979 120.0053 120.8562 119.1412 120.0026 120.0165 119.9826 120.0009 120.0013 120.2143 119.7844 120.0017 118.7878 121.2105 111.8136 111.6509 111.8196 104.2452 112.5697 104.247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 2 2 3 3 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 6 6 8 8 1 1 8 8 7 7 13 13 7 7 12 12 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 10 10 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 8 13 8 12 8 12 12 13 12 13 6 12 6 12 1 13 1 13 17 18 19 17 18 19 11 15 11 15 11 16 11 16 9 15 9 15 10 16 10 16 179.9871 0.016 -179.9944 0.001 -0.0205 179.9749 0.0052 -179.9948 179.9791 -0.0209 179.9954 0.0 -0.004 -179.9994 -179.9709 0.0 0.0285 179.9994 63.6511 -179.9864 -63.6178 -116.3483 0.0142 116.3828 179.9998 0.0093 -0.0047 -179.9952 179.9761 -0.0271 0.0047 -179.9985 -179.9905 0.0 0.0095 180.0 179.9905 -0.0062 -0.0095 179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4282 LenP2D= 15056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.55D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00811 0.01393 0.01417 0.01426 0.01578 0.01932 0.01951 0.02155 0.02156 0.02156 0.02157 0.02157 0.02160 0.02184 0.06512 0.07272 0.09714 0.14668 0.15757 0.16004 0.16007 0.16015 0.16400 0.20613 0.23465 0.24526 0.24622 0.25000 0.25000 0.25002 0.25002 0.25055 0.29530 0.32807 0.33659 0.34186 0.34201 0.35089 0.35183 0.36484 0.40539 0.42399 0.43678 0.43917 0.46216 0.46354 0.48050 0.52523 0.52876 0.61394 0.65467 0.81426 0.81897 0.82008 RFO step: Lambda=-6.16462857D-07. 1 2 3 0.00075703 0.00000104 0.00000000 0.00000123 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.64272 1.86951 2.43804 2.43589 2.43375 2.44146 2.82852 2.80675 2.69391 2.70936 2.85648 2.66925 2.65990 2.64507 2.66137 2.06262 2.06995 2.08563 2.07551 2.08562 1.94893 2.15488 2.05111 2.07720 2.17244 2.06030 2.05044 2.01348 2.20166 2.06805 2.12118 2.00456 2.15744 2.02592 2.11575 2.14152 2.08124 2.07020 2.13175 2.05473 2.10812 2.12033 2.06746 2.13786 2.07787 1.93991 1.91849 1.93992 1.91267 1.83858 1.91270 -3.14155 0.00004 -3.14157 0.00003 -0.00072 3.14087 -0.00019 3.14139 -3.14145 0.00013 3.14158 -0.00001 -0.00004 3.14155 3.14159 0.00000 0.00003 -3.14156 1.02120 -3.14135 -1.02068 -2.12042 0.00021 2.12088 -3.14159 0.00002 0.00000 -3.14157 -3.14158 0.00000 0.00001 3.14159 3.14159 -0.00002 0.00001 3.14159 3.14159 0.00001 -0.00002 3.14159 -0.00003 0.00003 -0.00020 -0.00010 -0.00011 -0.00012 0.00031 0.00016 0.00005 0.00008 0.00002 0.00015 0.00005 -0.00001 0.00004 0.00002 0.00005 0.00000 0.00010 0.00000 -0.00002 -0.00004 0.00011 -0.00007 0.00010 -0.00002 -0.00008 0.00006 0.00004 -0.00010 0.00007 0.00003 -0.00011 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00005 -0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00035 -0.00018 -0.00025 -0.00023 0.00075 0.00045 0.00000 0.00020 0.00001 0.00035 0.00006 -0.00006 0.00010 0.00007 0.00014 0.00002 0.00027 0.00002 -0.00022 0.00002 0.00035 -0.00037 0.00038 -0.00011 -0.00027 0.00025 0.00011 -0.00036 0.00025 0.00012 -0.00037 0.00006 0.00006 -0.00012 0.00012 -0.00001 -0.00011 0.00028 -0.00024 -0.00004 0.00007 -0.00002 -0.00005 0.00020 -0.00004 0.00022 -0.00050 0.00061 -0.00050 -0.00001 -0.00001 -0.00218 -0.00215 0.00203 0.00206 0.00178 0.00180 -0.00180 -0.00178 -0.00003 -0.00006 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00055 0.00003 -0.00048 0.00057 0.00006 -0.00046 0.00007 -0.00002 0.00010 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00007 0.00001 -0.00010 -0.00001 0.00004 0.00000 0.00006 0.00002 -0.00007 0.00004 -0.00036 -0.00018 -0.00026 -0.00024 0.00076 0.00047 -0.00001 0.00021 0.00002 0.00036 0.00007 -0.00006 0.00010 0.00008 0.00014 0.00002 0.00028 0.00003 -0.00023 0.00006 0.00033 -0.00040 0.00038 -0.00012 -0.00027 0.00025 0.00011 -0.00035 0.00025 0.00012 -0.00037 0.00006 0.00006 -0.00012 0.00012 0.00000 -0.00012 0.00028 -0.00024 -0.00004 0.00008 -0.00002 -0.00006 0.00021 -0.00003 0.00023 -0.00051 0.00061 -0.00052 -0.00001 -0.00001 -0.00217 -0.00215 0.00203 0.00205 0.00177 0.00180 -0.00180 -0.00177 -0.00003 -0.00006 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00055 0.00003 -0.00048 0.00057 0.00006 -0.00046 0.00007 -0.00002 0.00010 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00007 0.00001 -0.00010 -0.00001 0.00004 0.00000 0.00006 0.00002 2.64265 1.86955 2.43768 2.43571 2.43349 2.44122 2.82928 2.80722 2.69391 2.70958 2.85650 2.66961 2.65997 2.64501 2.66148 2.06270 2.07010 2.08565 2.07578 2.08565 1.94870 2.15493 2.05145 2.07680 2.17282 2.06018 2.05018 2.01372 2.20176 2.06770 2.12143 2.00468 2.15707 2.02598 2.11581 2.14140 2.08136 2.07020 2.13163 2.05501 2.10788 2.12029 2.06754 2.13784 2.07781 1.94013 1.91846 1.94015 1.91217 1.83919 1.91219 -3.14156 0.00003 3.13944 -0.00212 0.00130 -3.14026 0.00158 -3.14000 3.13993 -0.00164 3.14156 -0.00007 -0.00005 3.14151 -3.14157 0.00002 0.00003 -3.14156 1.02176 -3.14132 -1.02116 -2.11985 0.00026 2.12042 -3.14152 0.00000 0.00010 -3.14156 3.14158 0.00002 -0.00001 -3.14157 3.14152 0.00000 -0.00009 3.14157 -3.14156 0.00000 0.00005 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000062 0.002849 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.176081e-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 R20 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 13 14 14 14 10 20 6 6 7 7 9 11 9 10 14 12 13 12 13 15 16 17 18 19 1.3985 0.9893 1.2902 1.289 1.2879 1.292 1.4968 1.4853 1.4256 1.4337 1.5116 1.4125 1.4076 1.3997 1.4083 1.0915 1.0954 1.1037 1.0983 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 10 2 2 3 4 4 5 9 9 10 6 6 8 1 1 8 7 7 12 9 9 11 10 10 11 8 8 8 17 17 18 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 3 9 9 5 11 11 10 14 14 8 12 12 8 13 13 12 13 13 11 15 15 11 16 16 17 18 19 18 19 19 111.6654 123.4653 117.5201 119.0145 124.4716 118.0467 117.4817 115.3636 126.1456 118.4907 121.5347 114.8531 123.6123 116.0766 121.2234 122.7 119.246 118.6137 122.1402 117.7273 120.7866 121.4861 118.4565 122.4903 119.0532 111.1488 109.9212 111.1494 109.5882 105.3431 109.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 2 2 3 3 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 6 6 8 8 1 1 8 8 7 7 13 13 7 7 12 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 10 10 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 8 13 8 12 8 12 12 13 12 13 6 12 6 12 1 13 1 13 17 18 19 17 18 19 11 15 11 15 11 16 11 16 9 15 9 15 10 16 10 -179.9976 0.0023 180.0015 0.0015 -0.0414 -180.0415 -0.0111 -180.0117 180.0081 0.0074 179.9995 -0.0004 -0.0025 179.9976 -180.0002 0.0 0.0017 -179.9982 58.5107 -179.9861 -58.4804 -121.4914 0.0119 121.5175 -179.9997 0.0011 0.0002 -179.999 180.0008 0.0001 0.0007 -180.0001 179.9998 -0.001 0.0005 179.9997 -180.0002 0.0005 -0.0009 -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 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.946834 0.000000 5.014529 2.195267 0.000000 5.925175 4.796396 6.212655 0.000000 4.957077 6.199102 7.024818 2.195267 0.000000 4.850844 1.253516 1.253534 4.997267 5.977880 0.000000 4.815528 4.984345 5.980348 1.254761 1.254721 4.865178 0.000000 2.398556 3.578142 2.748538 4.941658 4.941126 2.452475 4.210015 0.000000 3.666834 2.305973 2.306010 4.122232 4.721472 1.422590 3.714447 1.394934 0.000000 1.362810 4.721863 4.142136 4.721647 4.121427 3.724749 3.714236 1.394924 2.415945 0.000000 3.653406 4.101025 4.720782 2.306051 2.305920 3.708286 1.420070 2.789945 2.415987 2.416053 0.000000 4.152443 2.706604 3.561420 2.728040 3.569849 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0.00027 0.06528 0.01284 0.07715 0.11620 0.00022 0.07654 0.00003 -0.14087 0.06088 0.00684 0.00010 0.03452 0.14340 -0.00418 -0.01610 -0.21695 0.00018 0.05048 0.00050 -0.02981 -0.21706 0.00030 0.00011 0.00173 -0.32715 0.27592 -0.08849 -0.32567 -0.05280 0.63860 0.44522 0.12041 0.25453 -0.39734 -0.28748 -0.23423 0.46640 0.13483 -0.08319 -0.00023 -0.47759 -0.14848 0.01353 0.17245 -0.07393 -0.00468 -0.06055 -0.05192 -0.65832 -0.16685 -0.07946 -0.00425 0.00028 0.00655 0.00849 -0.00191 -0.00436 0.00588 0.00209 0.00396 0.00115 -0.00141 -0.03194 -0.00546 0.00434 0.00054 0.00008 0.00004 0.00009 0.00002 0.00022 0.00007 -0.00144 0.00108 0.00013 0.00131 -0.00096 0.00017 0.00046 -0.00163 -0.00078 0.00412 -0.00122 -0.00130 -0.00437 0.00411 -0.01381 -0.00827 0.00401 0.05363 0.06261 0.01259 0.06988 0.01803 -0.00009 0.00003 0.05488 -0.03499 -0.02498 -0.00864 -0.00997 -0.00001 0.04976 -0.05349 0.00031 -0.05620 -0.00008 0.04493 -0.00001 -0.00001 0.00002 -0.01047 0.01169 0.01067 -0.00001 0.01527 -0.00002 -0.00001 0.00014 -0.00004 1.29085 0.15801 -0.00055 0.25574 -0.05901 -0.16412 0.11780 0.20848 -0.17527 0.08608 0.89249 -0.10564 -0.01174 -0.63538 -0.62855 0.00001 0.36238 0.00071 0.33601 -0.41072 -0.00059 0.17955 0.50428 0.01550 -0.10799 0.00034 0.30309 0.06416 -0.23639 0.22233 0.00080 0.00021 -0.08299 -0.21746 0.00161 0.46735 0.00094 0.01854 -0.00019 -0.10154 -0.12943 -0.02406 0.00001 -0.16943 0.21023 -0.16579 -0.10356 0.37589 -0.00053 -0.08029 -0.00123 -0.19522 0.42919 -0.00103 -0.00027 -0.00231 0.41190 -0.79428 0.17923 1.20569 -0.58765 -0.61075 -0.31716 -0.66033 -1.13582 0.17314 0.10065 -0.17276 -0.75929 -0.06310 -0.78767 0.00029 -0.14313 -0.18456 0.14811 0.23089 -0.04942 0.06054 0.05548 0.07494 0.28910 0.00187 -0.08602 -0.00830 -0.03057 -0.06657 -0.05064 0.03413 0.05402 -0.02666 -0.01085 0.00522 -0.00619 -0.00543 -0.01086 -0.00393 0.01022 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13224 0.85947 0.94853 0.88303 1.15648 1.01527 1.31112 0.34975 0.23548 0.51071 1.13268 0.85886 0.98687 0.92139 1.36382 0.91443 1.04014 0.42439 0.18174 0.35711 1.13267 0.85886 0.98610 0.92682 0.95839 1.33262 1.03305 0.20027 0.37923 0.36492 1.13269 0.85886 0.98782 0.92070 1.37346 0.90583 1.03655 0.43520 0.17449 0.35554 1.13268 0.85888 0.98628 0.91925 1.09757 1.18041 1.04157 0.28712 0.32877 0.36110 1.15951 0.83050 0.89663 0.58653 0.99756 0.99071 0.98686 0.12577 0.09988 0.30566 1.15951 0.83051 0.89742 0.58207 1.01781 0.97184 0.98517 0.15751 0.07544 0.30550 1.17433 0.81385 0.76243 0.36688 0.94148 0.91872 0.75048 -0.02443 -0.08074 0.19179 1.17423 0.81384 0.76273 0.33260 0.87245 0.90248 0.86143 -0.13557 -0.16587 0.21854 1.17432 0.81388 0.77277 0.28775 0.96593 0.79519 0.82167 -0.10909 -0.01237 0.19224 1.17426 0.81395 0.76859 0.29647 0.82901 0.94289 0.85851 -0.10597 -0.31784 0.21630 1.17429 0.81396 0.75192 0.59592 0.90868 0.99193 0.74484 0.25507 0.19407 0.18403 1.17427 0.81400 0.74826 0.58312 0.94041 0.93545 0.78176 0.16895 0.28315 0.23134 1.17412 0.81426 0.72420 0.71913 0.86702 0.95195 0.93873 0.11661 0.24291 0.23642 0.49962 0.15957 0.50864 0.20757 0.50647 0.23521 0.51268 0.22003 0.50652 0.23514 0.48902 0.13503 0.3008 5.4789 -0.0002 5.4871 -101.2847 -80.6986 -77.1425 -2.3193 0.0057 -0.0025 -14.9095 5.6767 9.2328 -2.3193 0.0057 -0.0025 34.8528 43.9244 -0.0020 -31.5035 35.3605 -0.0033 -1.1453 -7.7576 -0.0056 0.0030 -2551.5508 -1174.0767 -77.1776 19.3077 0.0445 -82.8849 -0.0325 -0.0085 -0.0014 -613.9810 -347.8074 -217.6204 -0.0095 0.0178 -5.2977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.048042 0.000000 5.161396 2.271602 0.000000 6.059323 4.758761 6.307561 0.000000 5.056435 6.235194 7.175745 2.282839 0.000000 4.951503 1.290156 1.289018 5.046247 6.076457 0.000000 4.933415 4.987473 6.107351 1.287886 1.291964 4.939977 0.000000 2.402919 3.690930 2.868931 5.078450 5.060741 2.550401 4.338591 0.000000 3.680237 2.385253 2.402824 4.186941 4.783204 1.496787 3.771731 1.425556 0.000000 1.398470 4.800364 4.293524 4.798461 4.164370 3.818151 3.774185 1.433733 2.416367 0.000000 3.712774 4.089812 4.802906 2.379809 2.376176 3.741195 1.485268 2.853357 2.407098 2.419454 0.000000 4.222205 2.690100 3.630126 2.775956 3.640307 2.452086 2.489297 2.501345 1.412506 2.824150 1.399712 0.000000 2.444937 4.983182 5.097114 3.643869 2.757395 4.301066 2.488561 2.493451 2.806723 1.407560 1.408338 2.457644 0.000000 2.770458 4.387121 2.732918 6.575170 6.522072 3.100479 5.847791 1.511583 2.618993 2.531415 4.363019 3.917871 3.848841 0.000000 5.313573 2.316411 3.919737 2.469257 4.000040 2.634046 2.720055 3.483465 2.182839 3.915623 2.178633 1.091493 3.449847 4.800012 0.000000 2.734440 6.039642 6.181093 3.953495 2.396008 5.394976 2.674095 3.494916 3.901659 2.199419 2.163689 3.435129 1.095372 4.730718 4.335759 0.000000 3.546363 4.331406 2.489597 6.984151 7.098952 3.086242 6.353796 2.169509 2.951741 3.275621 4.890519 4.288868 4.512684 1.103665 5.057821 5.420432 0.000000 2.227687 5.448327 3.820919 7.140879 6.742975 4.170299 6.260240 2.150004 3.493344 2.579774 4.810173 4.649866 3.987233 1.098311 5.625300 4.675517 1.799206 0.000000 3.546652 4.331070 2.489749 6.984125 7.099047 3.085899 6.353783 2.169512 2.951567 3.275778 4.890507 4.288737 4.512795 1.103662 5.057623 5.420595 1.755205 1.799221 0.000000 0.989301 6.787559 6.083919 6.123564 4.769891 5.767654 4.903502 3.256173 4.402433 1.988964 3.906040 4.695095 2.509503 3.758816 5.772497 2.374192 4.511234 3.178472 4.511519 0.000000 0.9366868 0.5328476 0.3403493 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 4656 NPrTT= 24622 LenC2= 4257 LenP2D= 14908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.402143610709 -754.572272783845 -0.170129173136 -754.825079858728 -0.252807074883 -754.288823486138 0.536256372590 -754.831130571425 -0.542307085287 -754.878055554178 -0.046924982753 -754.880609959692 -0.002554405514 -754.881205036234 -0.000595076541 -754.881265968315 -0.000060932082 -754.881287351446 -0.000021383131 -754.881287997296 -0.000000645850 -754.881369645722 -0.000081648426 -754.881369680434 -0.000000034712 -754.881369746740 -0.000000066306 -754.881369758590 -0.000000011850 -754.881369828222 -0.000000069632 -754.881369832562 -0.000000004340 -754.881369832672 -0.000000000110 -754.881369832682 -0.000000000010 -754.881369832707 -0.000000000025 -754.881369832704 0.000000000003 -754.881369833 21 7.529091320028e+02 -3.546358704204e+03 1.149685696110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18327945e-01 2.15555331e+00 -9.25990207e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021471446 0.014158605 0.000018233 -0.017354467 -0.048907758 0.000017305 0.046828792 0.010150609 0.000009437 0.000517776 -0.049583104 -0.000021087 -0.033136251 0.040050351 -0.000008811 0.000001004 -0.003829130 -0.000048423 -0.004642037 -0.005447544 0.000045144 0.038694288 0.012968800 0.000019842 -0.036037220 0.017242343 0.000012790 -0.019284945 -0.015423473 -0.000045865 0.033057085 0.010674917 -0.000017498 -0.007002336 -0.022314311 0.000012879 -0.009174302 0.008091198 0.000013771 0.001787601 0.031877857 -0.000058254 -0.000527218 -0.003686282 -0.000004038 -0.008862947 -0.000641174 -0.000001553 0.006447290 -0.007507867 0.002196373 -0.008311651 0.006773591 -0.000000514 0.006483096 -0.007531954 -0.002136775 -0.010955004 0.012884329 -0.000002953 0.049583104 0.017498153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.905435359461 -754.906277191709 -0.000841832249 -754.906266786840 0.000010404869 -754.906277293265 -0.000010506425 -754.906262474983 0.000014818282 -754.906291203507 -0.000028728524 -754.906300678285 -0.000009474778 -754.906300699420 -0.000000021135 -754.906300661635 0.000000037785 -754.906300779731 -0.000000118096 -754.906300864948 -0.000000085217 -754.906300866218 -0.000000001270 -754.906300866436 -0.000000000219 -754.906300866668 -0.000000000231 -754.906300866648 0.000000000019 -754.906300867 15 7.517627882418e+02 -3.507256499139e+03 1.131046300166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 V V V V V V V V V V -18.840092 -18.821523 -18.821081 -18.819201 -18.817773 -14.232565 -14.231463 -10.026438 -10.007645 -10.005883 -9.985878 -9.969652 -9.964653 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0.921651 0.973152 0.997926 1.015637 1.049246 1.073771 1.075817 1.094503 1.202868 1.243821 1.304035 1.315569 1.356067 1.388246 1.530543 1.566636 1.674189 1.719904 1.768803 22.205710 22.502574 22.529848 22.602985 22.627910 22.644253 22.727965 31.306398 31.336802 41.427272 41.436876 41.471752 41.527875 41.553245 29.116597 29.116595 29.116755 29.116404 29.116525 22.046761 22.046954 15.956068 15.954251 15.953945 15.955454 15.952798 15.952459 15.955170 2.498808 2.499622 2.570332 2.817784 2.819062 1.641275 1.847125 1.862800 1.753298 2.027598 1.752290 1.801797 2.280005 2.230336 1.852185 1.644780 1.848777 1.738862 1.920249 1.785428 2.493574 2.277244 1.227025 1.448525 1.653940 1.189098 1.465662 1.568775 1.947019 2.039148 2.376079 1.919881 2.390590 2.397195 2.590986 2.600821 1.746682 2.365040 2.550688 1.919786 2.002800 1.621824 2.795974 1.953280 3.293879 1.937731 2.170181 2.025618 1.743454 2.202420 1.959806 1.774070 2.229520 1.075088 2.048560 2.468024 2.544830 1.301505 2.370069 1.370612 1.638354 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85945 0.94828 0.89819 1.15368 0.99344 1.31140 0.37504 0.24076 0.52168 1.13277 0.85880 0.99271 0.93145 1.33879 0.90792 1.03773 0.42270 0.19894 0.36651 1.13276 0.85881 0.99189 0.93395 0.92416 1.33180 1.03113 0.20309 0.40890 0.37053 1.13278 0.85879 0.99404 0.92947 1.37039 0.87846 1.03297 0.44338 0.18051 0.36274 1.13277 0.85881 0.99219 0.92939 1.10143 1.14392 1.03897 0.30403 0.32846 0.37052 1.15968 0.83046 0.89513 0.65062 0.97204 0.97042 0.96243 0.12073 0.10731 0.31191 1.15966 0.83047 0.89505 0.64326 0.99529 0.95105 0.96358 0.16333 0.06915 0.31164 1.17442 0.81390 0.76168 0.41286 0.92569 0.89870 0.74171 -0.04794 -0.09469 0.19841 1.17438 0.81386 0.75982 0.43252 0.84765 0.87186 0.84952 -0.12078 -0.16484 0.22920 1.17443 0.81392 0.77119 0.34902 0.95167 0.76970 0.81351 -0.10699 -0.01638 0.20483 1.17437 0.81396 0.76722 0.36042 0.80327 0.93234 0.84612 -0.11129 -0.30098 0.22309 1.17432 0.81398 0.75227 0.60505 0.89860 0.98822 0.74711 0.22406 0.16577 0.19117 1.17429 0.81404 0.74667 0.58588 0.93673 0.92448 0.78287 0.15764 0.24357 0.23268 1.17416 0.81431 0.72445 0.72861 0.86124 0.94819 0.93531 0.12232 0.22934 0.22654 0.49539 0.16559 0.50189 0.20923 0.50184 0.24089 0.50742 0.22059 0.50184 0.24092 0.47882 0.14358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C H H H H H H -0.434200 -0.188340 -0.187020 -0.183543 -0.200502 0.019270 0.017521 0.215272 0.306799 0.275087 0.491495 -0.560543 -0.598858 -0.764445 0.339020 0.288879 0.257275 0.271995 0.257239 0.377599 0.00000 1.60220830e-01 2.24140761e+00 4.29646993e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4072 5.6971 0.0011 5.7116 -100.6404 -79.5749 -78.1769 -1.8096 0.0009 -0.0009 -14.5096 6.5558 7.9538 -1.8096 0.0009 -0.0009 38.2310 56.6859 0.0011 -30.4770 37.7893 0.0187 -1.1843 -6.8504 -0.0009 0.0001 -2604.1123 -1216.0924 -78.6920 16.8057 -0.0376 -84.8518 0.0015 -0.0361 -0.0012 -638.4233 -360.5280 -231.6917 -0.0175 -0.0128 -7.6418 0 -754.9063009 6.5E-9 1.033E-4 -10.7875644,4.8741123,5.9134521,-1.3454142,0.0006676,-0.0007012 C01 [X(C7H6N2O5)] 0.1602208 2.2414076 0.0004296 @ 0.000034297 -0.000043683 -0.000000086 0.000109938 0.000176912 0.000033828 -0.000096598 -0.000018150 0.000032747 0.000065312 0.000106912 0.000015406 0.000136348 -0.000023857 0.000015289 0.000159276 -0.000421327 -0.000094274 -0.000352038 -0.000146649 -0.000043466 -0.000046757 -0.000067998 0.000002839 0.000071501 0.000166362 0.000022003 0.000007786 0.000178187 -0.000002436 0.000104408 -0.000019897 0.000007608 -0.000154692 0.000106155 0.000006644 0.000026260 -0.000044503 0.000003041 0.000020661 -0.000196027 -0.000000438 0.000004165 -0.000024921 -0.000000165 -0.000040611 0.000034143 -0.000000156 -0.000021914 0.000064060 -0.000041466 0.000022560 0.000101062 0.000001067 -0.000019437 0.000064184 0.000042247 -0.000030465 0.000009033 -0.000000232 192.0852999999999 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068131 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31924.inp" -scrdir="/scratch/" chk=000068131-Freq.chk nprocshared=8 mem=31GB #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 000068131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000105 0.001414 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.550380e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.5411809891 152 360 152 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.048041 0.000000 5.161396 2.271601 0.000000 6.059322 4.758761 6.307561 0.000000 5.056435 6.235193 7.175744 2.282839 0.000000 4.951502 1.290156 1.289018 5.046247 6.076456 0.000000 4.933415 4.987474 6.107351 1.287887 1.291963 4.939978 0.000000 2.402919 3.690929 2.868930 5.078450 5.060741 2.550401 4.338592 0.000000 3.680237 2.385253 2.402823 4.186941 4.783204 1.496786 3.771731 1.425556 0.000000 1.398470 4.800363 4.293524 4.798461 4.164369 3.818151 3.774184 1.433733 2.416367 0.000000 3.712774 4.089811 4.802905 2.379809 2.376176 3.741195 1.485269 2.853357 2.407098 2.419453 0.000000 4.222205 2.690100 3.630125 2.775955 3.640306 2.452087 2.489298 2.501346 1.412507 2.824150 1.399712 0.000000 2.444936 4.983181 5.097113 3.643870 2.757395 4.301066 2.488561 2.493451 2.806723 1.407559 1.408339 2.457644 0.000000 2.770457 4.387120 2.732918 6.575169 6.522071 3.100478 5.847790 1.511583 2.618992 2.531414 4.363019 3.917871 3.848840 0.000000 5.313573 2.316411 3.919737 2.469257 4.000040 2.634046 2.720056 3.483465 2.182839 3.915623 2.178633 1.091493 3.449848 4.800012 0.000000 2.734439 6.039642 6.181093 3.953495 2.396008 5.394975 2.674095 3.494916 3.901659 2.199419 2.163689 3.435129 1.095372 4.730717 4.335760 0.000000 3.546363 4.331406 2.489597 6.984151 7.098952 3.086241 6.353796 2.169508 2.951741 3.275620 4.890518 4.288868 4.512683 1.103665 5.057820 5.420431 0.000000 2.227687 5.448326 3.820919 7.140879 6.742975 4.170298 6.260240 2.150004 3.493344 2.579774 4.810173 4.649867 3.987233 1.098311 5.625301 4.675517 1.799205 0.000000 3.546651 4.331069 2.489749 6.984124 7.099047 3.085899 6.353783 2.169512 2.951567 3.275777 4.890507 4.288738 4.512794 1.103661 5.057622 5.420595 1.755205 1.799221 0.000000 0.989301 6.787558 6.083918 6.123564 4.769891 5.767653 4.903502 3.256173 4.402433 1.988964 3.906039 4.695095 2.509502 3.758816 5.772497 2.374191 4.511233 3.178472 4.511518 0.000000 C7H6N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,1,4,5,2,3/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:20OO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;s2s3;s4s5;;s6s8;s1s8;s7;s9s11;s10s11;s8;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.9366870 0.5328477 0.3403493 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= 4656 NPrTT= 24622 LenC2= 4257 LenP2D= 14908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -754.394258537929 -754.567480385437 -0.173221847507 -754.837083827440 -0.269603442003 -754.328476543529 0.508607283911 -754.835732593911 -0.507256050382 -754.598850889803 0.236881704108 -754.891735361450 -0.292884471647 -754.901112784929 -0.009377423479 -754.906007687964 -0.004894903035 -754.906282280077 -0.000274592113 -754.906314584744 -0.000032304667 -754.906316755408 -0.000002170663 -754.906301653808 0.000015101600 -754.906301028543 0.000000625265 -754.906301717858 -0.000000689316 -754.906301769999 -0.000000052141 -754.906301834017 -0.000000064018 -754.906301836229 -0.000000002212 -754.906301837418 -0.000000001189 -754.906301837628 -0.000000000210 -754.906301837616 0.000000000012 -754.906301837617 -0.000000000001 -754.906301838 22 7.517627478929e+02 -3.507256516267e+03 1.131046285547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 4160749568 MDV= 4093048285 LenX= 4093048285 LenY= 4093024740 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407886. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 5.97D+02 1.48D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 8.33D+02 7.41D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.30D+00 1.38D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.18D-03 5.70D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 2.81D-07 6.53D-05. 17 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 2.24D-11 5.80D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 7.09D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.889 3.399 141.474 0.002 -0.003 46.112 380.348 21.060 385.740 -0.012 -0.023 69.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.900S Thu Jun 1 16:05:41 2017 -18.84010 -18.82152 -18.82108 -18.81921 -18.81778 -14.23256 -14.23147 -10.02644 -10.00765 -10.00588 -9.98588 -9.96965 -9.96465 -9.91599 -1.13133 -1.13002 -1.02177 -0.97640 -0.97367 -0.85583 -0.79069 -0.75659 -0.70706 -0.67833 -0.63440 -0.60652 -0.55426 -0.52924 -0.51245 -0.49227 -0.49206 -0.48712 -0.48473 -0.46802 -0.45791 -0.44617 -0.42037 -0.39897 -0.39087 -0.37753 -0.36789 -0.34735 -0.34625 -0.29087 -0.28700 -0.28384 -0.27885 -0.27310 -0.25895 -0.25365 -0.25130 -0.16029 -0.15607 -0.07192 -0.06833 -0.00869 0.01720 0.05317 0.05588 0.07618 0.10343 0.12256 0.12383 0.13107 0.13493 0.13877 0.16312 0.16624 0.16923 0.18744 0.20688 0.21386 0.21835 0.24724 0.25549 0.26701 0.27404 0.28493 0.28760 0.29851 0.31496 0.32316 0.32687 0.33880 0.35830 0.36095 0.36625 0.37407 0.37514 0.42187 0.46413 0.47157 0.49325 0.50371 0.50761 0.51869 0.52684 0.53888 0.54493 0.55200 0.57724 0.60808 0.62816 0.64573 0.65470 0.65720 0.66223 0.68350 0.68637 0.72024 0.72703 0.73172 0.77813 0.79771 0.81929 0.84766 0.87255 0.90131 0.91216 0.92165 0.97315 0.99792 1.01563 1.04924 1.07377 1.07581 1.09450 1.20287 1.24382 1.30404 1.31554 1.35606 1.38825 1.53055 1.56663 1.67419 1.71990 1.76880 22.20571 22.50257 22.52985 22.60299 22.62791 22.64425 22.72796 31.30640 31.33680 41.42727 41.43687 41.47175 41.52787 41.55324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N C C C C C C C H H H H H H -0.434192 -0.188337 -0.187012 -0.183540 -0.200510 0.019255 0.017517 0.215286 0.306808 0.275096 0.491556 -0.560621 -0.598875 -0.764488 0.339037 0.288877 0.257286 0.272005 0.257249 0.377603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.056590 -0.188337 -0.187012 -0.183540 -0.200510 0.019255 0.017517 0.215286 0.306808 0.275096 0.491556 -0.221584 -0.309998 0.022052 0.00000 2.20258963e-01 2.23631182e+00 4.29482959e-04 1.65888998e+02 3.39895398e+00 1.41474123e+02 1.55195087e-03 -2.60629003e-03 4.61115150e+01 -30.2824 -6.5443 -0.0003 -0.0003 0.0008 1.1950 4.6681 57.1705 89.0021 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 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